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 11:32:53 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.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_11.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -4350.47 COOR>REMARK E-NOE_restraints: 34.2066 COOR>REMARK E-CDIH_restraints: 4.17179 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.85461E-02 COOR>REMARK RMS-CDIH_restraints: 0.601919 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 1 1 3 14 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 11:32:39 created by user: COOR>ATOM 1 HA1 GLY 1 34.372 -40.501 -29.322 1.00 38.51 COOR>ATOM 2 HA2 GLY 1 33.011 -40.728 -30.411 1.00 38.51 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 45.902000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.288000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.009000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.444000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.649000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -38.305000 X-PLOR>evaluate ($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= 2974(MAXA= 36000) NBOND= 2948(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 235(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3622(MAXA= 36000) NBOND= 3380(MAXB= 36000) NTHETA= 5389(MAXT= 36000) NGRP= 451(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2986(MAXA= 36000) NBOND= 2956(MAXB= 36000) NTHETA= 5177(MAXT= 36000) NGRP= 239(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3388(MAXB= 36000) NTHETA= 5393(MAXT= 36000) NGRP= 455(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2986(MAXA= 36000) NBOND= 2956(MAXB= 36000) NTHETA= 5177(MAXT= 36000) NGRP= 239(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3388(MAXB= 36000) NTHETA= 5393(MAXT= 36000) NGRP= 455(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2986(MAXA= 36000) NBOND= 2956(MAXB= 36000) NTHETA= 5177(MAXT= 36000) NGRP= 239(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3388(MAXB= 36000) NTHETA= 5393(MAXT= 36000) NGRP= 455(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2995(MAXA= 36000) NBOND= 2962(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3643(MAXA= 36000) NBOND= 3394(MAXB= 36000) NTHETA= 5396(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3169(MAXA= 36000) NBOND= 3078(MAXB= 36000) NTHETA= 5238(MAXT= 36000) NGRP= 300(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3178(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 5241(MAXT= 36000) NGRP= 303(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 5457(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3178(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 5241(MAXT= 36000) NGRP= 303(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 5457(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3178(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 5241(MAXT= 36000) NGRP= 303(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 5457(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3190(MAXA= 36000) NBOND= 3092(MAXB= 36000) NTHETA= 5245(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3838(MAXA= 36000) NBOND= 3524(MAXB= 36000) NTHETA= 5461(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3193(MAXA= 36000) NBOND= 3094(MAXB= 36000) NTHETA= 5246(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3841(MAXA= 36000) NBOND= 3526(MAXB= 36000) NTHETA= 5462(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3193(MAXA= 36000) NBOND= 3094(MAXB= 36000) NTHETA= 5246(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3841(MAXA= 36000) NBOND= 3526(MAXB= 36000) NTHETA= 5462(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3193(MAXA= 36000) NBOND= 3094(MAXB= 36000) NTHETA= 5246(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3841(MAXA= 36000) NBOND= 3526(MAXB= 36000) NTHETA= 5462(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3193(MAXA= 36000) NBOND= 3094(MAXB= 36000) NTHETA= 5246(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3841(MAXA= 36000) NBOND= 3526(MAXB= 36000) NTHETA= 5462(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3253(MAXA= 36000) NBOND= 3134(MAXB= 36000) NTHETA= 5266(MAXT= 36000) NGRP= 328(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3901(MAXA= 36000) NBOND= 3566(MAXB= 36000) NTHETA= 5482(MAXT= 36000) NGRP= 544(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 5278(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 5494(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 5278(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 5494(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 5278(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 5494(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 5278(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 5494(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 5278(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 5494(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 5278(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 5494(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 5278(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 5494(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 5278(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 5494(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 5278(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 5494(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 5278(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3937(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 5494(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3391(MAXA= 36000) NBOND= 3226(MAXB= 36000) NTHETA= 5312(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4039(MAXA= 36000) NBOND= 3658(MAXB= 36000) NTHETA= 5528(MAXT= 36000) NGRP= 590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3391(MAXA= 36000) NBOND= 3226(MAXB= 36000) NTHETA= 5312(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4039(MAXA= 36000) NBOND= 3658(MAXB= 36000) NTHETA= 5528(MAXT= 36000) NGRP= 590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3391(MAXA= 36000) NBOND= 3226(MAXB= 36000) NTHETA= 5312(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4039(MAXA= 36000) NBOND= 3658(MAXB= 36000) NTHETA= 5528(MAXT= 36000) NGRP= 590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3391(MAXA= 36000) NBOND= 3226(MAXB= 36000) NTHETA= 5312(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4039(MAXA= 36000) NBOND= 3658(MAXB= 36000) NTHETA= 5528(MAXT= 36000) NGRP= 590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3526(MAXA= 36000) NBOND= 3316(MAXB= 36000) NTHETA= 5357(MAXT= 36000) NGRP= 419(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4174(MAXA= 36000) NBOND= 3748(MAXB= 36000) NTHETA= 5573(MAXT= 36000) NGRP= 635(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3763(MAXA= 36000) NBOND= 3474(MAXB= 36000) NTHETA= 5436(MAXT= 36000) NGRP= 498(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4411(MAXA= 36000) NBOND= 3906(MAXB= 36000) NTHETA= 5652(MAXT= 36000) NGRP= 714(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3769(MAXA= 36000) NBOND= 3478(MAXB= 36000) NTHETA= 5438(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4417(MAXA= 36000) NBOND= 3910(MAXB= 36000) NTHETA= 5654(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3769(MAXA= 36000) NBOND= 3478(MAXB= 36000) NTHETA= 5438(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4417(MAXA= 36000) NBOND= 3910(MAXB= 36000) NTHETA= 5654(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 4045(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 5530(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4693(MAXA= 36000) NBOND= 4094(MAXB= 36000) NTHETA= 5746(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4207(MAXA= 36000) NBOND= 3770(MAXB= 36000) NTHETA= 5584(MAXT= 36000) NGRP= 646(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4855(MAXA= 36000) NBOND= 4202(MAXB= 36000) NTHETA= 5800(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4207(MAXA= 36000) NBOND= 3770(MAXB= 36000) NTHETA= 5584(MAXT= 36000) NGRP= 646(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4855(MAXA= 36000) NBOND= 4202(MAXB= 36000) NTHETA= 5800(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4207(MAXA= 36000) NBOND= 3770(MAXB= 36000) NTHETA= 5584(MAXT= 36000) NGRP= 646(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4855(MAXA= 36000) NBOND= 4202(MAXB= 36000) NTHETA= 5800(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4243(MAXA= 36000) NBOND= 3794(MAXB= 36000) NTHETA= 5596(MAXT= 36000) NGRP= 658(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4891(MAXA= 36000) NBOND= 4226(MAXB= 36000) NTHETA= 5812(MAXT= 36000) NGRP= 874(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4492(MAXA= 36000) NBOND= 3960(MAXB= 36000) NTHETA= 5679(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5140(MAXA= 36000) NBOND= 4392(MAXB= 36000) NTHETA= 5895(MAXT= 36000) NGRP= 957(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4660(MAXA= 36000) NBOND= 4072(MAXB= 36000) NTHETA= 5735(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5308(MAXA= 36000) NBOND= 4504(MAXB= 36000) NTHETA= 5951(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4660(MAXA= 36000) NBOND= 4072(MAXB= 36000) NTHETA= 5735(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5308(MAXA= 36000) NBOND= 4504(MAXB= 36000) NTHETA= 5951(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4660(MAXA= 36000) NBOND= 4072(MAXB= 36000) NTHETA= 5735(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5308(MAXA= 36000) NBOND= 4504(MAXB= 36000) NTHETA= 5951(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4660(MAXA= 36000) NBOND= 4072(MAXB= 36000) NTHETA= 5735(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5308(MAXA= 36000) NBOND= 4504(MAXB= 36000) NTHETA= 5951(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4690(MAXA= 36000) NBOND= 4092(MAXB= 36000) NTHETA= 5745(MAXT= 36000) NGRP= 807(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5338(MAXA= 36000) NBOND= 4524(MAXB= 36000) NTHETA= 5961(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 5750(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5353(MAXA= 36000) NBOND= 4534(MAXB= 36000) NTHETA= 5966(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 5750(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5353(MAXA= 36000) NBOND= 4534(MAXB= 36000) NTHETA= 5966(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 5750(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5353(MAXA= 36000) NBOND= 4534(MAXB= 36000) NTHETA= 5966(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 5750(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5353(MAXA= 36000) NBOND= 4534(MAXB= 36000) NTHETA= 5966(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 5750(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5353(MAXA= 36000) NBOND= 4534(MAXB= 36000) NTHETA= 5966(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 5750(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5353(MAXA= 36000) NBOND= 4534(MAXB= 36000) NTHETA= 5966(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 5750(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5353(MAXA= 36000) NBOND= 4534(MAXB= 36000) NTHETA= 5966(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4741(MAXA= 36000) NBOND= 4126(MAXB= 36000) NTHETA= 5762(MAXT= 36000) NGRP= 824(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5389(MAXA= 36000) NBOND= 4558(MAXB= 36000) NTHETA= 5978(MAXT= 36000) NGRP= 1040(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4894(MAXA= 36000) NBOND= 4228(MAXB= 36000) NTHETA= 5813(MAXT= 36000) NGRP= 875(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5542(MAXA= 36000) NBOND= 4660(MAXB= 36000) NTHETA= 6029(MAXT= 36000) NGRP= 1091(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4993(MAXA= 36000) NBOND= 4294(MAXB= 36000) NTHETA= 5846(MAXT= 36000) NGRP= 908(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5641(MAXA= 36000) NBOND= 4726(MAXB= 36000) NTHETA= 6062(MAXT= 36000) NGRP= 1124(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4318(MAXB= 36000) NTHETA= 5858(MAXT= 36000) NGRP= 920(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5677(MAXA= 36000) NBOND= 4750(MAXB= 36000) NTHETA= 6074(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4318(MAXB= 36000) NTHETA= 5858(MAXT= 36000) NGRP= 920(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5677(MAXA= 36000) NBOND= 4750(MAXB= 36000) NTHETA= 6074(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5179(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 5908(MAXT= 36000) NGRP= 970(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5827(MAXA= 36000) NBOND= 4850(MAXB= 36000) NTHETA= 6124(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5344(MAXA= 36000) NBOND= 4528(MAXB= 36000) NTHETA= 5963(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5992(MAXA= 36000) NBOND= 4960(MAXB= 36000) NTHETA= 6179(MAXT= 36000) NGRP= 1241(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4706(MAXB= 36000) NTHETA= 6052(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4744(MAXB= 36000) NTHETA= 6071(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 5176(MAXB= 36000) NTHETA= 6287(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4744(MAXB= 36000) NTHETA= 6071(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 5176(MAXB= 36000) NTHETA= 6287(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5725(MAXA= 36000) NBOND= 4782(MAXB= 36000) NTHETA= 6090(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6373(MAXA= 36000) NBOND= 5214(MAXB= 36000) NTHETA= 6306(MAXT= 36000) NGRP= 1368(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5926(MAXA= 36000) NBOND= 4916(MAXB= 36000) NTHETA= 6157(MAXT= 36000) NGRP= 1219(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6574(MAXA= 36000) NBOND= 5348(MAXB= 36000) NTHETA= 6373(MAXT= 36000) NGRP= 1435(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6151(MAXA= 36000) NBOND= 5066(MAXB= 36000) NTHETA= 6232(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6799(MAXA= 36000) NBOND= 5498(MAXB= 36000) NTHETA= 6448(MAXT= 36000) NGRP= 1510(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6250(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 6265(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6898(MAXA= 36000) NBOND= 5564(MAXB= 36000) NTHETA= 6481(MAXT= 36000) NGRP= 1543(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6250(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 6265(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6898(MAXA= 36000) NBOND= 5564(MAXB= 36000) NTHETA= 6481(MAXT= 36000) NGRP= 1543(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6250(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 6265(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6898(MAXA= 36000) NBOND= 5564(MAXB= 36000) NTHETA= 6481(MAXT= 36000) NGRP= 1543(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6250(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 6265(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6898(MAXA= 36000) NBOND= 5564(MAXB= 36000) NTHETA= 6481(MAXT= 36000) NGRP= 1543(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6253(MAXA= 36000) NBOND= 5134(MAXB= 36000) NTHETA= 6266(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6901(MAXA= 36000) NBOND= 5566(MAXB= 36000) NTHETA= 6482(MAXT= 36000) NGRP= 1544(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6253(MAXA= 36000) NBOND= 5134(MAXB= 36000) NTHETA= 6266(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6901(MAXA= 36000) NBOND= 5566(MAXB= 36000) NTHETA= 6482(MAXT= 36000) NGRP= 1544(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6253(MAXA= 36000) NBOND= 5134(MAXB= 36000) NTHETA= 6266(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6901(MAXA= 36000) NBOND= 5566(MAXB= 36000) NTHETA= 6482(MAXT= 36000) NGRP= 1544(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6253(MAXA= 36000) NBOND= 5134(MAXB= 36000) NTHETA= 6266(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6901(MAXA= 36000) NBOND= 5566(MAXB= 36000) NTHETA= 6482(MAXT= 36000) NGRP= 1544(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 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= 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= 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= 6301(MAXA= 36000) NBOND= 5166(MAXB= 36000) NTHETA= 6282(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6949(MAXA= 36000) NBOND= 5598(MAXB= 36000) NTHETA= 6498(MAXT= 36000) NGRP= 1560(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6472(MAXA= 36000) NBOND= 5280(MAXB= 36000) NTHETA= 6339(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7120(MAXA= 36000) NBOND= 5712(MAXB= 36000) NTHETA= 6555(MAXT= 36000) NGRP= 1617(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6583(MAXA= 36000) NBOND= 5354(MAXB= 36000) NTHETA= 6376(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7231(MAXA= 36000) NBOND= 5786(MAXB= 36000) NTHETA= 6592(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6583(MAXA= 36000) NBOND= 5354(MAXB= 36000) NTHETA= 6376(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7231(MAXA= 36000) NBOND= 5786(MAXB= 36000) NTHETA= 6592(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6583(MAXA= 36000) NBOND= 5354(MAXB= 36000) NTHETA= 6376(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7231(MAXA= 36000) NBOND= 5786(MAXB= 36000) NTHETA= 6592(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6784(MAXA= 36000) NBOND= 5488(MAXB= 36000) NTHETA= 6443(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7432(MAXA= 36000) NBOND= 5920(MAXB= 36000) NTHETA= 6659(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6793(MAXA= 36000) NBOND= 5494(MAXB= 36000) NTHETA= 6446(MAXT= 36000) NGRP= 1508(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7441(MAXA= 36000) NBOND= 5926(MAXB= 36000) NTHETA= 6662(MAXT= 36000) NGRP= 1724(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7033(MAXA= 36000) NBOND= 5654(MAXB= 36000) NTHETA= 6526(MAXT= 36000) NGRP= 1588(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7681(MAXA= 36000) NBOND= 6086(MAXB= 36000) NTHETA= 6742(MAXT= 36000) NGRP= 1804(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7036(MAXA= 36000) NBOND= 5656(MAXB= 36000) NTHETA= 6527(MAXT= 36000) NGRP= 1589(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7684(MAXA= 36000) NBOND= 6088(MAXB= 36000) NTHETA= 6743(MAXT= 36000) NGRP= 1805(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7036(MAXA= 36000) NBOND= 5656(MAXB= 36000) NTHETA= 6527(MAXT= 36000) NGRP= 1589(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7684(MAXA= 36000) NBOND= 6088(MAXB= 36000) NTHETA= 6743(MAXT= 36000) NGRP= 1805(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7186(MAXA= 36000) NBOND= 5756(MAXB= 36000) NTHETA= 6577(MAXT= 36000) NGRP= 1639(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7834(MAXA= 36000) NBOND= 6188(MAXB= 36000) NTHETA= 6793(MAXT= 36000) NGRP= 1855(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7378(MAXA= 36000) NBOND= 5884(MAXB= 36000) NTHETA= 6641(MAXT= 36000) NGRP= 1703(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8026(MAXA= 36000) NBOND= 6316(MAXB= 36000) NTHETA= 6857(MAXT= 36000) NGRP= 1919(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7495(MAXA= 36000) NBOND= 5962(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8143(MAXA= 36000) NBOND= 6394(MAXB= 36000) NTHETA= 6896(MAXT= 36000) NGRP= 1958(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7495(MAXA= 36000) NBOND= 5962(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8143(MAXA= 36000) NBOND= 6394(MAXB= 36000) NTHETA= 6896(MAXT= 36000) NGRP= 1958(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7495(MAXA= 36000) NBOND= 5962(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8143(MAXA= 36000) NBOND= 6394(MAXB= 36000) NTHETA= 6896(MAXT= 36000) NGRP= 1958(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7495(MAXA= 36000) NBOND= 5962(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8143(MAXA= 36000) NBOND= 6394(MAXB= 36000) NTHETA= 6896(MAXT= 36000) NGRP= 1958(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7495(MAXA= 36000) NBOND= 5962(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8143(MAXA= 36000) NBOND= 6394(MAXB= 36000) NTHETA= 6896(MAXT= 36000) NGRP= 1958(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7495(MAXA= 36000) NBOND= 5962(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8143(MAXA= 36000) NBOND= 6394(MAXB= 36000) NTHETA= 6896(MAXT= 36000) NGRP= 1958(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7495(MAXA= 36000) NBOND= 5962(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8143(MAXA= 36000) NBOND= 6394(MAXB= 36000) NTHETA= 6896(MAXT= 36000) NGRP= 1958(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7495(MAXA= 36000) NBOND= 5962(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8143(MAXA= 36000) NBOND= 6394(MAXB= 36000) NTHETA= 6896(MAXT= 36000) NGRP= 1958(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7609(MAXA= 36000) NBOND= 6038(MAXB= 36000) NTHETA= 6718(MAXT= 36000) NGRP= 1780(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8257(MAXA= 36000) NBOND= 6470(MAXB= 36000) NTHETA= 6934(MAXT= 36000) NGRP= 1996(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7738(MAXA= 36000) NBOND= 6124(MAXB= 36000) NTHETA= 6761(MAXT= 36000) NGRP= 1823(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7738(MAXA= 36000) NBOND= 6124(MAXB= 36000) NTHETA= 6761(MAXT= 36000) NGRP= 1823(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7738(MAXA= 36000) NBOND= 6124(MAXB= 36000) NTHETA= 6761(MAXT= 36000) NGRP= 1823(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7738(MAXA= 36000) NBOND= 6124(MAXB= 36000) NTHETA= 6761(MAXT= 36000) NGRP= 1823(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7888(MAXA= 36000) NBOND= 6224(MAXB= 36000) NTHETA= 6811(MAXT= 36000) NGRP= 1873(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8536(MAXA= 36000) NBOND= 6656(MAXB= 36000) NTHETA= 7027(MAXT= 36000) NGRP= 2089(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8164(MAXA= 36000) NBOND= 6408(MAXB= 36000) NTHETA= 6903(MAXT= 36000) NGRP= 1965(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8812(MAXA= 36000) NBOND= 6840(MAXB= 36000) NTHETA= 7119(MAXT= 36000) NGRP= 2181(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8242(MAXA= 36000) NBOND= 6460(MAXB= 36000) NTHETA= 6929(MAXT= 36000) NGRP= 1991(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8890(MAXA= 36000) NBOND= 6892(MAXB= 36000) NTHETA= 7145(MAXT= 36000) NGRP= 2207(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8242(MAXA= 36000) NBOND= 6460(MAXB= 36000) NTHETA= 6929(MAXT= 36000) NGRP= 1991(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8890(MAXA= 36000) NBOND= 6892(MAXB= 36000) NTHETA= 7145(MAXT= 36000) NGRP= 2207(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8242(MAXA= 36000) NBOND= 6460(MAXB= 36000) NTHETA= 6929(MAXT= 36000) NGRP= 1991(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8890(MAXA= 36000) NBOND= 6892(MAXB= 36000) NTHETA= 7145(MAXT= 36000) NGRP= 2207(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8344(MAXA= 36000) NBOND= 6528(MAXB= 36000) NTHETA= 6963(MAXT= 36000) NGRP= 2025(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8992(MAXA= 36000) NBOND= 6960(MAXB= 36000) NTHETA= 7179(MAXT= 36000) NGRP= 2241(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8539(MAXA= 36000) NBOND= 6658(MAXB= 36000) NTHETA= 7028(MAXT= 36000) NGRP= 2090(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9187(MAXA= 36000) NBOND= 7090(MAXB= 36000) NTHETA= 7244(MAXT= 36000) NGRP= 2306(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8719(MAXA= 36000) NBOND= 6778(MAXB= 36000) NTHETA= 7088(MAXT= 36000) NGRP= 2150(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9367(MAXA= 36000) NBOND= 7210(MAXB= 36000) NTHETA= 7304(MAXT= 36000) NGRP= 2366(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8719(MAXA= 36000) NBOND= 6778(MAXB= 36000) NTHETA= 7088(MAXT= 36000) NGRP= 2150(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9367(MAXA= 36000) NBOND= 7210(MAXB= 36000) NTHETA= 7304(MAXT= 36000) NGRP= 2366(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8719(MAXA= 36000) NBOND= 6778(MAXB= 36000) NTHETA= 7088(MAXT= 36000) NGRP= 2150(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9367(MAXA= 36000) NBOND= 7210(MAXB= 36000) NTHETA= 7304(MAXT= 36000) NGRP= 2366(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8788(MAXA= 36000) NBOND= 6824(MAXB= 36000) NTHETA= 7111(MAXT= 36000) NGRP= 2173(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9436(MAXA= 36000) NBOND= 7256(MAXB= 36000) NTHETA= 7327(MAXT= 36000) NGRP= 2389(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 8971(MAXA= 36000) NBOND= 6946(MAXB= 36000) NTHETA= 7172(MAXT= 36000) NGRP= 2234(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9619(MAXA= 36000) NBOND= 7378(MAXB= 36000) NTHETA= 7388(MAXT= 36000) NGRP= 2450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8971(MAXA= 36000) NBOND= 6946(MAXB= 36000) NTHETA= 7172(MAXT= 36000) NGRP= 2234(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9619(MAXA= 36000) NBOND= 7378(MAXB= 36000) NTHETA= 7388(MAXT= 36000) NGRP= 2450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8971(MAXA= 36000) NBOND= 6946(MAXB= 36000) NTHETA= 7172(MAXT= 36000) NGRP= 2234(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9619(MAXA= 36000) NBOND= 7378(MAXB= 36000) NTHETA= 7388(MAXT= 36000) NGRP= 2450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8971(MAXA= 36000) NBOND= 6946(MAXB= 36000) NTHETA= 7172(MAXT= 36000) NGRP= 2234(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9619(MAXA= 36000) NBOND= 7378(MAXB= 36000) NTHETA= 7388(MAXT= 36000) NGRP= 2450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8971(MAXA= 36000) NBOND= 6946(MAXB= 36000) NTHETA= 7172(MAXT= 36000) NGRP= 2234(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9619(MAXA= 36000) NBOND= 7378(MAXB= 36000) NTHETA= 7388(MAXT= 36000) NGRP= 2450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8971(MAXA= 36000) NBOND= 6946(MAXB= 36000) NTHETA= 7172(MAXT= 36000) NGRP= 2234(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9619(MAXA= 36000) NBOND= 7378(MAXB= 36000) NTHETA= 7388(MAXT= 36000) NGRP= 2450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8971(MAXA= 36000) NBOND= 6946(MAXB= 36000) NTHETA= 7172(MAXT= 36000) NGRP= 2234(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9619(MAXA= 36000) NBOND= 7378(MAXB= 36000) NTHETA= 7388(MAXT= 36000) NGRP= 2450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8971(MAXA= 36000) NBOND= 6946(MAXB= 36000) NTHETA= 7172(MAXT= 36000) NGRP= 2234(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9619(MAXA= 36000) NBOND= 7378(MAXB= 36000) NTHETA= 7388(MAXT= 36000) NGRP= 2450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8989(MAXA= 36000) NBOND= 6958(MAXB= 36000) NTHETA= 7178(MAXT= 36000) NGRP= 2240(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9637(MAXA= 36000) NBOND= 7390(MAXB= 36000) NTHETA= 7394(MAXT= 36000) NGRP= 2456(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9016(MAXA= 36000) NBOND= 6976(MAXB= 36000) NTHETA= 7187(MAXT= 36000) NGRP= 2249(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9664(MAXA= 36000) NBOND= 7408(MAXB= 36000) NTHETA= 7403(MAXT= 36000) NGRP= 2465(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9016(MAXA= 36000) NBOND= 6976(MAXB= 36000) NTHETA= 7187(MAXT= 36000) NGRP= 2249(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9664(MAXA= 36000) NBOND= 7408(MAXB= 36000) NTHETA= 7403(MAXT= 36000) NGRP= 2465(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9016(MAXA= 36000) NBOND= 6976(MAXB= 36000) NTHETA= 7187(MAXT= 36000) NGRP= 2249(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9664(MAXA= 36000) NBOND= 7408(MAXB= 36000) NTHETA= 7403(MAXT= 36000) NGRP= 2465(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9016(MAXA= 36000) NBOND= 6976(MAXB= 36000) NTHETA= 7187(MAXT= 36000) NGRP= 2249(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9664(MAXA= 36000) NBOND= 7408(MAXB= 36000) NTHETA= 7403(MAXT= 36000) NGRP= 2465(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9106(MAXA= 36000) NBOND= 7036(MAXB= 36000) NTHETA= 7217(MAXT= 36000) NGRP= 2279(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9754(MAXA= 36000) NBOND= 7468(MAXB= 36000) NTHETA= 7433(MAXT= 36000) NGRP= 2495(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9277(MAXA= 36000) NBOND= 7150(MAXB= 36000) NTHETA= 7274(MAXT= 36000) NGRP= 2336(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9925(MAXA= 36000) NBOND= 7582(MAXB= 36000) NTHETA= 7490(MAXT= 36000) NGRP= 2552(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9277(MAXA= 36000) NBOND= 7150(MAXB= 36000) NTHETA= 7274(MAXT= 36000) NGRP= 2336(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9925(MAXA= 36000) NBOND= 7582(MAXB= 36000) NTHETA= 7490(MAXT= 36000) NGRP= 2552(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9277(MAXA= 36000) NBOND= 7150(MAXB= 36000) NTHETA= 7274(MAXT= 36000) NGRP= 2336(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9925(MAXA= 36000) NBOND= 7582(MAXB= 36000) NTHETA= 7490(MAXT= 36000) NGRP= 2552(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9277(MAXA= 36000) NBOND= 7150(MAXB= 36000) NTHETA= 7274(MAXT= 36000) NGRP= 2336(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9925(MAXA= 36000) NBOND= 7582(MAXB= 36000) NTHETA= 7490(MAXT= 36000) NGRP= 2552(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9298(MAXA= 36000) NBOND= 7164(MAXB= 36000) NTHETA= 7281(MAXT= 36000) NGRP= 2343(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9946(MAXA= 36000) NBOND= 7596(MAXB= 36000) NTHETA= 7497(MAXT= 36000) NGRP= 2559(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9421(MAXA= 36000) NBOND= 7246(MAXB= 36000) NTHETA= 7322(MAXT= 36000) NGRP= 2384(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10069(MAXA= 36000) NBOND= 7678(MAXB= 36000) NTHETA= 7538(MAXT= 36000) NGRP= 2600(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10072(MAXA= 36000) NBOND= 7680(MAXB= 36000) NTHETA= 7539(MAXT= 36000) NGRP= 2601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(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= 9424(MAXA= 36000) NBOND= 7248(MAXB= 36000) NTHETA= 7323(MAXT= 36000) NGRP= 2385(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 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 3 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 1 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN: 2 atoms have been selected out of 9424 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 9424 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9424 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9424 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 9424 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6630 atoms have been selected out of 9424 SELRPN: 6630 atoms have been selected out of 9424 SELRPN: 6630 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 9424 SELRPN: 2794 atoms have been selected out of 9424 SELRPN: 2794 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19890 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22296 exclusions, 7197 interactions(1-4) and 15099 GB exclusions NBONDS: found 889927 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18830.157 grad(E)=10.220 E(BOND)=2.999 E(ANGL)=5.036 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1395.669 E(ELEC)=-21460.856 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18924.112 grad(E)=9.187 E(BOND)=5.344 E(ANGL)=8.490 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1387.274 E(ELEC)=-21552.215 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-19245.837 grad(E)=7.527 E(BOND)=171.894 E(ANGL)=248.818 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1328.711 E(ELEC)=-22222.255 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19554.122 grad(E)=5.666 E(BOND)=398.571 E(ANGL)=109.312 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1291.269 E(ELEC)=-22580.270 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19692.794 grad(E)=6.307 E(BOND)=837.695 E(ANGL)=21.368 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1249.136 E(ELEC)=-23027.988 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-20142.091 grad(E)=5.587 E(BOND)=916.478 E(ANGL)=27.221 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1255.541 E(ELEC)=-23568.326 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-20429.291 grad(E)=8.605 E(BOND)=1504.849 E(ANGL)=72.874 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1295.819 E(ELEC)=-24529.827 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-21115.636 grad(E)=12.223 E(BOND)=1257.545 E(ANGL)=195.457 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1407.112 E(ELEC)=-25202.745 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-21119.784 grad(E)=11.431 E(BOND)=1256.133 E(ANGL)=157.603 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1395.067 E(ELEC)=-25155.582 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21870.633 grad(E)=8.974 E(BOND)=1163.505 E(ANGL)=142.347 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1486.251 E(ELEC)=-25889.732 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21871.070 grad(E)=8.803 E(BOND)=1159.744 E(ANGL)=132.526 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1482.847 E(ELEC)=-25873.183 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-22164.122 grad(E)=7.027 E(BOND)=675.503 E(ANGL)=97.586 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1461.405 E(ELEC)=-25625.610 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-22179.491 grad(E)=5.719 E(BOND)=738.842 E(ANGL)=61.337 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1464.546 E(ELEC)=-25671.211 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-22317.497 grad(E)=4.634 E(BOND)=569.694 E(ANGL)=28.980 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1460.237 E(ELEC)=-25603.402 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22350.264 grad(E)=5.412 E(BOND)=475.253 E(ANGL)=40.285 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1457.745 E(ELEC)=-25550.542 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-22460.442 grad(E)=6.148 E(BOND)=347.071 E(ANGL)=193.312 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1430.111 E(ELEC)=-25657.931 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-22466.467 grad(E)=5.365 E(BOND)=365.880 E(ANGL)=144.022 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1434.690 E(ELEC)=-25638.054 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22645.262 grad(E)=5.033 E(BOND)=292.703 E(ANGL)=133.485 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1419.417 E(ELEC)=-25717.863 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 890252 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-22810.977 grad(E)=6.874 E(BOND)=318.701 E(ANGL)=131.526 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1405.953 E(ELEC)=-25894.152 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-23169.990 grad(E)=7.638 E(BOND)=597.659 E(ANGL)=91.715 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1354.992 E(ELEC)=-26441.351 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-23170.693 grad(E)=7.847 E(BOND)=617.743 E(ANGL)=97.334 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1353.915 E(ELEC)=-26466.679 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-23334.735 grad(E)=7.091 E(BOND)=1153.732 E(ANGL)=95.562 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1285.767 E(ELEC)=-27096.790 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-23404.655 grad(E)=4.751 E(BOND)=904.953 E(ANGL)=32.834 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1305.411 E(ELEC)=-26874.848 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-23483.033 grad(E)=4.294 E(BOND)=803.124 E(ANGL)=33.166 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1300.348 E(ELEC)=-26846.667 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-23545.686 grad(E)=5.039 E(BOND)=677.264 E(ANGL)=49.669 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1291.663 E(ELEC)=-26791.277 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-23642.569 grad(E)=6.919 E(BOND)=535.697 E(ANGL)=135.157 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1312.116 E(ELEC)=-26852.533 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-23654.750 grad(E)=5.647 E(BOND)=561.777 E(ANGL)=88.078 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1305.751 E(ELEC)=-26837.351 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-23807.237 grad(E)=5.151 E(BOND)=506.786 E(ANGL)=91.842 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1344.635 E(ELEC)=-26977.494 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-23838.205 grad(E)=5.809 E(BOND)=519.199 E(ANGL)=114.033 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1382.613 E(ELEC)=-27081.044 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-23865.278 grad(E)=8.437 E(BOND)=477.936 E(ANGL)=133.094 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1406.658 E(ELEC)=-27109.961 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-23936.444 grad(E)=4.871 E(BOND)=484.860 E(ANGL)=53.693 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1394.458 E(ELEC)=-27096.450 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-24034.668 grad(E)=4.304 E(BOND)=515.099 E(ANGL)=45.530 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1405.267 E(ELEC)=-27227.559 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-24155.656 grad(E)=5.782 E(BOND)=749.624 E(ANGL)=83.955 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1454.767 E(ELEC)=-27670.997 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-24161.112 grad(E)=5.105 E(BOND)=695.449 E(ANGL)=66.925 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1444.897 E(ELEC)=-27595.377 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 891318 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-24345.242 grad(E)=6.080 E(BOND)=882.250 E(ANGL)=83.977 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1531.392 E(ELEC)=-28069.856 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-24345.495 grad(E)=5.948 E(BOND)=871.608 E(ANGL)=80.452 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1527.268 E(ELEC)=-28051.818 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-24537.651 grad(E)=5.615 E(BOND)=757.413 E(ANGL)=62.466 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1631.323 E(ELEC)=-28215.848 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-24539.645 grad(E)=5.243 E(BOND)=758.842 E(ANGL)=54.717 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1620.490 E(ELEC)=-28200.689 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-24680.586 grad(E)=4.403 E(BOND)=634.234 E(ANGL)=60.967 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1674.621 E(ELEC)=-28277.403 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-24686.749 grad(E)=4.708 E(BOND)=617.459 E(ANGL)=75.200 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1690.596 E(ELEC)=-28296.999 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | 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 | ------------------------------------------------------------------------------- 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 9424 X-PLOR> vector do (refx=x) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refy=y) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refz=z) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3623 atoms have been selected out of 9424 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9424 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9424 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9424 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9424 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9424 SELRPN: 0 atoms have been selected out of 9424 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28272 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22296 exclusions, 7197 interactions(1-4) and 15099 GB exclusions NBONDS: found 891593 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 =-24686.749 grad(E)=4.708 E(BOND)=617.459 E(ANGL)=75.200 | | E(DIHE)=1188.598 E(IMPR)=0.019 E(VDW )=1690.596 E(ELEC)=-28296.999 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24696.537 grad(E)=4.512 E(BOND)=614.151 E(ANGL)=72.524 | | E(DIHE)=1188.367 E(IMPR)=0.019 E(VDW )=1687.446 E(ELEC)=-28297.124 | | E(HARM)=0.001 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=34.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-24765.533 grad(E)=3.251 E(BOND)=595.371 E(ANGL)=55.578 | | E(DIHE)=1186.295 E(IMPR)=0.053 E(VDW )=1659.568 E(ELEC)=-28298.221 | | E(HARM)=0.113 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=32.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-24804.744 grad(E)=4.240 E(BOND)=604.479 E(ANGL)=54.410 | | E(DIHE)=1183.178 E(IMPR)=0.215 E(VDW )=1619.060 E(ELEC)=-28299.763 | | E(HARM)=0.626 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=30.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24964.007 grad(E)=3.287 E(BOND)=586.678 E(ANGL)=67.811 | | E(DIHE)=1178.842 E(IMPR)=1.345 E(VDW )=1545.978 E(ELEC)=-28375.489 | | E(HARM)=2.327 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=25.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-25090.456 grad(E)=5.239 E(BOND)=670.271 E(ANGL)=129.838 | | E(DIHE)=1170.620 E(IMPR)=6.635 E(VDW )=1419.169 E(ELEC)=-28523.028 | | E(HARM)=10.322 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=17.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-25328.015 grad(E)=6.742 E(BOND)=650.117 E(ANGL)=279.196 | | E(DIHE)=1159.223 E(IMPR)=25.284 E(VDW )=1285.795 E(ELEC)=-28785.499 | | E(HARM)=36.501 E(CDIH)=10.392 E(NCS )=0.000 E(NOE )=10.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-25335.017 grad(E)=5.711 E(BOND)=626.163 E(ANGL)=249.830 | | E(DIHE)=1160.703 E(IMPR)=21.828 E(VDW )=1302.154 E(ELEC)=-28747.995 | | E(HARM)=31.530 E(CDIH)=9.060 E(NCS )=0.000 E(NOE )=11.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-25536.715 grad(E)=4.846 E(BOND)=523.149 E(ANGL)=324.181 | | E(DIHE)=1150.618 E(IMPR)=44.373 E(VDW )=1239.454 E(ELEC)=-28903.474 | | E(HARM)=67.128 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=8.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25543.162 grad(E)=4.063 E(BOND)=513.731 E(ANGL)=306.578 | | E(DIHE)=1151.953 E(IMPR)=40.495 E(VDW )=1246.800 E(ELEC)=-28880.629 | | E(HARM)=60.783 E(CDIH)=8.264 E(NCS )=0.000 E(NOE )=8.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-25656.443 grad(E)=3.432 E(BOND)=548.676 E(ANGL)=313.486 | | E(DIHE)=1148.118 E(IMPR)=46.967 E(VDW )=1225.605 E(ELEC)=-29027.177 | | E(HARM)=76.222 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=8.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-25658.068 grad(E)=3.812 E(BOND)=564.031 E(ANGL)=316.225 | | E(DIHE)=1147.622 E(IMPR)=47.898 E(VDW )=1223.063 E(ELEC)=-29046.812 | | E(HARM)=78.505 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=8.465 | | 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= 0.0005 ----------------------- | Etotal =-25772.198 grad(E)=3.271 E(BOND)=666.469 E(ANGL)=290.430 | | E(DIHE)=1146.323 E(IMPR)=50.132 E(VDW )=1207.163 E(ELEC)=-29236.071 | | E(HARM)=92.702 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=9.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-25775.045 grad(E)=3.748 E(BOND)=699.498 E(ANGL)=288.613 | | E(DIHE)=1146.109 E(IMPR)=50.631 E(VDW )=1204.618 E(ELEC)=-29271.060 | | E(HARM)=95.630 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=9.561 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-25858.608 grad(E)=4.143 E(BOND)=775.123 E(ANGL)=227.248 | | E(DIHE)=1144.609 E(IMPR)=49.362 E(VDW )=1200.161 E(ELEC)=-29380.539 | | E(HARM)=112.016 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=11.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-25864.451 grad(E)=3.281 E(BOND)=742.943 E(ANGL)=235.026 | | E(DIHE)=1144.860 E(IMPR)=49.485 E(VDW )=1200.617 E(ELEC)=-29358.203 | | E(HARM)=108.310 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=11.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-25955.094 grad(E)=2.820 E(BOND)=703.176 E(ANGL)=216.543 | | E(DIHE)=1144.689 E(IMPR)=46.677 E(VDW )=1204.921 E(ELEC)=-29402.280 | | E(HARM)=116.600 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=13.079 | | 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= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-25968.126 grad(E)=3.835 E(BOND)=705.494 E(ANGL)=215.655 | | E(DIHE)=1144.765 E(IMPR)=45.555 E(VDW )=1208.176 E(ELEC)=-29426.500 | | E(HARM)=121.945 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=14.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-26066.757 grad(E)=3.030 E(BOND)=606.747 E(ANGL)=211.760 | | E(DIHE)=1146.204 E(IMPR)=42.511 E(VDW )=1227.915 E(ELEC)=-29461.825 | | E(HARM)=136.837 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=19.057 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-26066.993 grad(E)=2.895 E(BOND)=608.105 E(ANGL)=210.762 | | E(DIHE)=1146.119 E(IMPR)=42.593 E(VDW )=1226.875 E(ELEC)=-29460.193 | | E(HARM)=136.046 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=18.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-26121.351 grad(E)=2.837 E(BOND)=549.181 E(ANGL)=192.521 | | E(DIHE)=1145.688 E(IMPR)=41.070 E(VDW )=1237.679 E(ELEC)=-29455.676 | | E(HARM)=144.252 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=20.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-26121.372 grad(E)=2.785 E(BOND)=549.474 E(ANGL)=192.711 | | E(DIHE)=1145.695 E(IMPR)=41.093 E(VDW )=1237.454 E(ELEC)=-29455.766 | | E(HARM)=144.078 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=20.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 891791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-26190.835 grad(E)=2.442 E(BOND)=541.461 E(ANGL)=183.697 | | E(DIHE)=1144.050 E(IMPR)=40.323 E(VDW )=1243.497 E(ELEC)=-29519.157 | | E(HARM)=152.699 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-26201.692 grad(E)=3.435 E(BOND)=556.926 E(ANGL)=184.780 | | E(DIHE)=1143.164 E(IMPR)=40.121 E(VDW )=1247.705 E(ELEC)=-29555.859 | | E(HARM)=158.403 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=21.028 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-26300.158 grad(E)=2.733 E(BOND)=579.124 E(ANGL)=193.424 | | E(DIHE)=1141.111 E(IMPR)=40.943 E(VDW )=1260.740 E(ELEC)=-29715.720 | | E(HARM)=176.234 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=20.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-26305.340 grad(E)=3.355 E(BOND)=599.804 E(ANGL)=202.395 | | E(DIHE)=1140.603 E(IMPR)=41.413 E(VDW )=1265.240 E(ELEC)=-29761.984 | | E(HARM)=182.138 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=20.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-26371.893 grad(E)=3.926 E(BOND)=644.940 E(ANGL)=214.168 | | E(DIHE)=1136.919 E(IMPR)=44.387 E(VDW )=1283.780 E(ELEC)=-29930.842 | | E(HARM)=210.704 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=19.754 | | 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= 28 ------ stepsize= -0.0002 ----------------------- | Etotal =-26379.876 grad(E)=2.873 E(BOND)=616.704 E(ANGL)=206.014 | | E(DIHE)=1137.759 E(IMPR)=43.499 E(VDW )=1278.647 E(ELEC)=-29889.187 | | E(HARM)=203.070 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=19.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-26443.754 grad(E)=2.456 E(BOND)=642.813 E(ANGL)=217.635 | | E(DIHE)=1134.462 E(IMPR)=45.759 E(VDW )=1287.704 E(ELEC)=-30014.494 | | E(HARM)=220.444 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=19.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-26445.584 grad(E)=2.875 E(BOND)=656.432 E(ANGL)=221.713 | | E(DIHE)=1133.823 E(IMPR)=46.279 E(VDW )=1289.756 E(ELEC)=-30039.668 | | E(HARM)=224.181 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=19.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-26516.317 grad(E)=2.951 E(BOND)=690.828 E(ANGL)=234.033 | | E(DIHE)=1130.836 E(IMPR)=49.844 E(VDW )=1303.259 E(ELEC)=-30193.182 | | E(HARM)=247.455 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=17.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-26516.774 grad(E)=3.195 E(BOND)=698.010 E(ANGL)=236.077 | | E(DIHE)=1130.587 E(IMPR)=50.204 E(VDW )=1304.567 E(ELEC)=-30206.606 | | E(HARM)=249.634 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=17.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-26607.606 grad(E)=2.650 E(BOND)=676.397 E(ANGL)=229.315 | | E(DIHE)=1126.854 E(IMPR)=54.928 E(VDW )=1314.897 E(ELEC)=-30307.769 | | E(HARM)=278.261 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=16.395 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-26615.131 grad(E)=3.458 E(BOND)=686.247 E(ANGL)=232.985 | | E(DIHE)=1125.488 E(IMPR)=57.044 E(VDW )=1319.759 E(ELEC)=-30346.601 | | E(HARM)=290.234 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=15.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 892278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-26705.943 grad(E)=3.272 E(BOND)=662.520 E(ANGL)=269.335 | | E(DIHE)=1119.631 E(IMPR)=65.927 E(VDW )=1332.628 E(ELEC)=-30514.674 | | E(HARM)=337.977 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=15.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-26706.518 grad(E)=3.022 E(BOND)=659.381 E(ANGL)=265.017 | | E(DIHE)=1120.045 E(IMPR)=65.199 E(VDW )=1331.457 E(ELEC)=-30502.270 | | E(HARM)=334.196 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=15.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-26765.466 grad(E)=3.066 E(BOND)=645.582 E(ANGL)=296.814 | | E(DIHE)=1117.341 E(IMPR)=70.891 E(VDW )=1346.953 E(ELEC)=-30630.638 | | E(HARM)=369.564 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=14.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-26766.791 grad(E)=2.655 E(BOND)=640.818 E(ANGL)=291.077 | | E(DIHE)=1117.676 E(IMPR)=70.107 E(VDW )=1344.792 E(ELEC)=-30614.039 | | E(HARM)=364.778 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=14.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-26825.714 grad(E)=2.205 E(BOND)=615.838 E(ANGL)=287.455 | | E(DIHE)=1115.584 E(IMPR)=72.554 E(VDW )=1354.196 E(ELEC)=-30676.273 | | E(HARM)=388.058 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=14.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-26830.562 grad(E)=2.853 E(BOND)=619.480 E(ANGL)=289.072 | | E(DIHE)=1114.827 E(IMPR)=73.594 E(VDW )=1358.116 E(ELEC)=-30700.013 | | E(HARM)=397.392 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=14.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28272 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-27227.954 grad(E)=2.937 E(BOND)=619.480 E(ANGL)=289.072 | | E(DIHE)=1114.827 E(IMPR)=73.594 E(VDW )=1358.116 E(ELEC)=-30700.013 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=14.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-27237.269 grad(E)=2.550 E(BOND)=615.535 E(ANGL)=288.354 | | E(DIHE)=1114.677 E(IMPR)=73.548 E(VDW )=1357.505 E(ELEC)=-30703.678 | | E(HARM)=0.003 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=14.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-27264.480 grad(E)=2.059 E(BOND)=618.100 E(ANGL)=287.072 | | E(DIHE)=1113.753 E(IMPR)=73.295 E(VDW )=1353.780 E(ELEC)=-30726.775 | | E(HARM)=0.158 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=14.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-27292.501 grad(E)=1.517 E(BOND)=619.955 E(ANGL)=277.323 | | E(DIHE)=1113.379 E(IMPR)=73.062 E(VDW )=1352.129 E(ELEC)=-30744.389 | | E(HARM)=0.364 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=14.245 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-27305.289 grad(E)=2.226 E(BOND)=638.788 E(ANGL)=269.360 | | E(DIHE)=1112.940 E(IMPR)=72.903 E(VDW )=1350.333 E(ELEC)=-30766.647 | | E(HARM)=0.895 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=14.030 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-27350.815 grad(E)=2.104 E(BOND)=651.210 E(ANGL)=259.124 | | E(DIHE)=1112.853 E(IMPR)=73.088 E(VDW )=1348.763 E(ELEC)=-30815.057 | | E(HARM)=2.747 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=13.787 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-27351.461 grad(E)=2.368 E(BOND)=656.318 E(ANGL)=259.314 | | E(DIHE)=1112.854 E(IMPR)=73.170 E(VDW )=1348.670 E(ELEC)=-30821.555 | | E(HARM)=3.104 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=13.778 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-27394.059 grad(E)=2.314 E(BOND)=669.325 E(ANGL)=279.328 | | E(DIHE)=1111.031 E(IMPR)=75.093 E(VDW )=1344.533 E(ELEC)=-30899.055 | | E(HARM)=7.351 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=13.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-27394.367 grad(E)=2.130 E(BOND)=666.016 E(ANGL)=276.874 | | E(DIHE)=1111.165 E(IMPR)=74.905 E(VDW )=1344.764 E(ELEC)=-30893.037 | | E(HARM)=6.936 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=13.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-27432.459 grad(E)=1.961 E(BOND)=650.585 E(ANGL)=285.819 | | E(DIHE)=1109.832 E(IMPR)=76.696 E(VDW )=1345.139 E(ELEC)=-30929.032 | | E(HARM)=11.255 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=14.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-27432.901 grad(E)=2.179 E(BOND)=651.744 E(ANGL)=287.546 | | E(DIHE)=1109.679 E(IMPR)=76.944 E(VDW )=1345.275 E(ELEC)=-30933.361 | | E(HARM)=11.876 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=14.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-27474.207 grad(E)=2.230 E(BOND)=628.999 E(ANGL)=292.515 | | E(DIHE)=1109.286 E(IMPR)=79.338 E(VDW )=1349.773 E(ELEC)=-30969.425 | | E(HARM)=18.420 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=15.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-27474.441 grad(E)=2.404 E(BOND)=629.500 E(ANGL)=293.379 | | E(DIHE)=1109.258 E(IMPR)=79.552 E(VDW )=1350.214 E(ELEC)=-30972.373 | | E(HARM)=19.048 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=15.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-27524.795 grad(E)=2.099 E(BOND)=620.347 E(ANGL)=305.222 | | E(DIHE)=1107.059 E(IMPR)=82.635 E(VDW )=1355.056 E(ELEC)=-31041.759 | | E(HARM)=28.856 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=15.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-27527.046 grad(E)=2.577 E(BOND)=625.534 E(ANGL)=310.509 | | E(DIHE)=1106.498 E(IMPR)=83.506 E(VDW )=1356.676 E(ELEC)=-31059.938 | | E(HARM)=31.899 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=16.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-27588.649 grad(E)=2.256 E(BOND)=613.864 E(ANGL)=320.947 | | E(DIHE)=1103.656 E(IMPR)=87.934 E(VDW )=1366.373 E(ELEC)=-31149.503 | | E(HARM)=49.116 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=16.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-27590.515 grad(E)=2.675 E(BOND)=618.619 E(ANGL)=325.667 | | E(DIHE)=1103.088 E(IMPR)=88.932 E(VDW )=1368.795 E(ELEC)=-31168.234 | | E(HARM)=53.314 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=16.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-27639.676 grad(E)=2.860 E(BOND)=643.583 E(ANGL)=349.084 | | E(DIHE)=1101.254 E(IMPR)=95.614 E(VDW )=1384.416 E(ELEC)=-31316.064 | | E(HARM)=81.171 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=17.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-27642.376 grad(E)=2.280 E(BOND)=630.122 E(ANGL)=342.857 | | E(DIHE)=1101.581 E(IMPR)=94.300 E(VDW )=1381.183 E(ELEC)=-31288.434 | | E(HARM)=75.442 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=17.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-27687.457 grad(E)=2.149 E(BOND)=662.140 E(ANGL)=355.801 | | E(DIHE)=1099.295 E(IMPR)=97.952 E(VDW )=1388.834 E(ELEC)=-31404.560 | | E(HARM)=93.625 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=16.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-27689.291 grad(E)=2.614 E(BOND)=677.442 E(ANGL)=360.184 | | E(DIHE)=1098.740 E(IMPR)=98.909 E(VDW )=1390.953 E(ELEC)=-31433.437 | | E(HARM)=98.522 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=16.189 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-27751.624 grad(E)=2.284 E(BOND)=697.399 E(ANGL)=362.290 | | E(DIHE)=1095.575 E(IMPR)=102.484 E(VDW )=1403.234 E(ELEC)=-31553.952 | | E(HARM)=124.037 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=14.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-27759.134 grad(E)=3.139 E(BOND)=723.473 E(ANGL)=367.467 | | E(DIHE)=1094.061 E(IMPR)=104.446 E(VDW )=1410.061 E(ELEC)=-31613.652 | | E(HARM)=138.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=13.852 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 893441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-27836.250 grad(E)=2.561 E(BOND)=733.863 E(ANGL)=381.649 | | E(DIHE)=1090.620 E(IMPR)=109.556 E(VDW )=1432.474 E(ELEC)=-31784.326 | | E(HARM)=184.110 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=12.143 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-27837.061 grad(E)=2.821 E(BOND)=740.447 E(ANGL)=384.699 | | E(DIHE)=1090.239 E(IMPR)=110.210 E(VDW )=1435.362 E(ELEC)=-31803.983 | | E(HARM)=189.916 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=12.003 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-27904.518 grad(E)=2.620 E(BOND)=713.603 E(ANGL)=411.059 | | E(DIHE)=1086.375 E(IMPR)=113.062 E(VDW )=1455.768 E(ELEC)=-31934.175 | | E(HARM)=236.119 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=11.119 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-27904.864 grad(E)=2.811 E(BOND)=715.077 E(ANGL)=413.879 | | E(DIHE)=1086.081 E(IMPR)=113.310 E(VDW )=1457.516 E(ELEC)=-31944.283 | | E(HARM)=239.956 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=11.079 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-27959.754 grad(E)=2.975 E(BOND)=665.874 E(ANGL)=423.552 | | E(DIHE)=1081.850 E(IMPR)=114.112 E(VDW )=1482.860 E(ELEC)=-32034.120 | | E(HARM)=292.835 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=11.003 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-27961.715 grad(E)=2.469 E(BOND)=665.558 E(ANGL)=420.466 | | E(DIHE)=1082.502 E(IMPR)=113.933 E(VDW )=1478.591 E(ELEC)=-32019.909 | | E(HARM)=284.050 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=10.989 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-28010.675 grad(E)=2.143 E(BOND)=643.188 E(ANGL)=414.267 | | E(DIHE)=1080.840 E(IMPR)=113.152 E(VDW )=1493.687 E(ELEC)=-32087.074 | | E(HARM)=317.814 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=11.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-28011.357 grad(E)=2.406 E(BOND)=644.727 E(ANGL)=414.249 | | E(DIHE)=1080.631 E(IMPR)=113.091 E(VDW )=1495.827 E(ELEC)=-32096.032 | | E(HARM)=322.535 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=11.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-28065.979 grad(E)=2.192 E(BOND)=648.707 E(ANGL)=403.995 | | E(DIHE)=1078.506 E(IMPR)=111.192 E(VDW )=1511.996 E(ELEC)=-32194.971 | | E(HARM)=359.448 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=11.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-28067.458 grad(E)=2.577 E(BOND)=655.765 E(ANGL)=403.742 | | E(DIHE)=1078.135 E(IMPR)=110.944 E(VDW )=1515.416 E(ELEC)=-32214.279 | | E(HARM)=367.062 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=12.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-28112.599 grad(E)=2.760 E(BOND)=675.372 E(ANGL)=378.653 | | E(DIHE)=1075.894 E(IMPR)=109.684 E(VDW )=1540.298 E(ELEC)=-32324.821 | | E(HARM)=414.467 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=13.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-28114.527 grad(E)=2.263 E(BOND)=665.604 E(ANGL)=380.978 | | E(DIHE)=1076.223 E(IMPR)=109.780 E(VDW )=1535.851 E(ELEC)=-32306.194 | | E(HARM)=406.117 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=13.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-28150.689 grad(E)=1.788 E(BOND)=678.456 E(ANGL)=365.027 | | E(DIHE)=1075.974 E(IMPR)=109.794 E(VDW )=1556.583 E(ELEC)=-32391.296 | | E(HARM)=436.543 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=14.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-28150.689 grad(E)=1.791 E(BOND)=678.528 E(ANGL)=365.009 | | E(DIHE)=1075.974 E(IMPR)=109.795 E(VDW )=1556.622 E(ELEC)=-32391.450 | | E(HARM)=436.600 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=14.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-28172.986 grad(E)=1.769 E(BOND)=693.418 E(ANGL)=360.050 | | E(DIHE)=1075.524 E(IMPR)=110.115 E(VDW )=1569.128 E(ELEC)=-32453.566 | | E(HARM)=453.948 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=15.562 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-28172.987 grad(E)=1.757 E(BOND)=693.193 E(ANGL)=360.062 | | E(DIHE)=1075.526 E(IMPR)=110.112 E(VDW )=1569.038 E(ELEC)=-32453.132 | | E(HARM)=453.824 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=15.554 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-28200.312 grad(E)=1.469 E(BOND)=698.921 E(ANGL)=353.786 | | E(DIHE)=1074.178 E(IMPR)=111.103 E(VDW )=1575.185 E(ELEC)=-32499.949 | | E(HARM)=468.118 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=16.034 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9424 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9424 atoms have been selected out of 9424 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3623 atoms have been selected out of 9424 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85550 -11.12168 velocity [A/ps] : 0.00233 0.01639 -0.00384 ang. mom. [amu A/ps] :-133623.79570 19857.47492 92924.86426 kin. ener. [Kcal/mol] : 0.16261 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85550 -11.12168 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)=-25865.688 E(kin)=2802.743 temperature=99.774 | | Etotal =-28668.431 grad(E)=1.540 E(BOND)=698.921 E(ANGL)=353.786 | | E(DIHE)=1074.178 E(IMPR)=111.103 E(VDW )=1575.185 E(ELEC)=-32499.949 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=16.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 894830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-23288.834 E(kin)=2475.401 temperature=88.121 | | Etotal =-25764.235 grad(E)=16.076 E(BOND)=1536.004 E(ANGL)=972.924 | | E(DIHE)=1063.276 E(IMPR)=156.873 E(VDW )=1520.199 E(ELEC)=-31979.427 | | E(HARM)=938.764 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=20.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24262.095 E(kin)=2393.003 temperature=85.188 | | Etotal =-26655.098 grad(E)=13.232 E(BOND)=1212.434 E(ANGL)=782.979 | | E(DIHE)=1070.774 E(IMPR)=135.605 E(VDW )=1655.649 E(ELEC)=-32243.726 | | E(HARM)=708.676 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=17.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=819.840 E(kin)=285.241 temperature=10.154 | | Etotal =673.700 grad(E)=2.352 E(BOND)=153.552 E(ANGL)=133.894 | | E(DIHE)=2.607 E(IMPR)=12.952 E(VDW )=70.803 E(ELEC)=191.704 | | E(HARM)=319.842 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=2.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-23638.512 E(kin)=2832.657 temperature=100.839 | | Etotal =-26471.170 grad(E)=15.350 E(BOND)=1182.399 E(ANGL)=953.741 | | E(DIHE)=1056.924 E(IMPR)=168.574 E(VDW )=1738.637 E(ELEC)=-32454.499 | | E(HARM)=855.504 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=20.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23419.112 E(kin)=2880.325 temperature=102.536 | | Etotal =-26299.436 grad(E)=14.409 E(BOND)=1270.137 E(ANGL)=895.964 | | E(DIHE)=1059.878 E(IMPR)=169.907 E(VDW )=1586.005 E(ELEC)=-32252.385 | | E(HARM)=943.938 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=21.318 | | 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 50 steps ----------------------- | E(kin)+E(total)=121.869 E(kin)=203.157 temperature=7.232 | | Etotal =234.844 grad(E)=1.653 E(BOND)=139.241 E(ANGL)=104.743 | | E(DIHE)=2.636 E(IMPR)=6.402 E(VDW )=73.962 E(ELEC)=181.608 | | E(HARM)=46.986 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=1.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23840.603 E(kin)=2636.664 temperature=93.862 | | Etotal =-26477.267 grad(E)=13.820 E(BOND)=1241.286 E(ANGL)=839.471 | | E(DIHE)=1065.326 E(IMPR)=152.756 E(VDW )=1620.827 E(ELEC)=-32248.055 | | E(HARM)=826.307 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=19.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=721.907 E(kin)=347.402 temperature=12.367 | | Etotal =534.916 grad(E)=2.117 E(BOND)=149.384 E(ANGL)=132.818 | | E(DIHE)=6.046 E(IMPR)=19.963 E(VDW )=80.339 E(ELEC)=186.774 | | E(HARM)=257.080 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=2.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 895637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-23648.993 E(kin)=2944.439 temperature=104.818 | | Etotal =-26593.432 grad(E)=13.089 E(BOND)=1202.262 E(ANGL)=766.035 | | E(DIHE)=1079.211 E(IMPR)=149.050 E(VDW )=1592.988 E(ELEC)=-32261.480 | | E(HARM)=852.202 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=21.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23654.025 E(kin)=2814.114 temperature=100.179 | | Etotal =-26468.138 grad(E)=14.036 E(BOND)=1246.579 E(ANGL)=850.719 | | E(DIHE)=1067.140 E(IMPR)=159.786 E(VDW )=1676.876 E(ELEC)=-32337.079 | | E(HARM)=840.855 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=21.300 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.598 E(kin)=167.986 temperature=5.980 | | Etotal =161.226 grad(E)=1.343 E(BOND)=114.352 E(ANGL)=75.608 | | E(DIHE)=5.654 E(IMPR)=6.664 E(VDW )=49.433 E(ELEC)=57.685 | | E(HARM)=9.913 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=0.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23778.410 E(kin)=2695.814 temperature=95.967 | | Etotal =-26474.224 grad(E)=13.892 E(BOND)=1243.050 E(ANGL)=843.221 | | E(DIHE)=1065.931 E(IMPR)=155.099 E(VDW )=1639.510 E(ELEC)=-32277.730 | | E(HARM)=831.156 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=20.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=596.144 E(kin)=311.228 temperature=11.079 | | Etotal =446.587 grad(E)=1.897 E(BOND)=138.716 E(ANGL)=117.022 | | E(DIHE)=5.980 E(IMPR)=17.072 E(VDW )=76.260 E(ELEC)=161.638 | | E(HARM)=210.095 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=2.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23718.219 E(kin)=2713.251 temperature=96.588 | | Etotal =-26431.470 grad(E)=14.534 E(BOND)=1338.057 E(ANGL)=838.407 | | E(DIHE)=1082.068 E(IMPR)=149.644 E(VDW )=1613.756 E(ELEC)=-32348.363 | | E(HARM)=866.580 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=22.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23691.625 E(kin)=2819.047 temperature=100.354 | | Etotal =-26510.672 grad(E)=14.019 E(BOND)=1228.417 E(ANGL)=822.522 | | E(DIHE)=1081.750 E(IMPR)=146.887 E(VDW )=1582.088 E(ELEC)=-32266.751 | | E(HARM)=867.618 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=21.932 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.468 E(kin)=122.464 temperature=4.360 | | Etotal =115.874 grad(E)=0.859 E(BOND)=92.449 E(ANGL)=48.172 | | E(DIHE)=1.528 E(IMPR)=2.578 E(VDW )=24.244 E(ELEC)=37.934 | | E(HARM)=13.622 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=1.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23756.714 E(kin)=2726.622 temperature=97.064 | | Etotal =-26483.336 grad(E)=13.924 E(BOND)=1239.392 E(ANGL)=838.046 | | E(DIHE)=1069.885 E(IMPR)=153.046 E(VDW )=1625.155 E(ELEC)=-32274.985 | | E(HARM)=840.272 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=20.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=517.753 E(kin)=281.503 temperature=10.021 | | Etotal =391.389 grad(E)=1.699 E(BOND)=128.874 E(ANGL)=104.551 | | E(DIHE)=8.621 E(IMPR)=15.261 E(VDW )=71.602 E(ELEC)=141.342 | | E(HARM)=182.758 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=2.279 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.32924 -7.85205 -11.12034 velocity [A/ps] : 0.00518 0.01881 -0.00368 ang. mom. [amu A/ps] : 81244.24662 -44075.01275 27569.06259 kin. ener. [Kcal/mol] : 0.22207 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: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3623 atoms have been selected out of 9424 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.32924 -7.85205 -11.12034 velocity [A/ps] : -0.00689 0.01596 0.00896 ang. mom. [amu A/ps] : 199290.44772 -68841.96692 -45852.02114 kin. ener. [Kcal/mol] : 0.21540 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.32924 -7.85205 -11.12034 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)=-21680.555 E(kin)=5617.495 temperature=199.975 | | Etotal =-27298.050 grad(E)=14.239 E(BOND)=1338.057 E(ANGL)=838.407 | | E(DIHE)=1082.068 E(IMPR)=149.644 E(VDW )=1613.756 E(ELEC)=-32348.363 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=22.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17973.865 E(kin)=5251.223 temperature=186.937 | | Etotal =-23225.088 grad(E)=23.469 E(BOND)=2459.663 E(ANGL)=1583.307 | | E(DIHE)=1093.288 E(IMPR)=180.888 E(VDW )=1507.626 E(ELEC)=-31766.091 | | E(HARM)=1679.439 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=24.352 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19427.473 E(kin)=5012.451 temperature=178.437 | | Etotal =-24439.924 grad(E)=20.976 E(BOND)=2030.365 E(ANGL)=1360.282 | | E(DIHE)=1088.370 E(IMPR)=165.336 E(VDW )=1660.715 E(ELEC)=-32096.596 | | E(HARM)=1315.681 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1202.408 E(kin)=354.212 temperature=12.609 | | Etotal =1005.747 grad(E)=1.850 E(BOND)=207.014 E(ANGL)=173.631 | | E(DIHE)=4.735 E(IMPR)=10.643 E(VDW )=88.684 E(ELEC)=207.572 | | E(HARM)=575.181 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=1.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 897291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18113.065 E(kin)=5663.921 temperature=201.628 | | Etotal =-23776.986 grad(E)=23.220 E(BOND)=2102.071 E(ANGL)=1607.685 | | E(DIHE)=1068.020 E(IMPR)=187.257 E(VDW )=1857.342 E(ELEC)=-32143.186 | | E(HARM)=1509.497 E(CDIH)=7.565 E(NCS )=0.000 E(NOE )=26.762 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17991.617 E(kin)=5653.779 temperature=201.267 | | Etotal =-23645.396 grad(E)=22.471 E(BOND)=2201.134 E(ANGL)=1526.267 | | E(DIHE)=1078.616 E(IMPR)=186.229 E(VDW )=1658.710 E(ELEC)=-31921.429 | | E(HARM)=1585.970 E(CDIH)=9.802 E(NCS )=0.000 E(NOE )=29.306 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.618 E(kin)=192.520 temperature=6.853 | | Etotal =199.439 grad(E)=1.052 E(BOND)=132.500 E(ANGL)=111.027 | | E(DIHE)=5.395 E(IMPR)=5.119 E(VDW )=114.647 E(ELEC)=164.487 | | E(HARM)=39.063 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=4.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18709.545 E(kin)=5333.115 temperature=189.852 | | Etotal =-24042.660 grad(E)=21.724 E(BOND)=2115.749 E(ANGL)=1443.275 | | E(DIHE)=1083.493 E(IMPR)=175.783 E(VDW )=1659.713 E(ELEC)=-32009.013 | | E(HARM)=1450.825 E(CDIH)=9.165 E(NCS )=0.000 E(NOE )=28.350 | | 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 100 steps ----------------------- | E(kin)+E(total)=1113.567 E(kin)=429.058 temperature=15.274 | | Etotal =826.722 grad(E)=1.680 E(BOND)=193.639 E(ANGL)=167.705 | | E(DIHE)=7.039 E(IMPR)=13.374 E(VDW )=102.496 E(ELEC)=206.741 | | E(HARM)=429.469 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=3.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18046.868 E(kin)=5613.573 temperature=199.836 | | Etotal =-23660.441 grad(E)=22.177 E(BOND)=2191.174 E(ANGL)=1456.586 | | E(DIHE)=1065.602 E(IMPR)=172.251 E(VDW )=1599.241 E(ELEC)=-31768.184 | | E(HARM)=1589.587 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=26.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18120.658 E(kin)=5604.311 temperature=199.506 | | Etotal =-23724.969 grad(E)=22.302 E(BOND)=2184.923 E(ANGL)=1474.598 | | E(DIHE)=1068.543 E(IMPR)=173.427 E(VDW )=1714.765 E(ELEC)=-31922.985 | | E(HARM)=1546.795 E(CDIH)=7.878 E(NCS )=0.000 E(NOE )=27.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.856 E(kin)=160.707 temperature=5.721 | | Etotal =162.159 grad(E)=0.914 E(BOND)=114.731 E(ANGL)=84.963 | | E(DIHE)=2.930 E(IMPR)=6.645 E(VDW )=75.542 E(ELEC)=101.617 | | E(HARM)=31.721 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18513.249 E(kin)=5423.514 temperature=193.070 | | Etotal =-23936.763 grad(E)=21.917 E(BOND)=2138.807 E(ANGL)=1453.716 | | E(DIHE)=1078.509 E(IMPR)=174.997 E(VDW )=1678.063 E(ELEC)=-31980.337 | | E(HARM)=1482.815 E(CDIH)=8.736 E(NCS )=0.000 E(NOE )=27.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=950.884 E(kin)=384.291 temperature=13.680 | | Etotal =697.739 grad(E)=1.495 E(BOND)=174.495 E(ANGL)=146.199 | | E(DIHE)=9.250 E(IMPR)=11.627 E(VDW )=97.874 E(ELEC)=183.252 | | E(HARM)=354.040 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=3.435 | | 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 895826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18249.484 E(kin)=5784.879 temperature=205.934 | | Etotal =-24034.362 grad(E)=21.195 E(BOND)=2092.939 E(ANGL)=1369.690 | | E(DIHE)=1086.140 E(IMPR)=165.338 E(VDW )=1717.914 E(ELEC)=-31937.262 | | E(HARM)=1437.241 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=25.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18168.033 E(kin)=5656.351 temperature=201.359 | | Etotal =-23824.384 grad(E)=22.242 E(BOND)=2168.656 E(ANGL)=1464.748 | | E(DIHE)=1079.500 E(IMPR)=168.089 E(VDW )=1628.914 E(ELEC)=-31880.053 | | E(HARM)=1509.666 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=27.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.523 E(kin)=121.266 temperature=4.317 | | Etotal =126.514 grad(E)=0.624 E(BOND)=89.695 E(ANGL)=60.225 | | E(DIHE)=6.831 E(IMPR)=1.659 E(VDW )=56.954 E(ELEC)=70.455 | | E(HARM)=41.027 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=1.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18426.945 E(kin)=5481.723 temperature=195.142 | | Etotal =-23908.668 grad(E)=21.998 E(BOND)=2146.269 E(ANGL)=1456.474 | | E(DIHE)=1078.757 E(IMPR)=173.270 E(VDW )=1665.776 E(ELEC)=-31955.266 | | E(HARM)=1489.528 E(CDIH)=8.648 E(NCS )=0.000 E(NOE )=27.875 | | 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)=837.608 E(kin)=352.989 temperature=12.566 | | Etotal =609.507 grad(E)=1.339 E(BOND)=158.160 E(ANGL)=130.232 | | E(DIHE)=8.719 E(IMPR)=10.537 E(VDW )=91.915 E(ELEC)=168.263 | | E(HARM)=307.513 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=3.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.32830 -7.85167 -11.11846 velocity [A/ps] : -0.00991 -0.00647 -0.00687 ang. mom. [amu A/ps] : 18333.86859 71941.10015 112020.80180 kin. ener. [Kcal/mol] : 0.10549 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: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3623 atoms have been selected out of 9424 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.32830 -7.85167 -11.11846 velocity [A/ps] : -0.01566 -0.02258 0.01348 ang. mom. [amu A/ps] : -84641.36148-379866.54862 166233.27048 kin. ener. [Kcal/mol] : 0.52761 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.32830 -7.85167 -11.11846 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)=-16952.262 E(kin)=8519.342 temperature=303.277 | | Etotal =-25471.604 grad(E)=20.769 E(BOND)=2092.939 E(ANGL)=1369.690 | | E(DIHE)=1086.140 E(IMPR)=165.338 E(VDW )=1717.914 E(ELEC)=-31937.262 | | E(HARM)=0.000 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=25.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12246.746 E(kin)=8070.787 temperature=287.309 | | Etotal =-20317.533 grad(E)=28.988 E(BOND)=3338.371 E(ANGL)=2150.085 | | E(DIHE)=1082.434 E(IMPR)=206.409 E(VDW )=1427.741 E(ELEC)=-30936.423 | | E(HARM)=2375.888 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=29.918 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14233.032 E(kin)=7654.652 temperature=272.495 | | Etotal =-21887.684 grad(E)=26.825 E(BOND)=2898.393 E(ANGL)=1915.583 | | E(DIHE)=1087.260 E(IMPR)=181.494 E(VDW )=1655.338 E(ELEC)=-31529.181 | | E(HARM)=1855.927 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=37.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1546.460 E(kin)=388.527 temperature=13.831 | | Etotal =1360.686 grad(E)=1.778 E(BOND)=243.313 E(ANGL)=190.180 | | E(DIHE)=2.433 E(IMPR)=14.059 E(VDW )=154.970 E(ELEC)=376.217 | | E(HARM)=806.370 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=5.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12338.659 E(kin)=8364.213 temperature=297.755 | | Etotal =-20702.872 grad(E)=29.727 E(BOND)=3222.644 E(ANGL)=2261.751 | | E(DIHE)=1076.496 E(IMPR)=211.495 E(VDW )=1860.544 E(ELEC)=-31533.573 | | E(HARM)=2158.106 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=31.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12244.356 E(kin)=8454.292 temperature=300.962 | | Etotal =-20698.648 grad(E)=28.548 E(BOND)=3170.536 E(ANGL)=2155.339 | | E(DIHE)=1077.537 E(IMPR)=204.100 E(VDW )=1672.176 E(ELEC)=-31225.252 | | E(HARM)=2201.457 E(CDIH)=11.574 E(NCS )=0.000 E(NOE )=33.884 | | 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)=44.753 E(kin)=193.685 temperature=6.895 | | Etotal =196.197 grad(E)=0.923 E(BOND)=127.403 E(ANGL)=118.783 | | E(DIHE)=2.071 E(IMPR)=5.067 E(VDW )=144.597 E(ELEC)=195.526 | | E(HARM)=47.721 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=2.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13238.694 E(kin)=8054.472 temperature=286.729 | | Etotal =-21293.166 grad(E)=27.687 E(BOND)=3034.465 E(ANGL)=2035.461 | | E(DIHE)=1082.399 E(IMPR)=192.797 E(VDW )=1663.757 E(ELEC)=-31377.217 | | E(HARM)=2028.692 E(CDIH)=10.973 E(NCS )=0.000 E(NOE )=35.507 | | 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 100 steps ----------------------- | E(kin)+E(total)=1478.336 E(kin)=504.073 temperature=17.944 | | Etotal =1139.488 grad(E)=1.658 E(BOND)=237.132 E(ANGL)=198.770 | | E(DIHE)=5.361 E(IMPR)=15.474 E(VDW )=150.109 E(ELEC)=336.122 | | E(HARM)=596.743 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=4.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12415.442 E(kin)=8372.652 temperature=298.055 | | Etotal =-20788.095 grad(E)=28.641 E(BOND)=3119.925 E(ANGL)=2153.449 | | E(DIHE)=1090.271 E(IMPR)=190.222 E(VDW )=1593.933 E(ELEC)=-31175.746 | | E(HARM)=2197.235 E(CDIH)=10.931 E(NCS )=0.000 E(NOE )=31.686 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12425.119 E(kin)=8436.955 temperature=300.344 | | Etotal =-20862.074 grad(E)=28.349 E(BOND)=3137.644 E(ANGL)=2101.680 | | E(DIHE)=1082.159 E(IMPR)=192.353 E(VDW )=1710.404 E(ELEC)=-31287.850 | | E(HARM)=2154.172 E(CDIH)=13.681 E(NCS )=0.000 E(NOE )=33.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.559 E(kin)=160.442 temperature=5.712 | | Etotal =157.435 grad(E)=0.821 E(BOND)=111.883 E(ANGL)=99.099 | | E(DIHE)=5.428 E(IMPR)=8.030 E(VDW )=95.551 E(ELEC)=117.110 | | E(HARM)=16.841 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=4.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12967.502 E(kin)=8181.966 temperature=291.267 | | Etotal =-21149.469 grad(E)=27.907 E(BOND)=3068.858 E(ANGL)=2057.534 | | E(DIHE)=1082.319 E(IMPR)=192.649 E(VDW )=1679.306 E(ELEC)=-31347.428 | | E(HARM)=2070.519 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=34.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1266.644 E(kin)=458.784 temperature=16.332 | | Etotal =956.651 grad(E)=1.468 E(BOND)=209.824 E(ANGL)=174.893 | | E(DIHE)=5.384 E(IMPR)=13.459 E(VDW )=136.194 E(ELEC)=285.771 | | E(HARM)=490.913 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=4.650 | | 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 897035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12560.697 E(kin)=8679.191 temperature=308.968 | | Etotal =-21239.889 grad(E)=27.225 E(BOND)=3057.196 E(ANGL)=2015.931 | | E(DIHE)=1098.777 E(IMPR)=190.681 E(VDW )=1781.178 E(ELEC)=-31455.435 | | E(HARM)=2019.249 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=36.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12453.008 E(kin)=8457.174 temperature=301.064 | | Etotal =-20910.182 grad(E)=28.310 E(BOND)=3132.054 E(ANGL)=2101.680 | | E(DIHE)=1097.363 E(IMPR)=187.092 E(VDW )=1675.967 E(ELEC)=-31318.660 | | E(HARM)=2165.152 E(CDIH)=12.909 E(NCS )=0.000 E(NOE )=36.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.103 E(kin)=117.314 temperature=4.176 | | Etotal =129.885 grad(E)=0.631 E(BOND)=92.374 E(ANGL)=82.242 | | E(DIHE)=3.232 E(IMPR)=5.063 E(VDW )=68.225 E(ELEC)=86.463 | | E(HARM)=74.093 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=5.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12838.879 E(kin)=8250.768 temperature=293.716 | | Etotal =-21089.647 grad(E)=28.008 E(BOND)=3084.657 E(ANGL)=2068.570 | | E(DIHE)=1086.080 E(IMPR)=191.260 E(VDW )=1678.471 E(ELEC)=-31340.236 | | E(HARM)=2094.177 E(CDIH)=12.134 E(NCS )=0.000 E(NOE )=35.240 | | 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 200 steps ----------------------- | E(kin)+E(total)=1119.502 E(kin)=418.932 temperature=14.913 | | Etotal =837.460 grad(E)=1.321 E(BOND)=189.478 E(ANGL)=158.105 | | E(DIHE)=8.173 E(IMPR)=12.168 E(VDW )=122.790 E(ELEC)=251.541 | | E(HARM)=428.717 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=4.812 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.32809 -7.85518 -11.11824 velocity [A/ps] : -0.01213 -0.00402 -0.01544 ang. mom. [amu A/ps] : 84534.14373-269968.00133 33177.78880 kin. ener. [Kcal/mol] : 0.22616 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: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3623 atoms have been selected out of 9424 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.32809 -7.85518 -11.11824 velocity [A/ps] : -0.02281 -0.00292 0.01264 ang. mom. [amu A/ps] : 626750.29162 815684.40299 -92293.64962 kin. ener. [Kcal/mol] : 0.38780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.32809 -7.85518 -11.11824 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)=-12067.828 E(kin)=11191.309 temperature=398.396 | | Etotal =-23259.137 grad(E)=26.807 E(BOND)=3057.196 E(ANGL)=2015.931 | | E(DIHE)=1098.777 E(IMPR)=190.681 E(VDW )=1781.178 E(ELEC)=-31455.435 | | E(HARM)=0.000 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=36.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6463.372 E(kin)=10915.791 temperature=388.588 | | Etotal =-17379.163 grad(E)=33.946 E(BOND)=4354.153 E(ANGL)=2789.246 | | E(DIHE)=1100.318 E(IMPR)=231.704 E(VDW )=1484.668 E(ELEC)=-30541.702 | | E(HARM)=3149.823 E(CDIH)=19.090 E(NCS )=0.000 E(NOE )=33.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8916.432 E(kin)=10317.578 temperature=367.292 | | Etotal =-19234.010 grad(E)=31.592 E(BOND)=3788.797 E(ANGL)=2549.229 | | E(DIHE)=1100.943 E(IMPR)=202.973 E(VDW )=1716.434 E(ELEC)=-31047.139 | | E(HARM)=2404.118 E(CDIH)=15.815 E(NCS )=0.000 E(NOE )=34.819 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1863.390 E(kin)=428.432 temperature=15.252 | | Etotal =1682.071 grad(E)=1.726 E(BOND)=281.124 E(ANGL)=224.399 | | E(DIHE)=3.244 E(IMPR)=21.320 E(VDW )=160.577 E(ELEC)=363.320 | | E(HARM)=1065.634 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=4.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 898119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6500.045 E(kin)=11178.065 temperature=397.924 | | Etotal =-17678.110 grad(E)=34.311 E(BOND)=4176.291 E(ANGL)=2935.288 | | E(DIHE)=1091.981 E(IMPR)=240.184 E(VDW )=1873.231 E(ELEC)=-30853.528 | | E(HARM)=2801.110 E(CDIH)=14.947 E(NCS )=0.000 E(NOE )=42.387 | | 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)=-6450.183 E(kin)=11251.498 temperature=400.538 | | Etotal =-17701.681 grad(E)=33.446 E(BOND)=4133.337 E(ANGL)=2795.283 | | E(DIHE)=1099.157 E(IMPR)=237.852 E(VDW )=1609.758 E(ELEC)=-30472.604 | | E(HARM)=2837.657 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=40.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.694 E(kin)=165.700 temperature=5.899 | | Etotal =170.900 grad(E)=0.810 E(BOND)=128.543 E(ANGL)=119.054 | | E(DIHE)=4.541 E(IMPR)=4.977 E(VDW )=129.199 E(ELEC)=180.845 | | E(HARM)=84.113 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=2.241 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7683.308 E(kin)=10784.538 temperature=383.915 | | Etotal =-18467.846 grad(E)=32.519 E(BOND)=3961.067 E(ANGL)=2672.256 | | E(DIHE)=1100.050 E(IMPR)=220.413 E(VDW )=1663.096 E(ELEC)=-30759.871 | | E(HARM)=2620.887 E(CDIH)=16.622 E(NCS )=0.000 E(NOE )=37.634 | | 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 100 steps ----------------------- | E(kin)+E(total)=1804.864 E(kin)=568.821 temperature=20.249 | | Etotal =1419.962 grad(E)=1.636 E(BOND)=278.306 E(ANGL)=217.716 | | E(DIHE)=4.046 E(IMPR)=23.319 E(VDW )=155.189 E(ELEC)=406.049 | | E(HARM)=786.329 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=4.471 | | 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 897660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6646.093 E(kin)=11221.023 temperature=399.454 | | Etotal =-17867.116 grad(E)=33.158 E(BOND)=4041.021 E(ANGL)=2793.778 | | E(DIHE)=1087.412 E(IMPR)=230.604 E(VDW )=1637.387 E(ELEC)=-30536.149 | | E(HARM)=2817.322 E(CDIH)=20.251 E(NCS )=0.000 E(NOE )=41.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6646.933 E(kin)=11258.084 temperature=400.773 | | Etotal =-17905.017 grad(E)=33.285 E(BOND)=4093.385 E(ANGL)=2771.185 | | E(DIHE)=1091.866 E(IMPR)=231.618 E(VDW )=1802.117 E(ELEC)=-30703.769 | | E(HARM)=2754.309 E(CDIH)=14.891 E(NCS )=0.000 E(NOE )=39.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.306 E(kin)=140.269 temperature=4.993 | | Etotal =135.858 grad(E)=0.653 E(BOND)=106.113 E(ANGL)=109.019 | | E(DIHE)=3.238 E(IMPR)=4.037 E(VDW )=96.769 E(ELEC)=96.725 | | E(HARM)=48.704 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=1.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7337.849 E(kin)=10942.387 temperature=389.534 | | Etotal =-18280.236 grad(E)=32.774 E(BOND)=4005.173 E(ANGL)=2705.232 | | E(DIHE)=1097.322 E(IMPR)=224.148 E(VDW )=1709.436 E(ELEC)=-30741.170 | | E(HARM)=2665.361 E(CDIH)=16.045 E(NCS )=0.000 E(NOE )=38.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1552.809 E(kin)=521.628 temperature=18.569 | | Etotal =1191.949 grad(E)=1.434 E(BOND)=243.475 E(ANGL)=194.259 | | E(DIHE)=5.412 E(IMPR)=19.896 E(VDW )=153.206 E(ELEC)=337.246 | | E(HARM)=645.721 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6784.956 E(kin)=11525.688 temperature=410.299 | | Etotal =-18310.644 grad(E)=32.120 E(BOND)=3920.688 E(ANGL)=2663.684 | | E(DIHE)=1120.959 E(IMPR)=242.783 E(VDW )=1747.100 E(ELEC)=-30727.931 | | E(HARM)=2668.746 E(CDIH)=20.149 E(NCS )=0.000 E(NOE )=33.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6715.148 E(kin)=11265.766 temperature=401.046 | | Etotal =-17980.914 grad(E)=33.191 E(BOND)=4079.903 E(ANGL)=2761.686 | | E(DIHE)=1104.117 E(IMPR)=231.429 E(VDW )=1665.317 E(ELEC)=-30645.160 | | E(HARM)=2764.553 E(CDIH)=17.837 E(NCS )=0.000 E(NOE )=39.403 | | 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)=55.798 E(kin)=140.252 temperature=4.993 | | Etotal =151.647 grad(E)=0.704 E(BOND)=103.859 E(ANGL)=89.946 | | E(DIHE)=8.884 E(IMPR)=6.985 E(VDW )=38.862 E(ELEC)=80.847 | | E(HARM)=47.072 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=3.161 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7182.174 E(kin)=11023.232 temperature=392.412 | | Etotal =-18205.406 grad(E)=32.879 E(BOND)=4023.856 E(ANGL)=2719.346 | | E(DIHE)=1099.021 E(IMPR)=225.968 E(VDW )=1698.407 E(ELEC)=-30717.168 | | E(HARM)=2690.159 E(CDIH)=16.493 E(NCS )=0.000 E(NOE )=38.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1371.822 E(kin)=478.118 temperature=17.020 | | Etotal =1043.123 grad(E)=1.303 E(BOND)=219.554 E(ANGL)=175.848 | | E(DIHE)=7.096 E(IMPR)=17.861 E(VDW )=135.449 E(ELEC)=297.765 | | E(HARM)=561.352 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=3.689 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.32921 -7.85452 -11.11762 velocity [A/ps] : -0.00751 0.00111 0.00401 ang. mom. [amu A/ps] : 204809.99154 394101.02071 508445.39591 kin. ener. [Kcal/mol] : 0.04153 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: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3623 atoms have been selected out of 9424 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.32921 -7.85452 -11.11762 velocity [A/ps] : -0.00661 0.03515 0.05115 ang. mom. [amu A/ps] :-338006.97874 77936.61463 146830.04046 kin. ener. [Kcal/mol] : 2.19340 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.32921 -7.85452 -11.11762 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)=-6818.555 E(kin)=14160.834 temperature=504.107 | | Etotal =-20979.390 grad(E)=31.600 E(BOND)=3920.688 E(ANGL)=2663.684 | | E(DIHE)=1120.959 E(IMPR)=242.783 E(VDW )=1747.100 E(ELEC)=-30727.931 | | E(HARM)=0.000 E(CDIH)=20.149 E(NCS )=0.000 E(NOE )=33.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-549.962 E(kin)=13694.593 temperature=487.509 | | Etotal =-14244.556 grad(E)=37.934 E(BOND)=5157.039 E(ANGL)=3524.166 | | E(DIHE)=1114.825 E(IMPR)=274.872 E(VDW )=1311.525 E(ELEC)=-29620.628 | | E(HARM)=3919.443 E(CDIH)=21.152 E(NCS )=0.000 E(NOE )=53.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3374.722 E(kin)=13010.090 temperature=463.142 | | Etotal =-16384.812 grad(E)=35.988 E(BOND)=4714.707 E(ANGL)=3206.993 | | E(DIHE)=1118.152 E(IMPR)=244.489 E(VDW )=1575.737 E(ELEC)=-30238.288 | | E(HARM)=2923.200 E(CDIH)=17.758 E(NCS )=0.000 E(NOE )=52.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2119.709 E(kin)=476.633 temperature=16.968 | | Etotal =1958.900 grad(E)=1.660 E(BOND)=325.085 E(ANGL)=237.681 | | E(DIHE)=3.606 E(IMPR)=14.176 E(VDW )=192.170 E(ELEC)=344.695 | | E(HARM)=1328.171 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=6.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 898568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-807.828 E(kin)=13971.436 temperature=497.365 | | Etotal =-14779.263 grad(E)=38.599 E(BOND)=5083.489 E(ANGL)=3627.763 | | E(DIHE)=1104.585 E(IMPR)=256.494 E(VDW )=1810.006 E(ELEC)=-30061.761 | | E(HARM)=3340.358 E(CDIH)=14.452 E(NCS )=0.000 E(NOE )=45.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-609.037 E(kin)=14099.885 temperature=501.937 | | Etotal =-14708.922 grad(E)=37.927 E(BOND)=5131.377 E(ANGL)=3496.414 | | E(DIHE)=1113.808 E(IMPR)=252.074 E(VDW )=1540.382 E(ELEC)=-29688.925 | | E(HARM)=3377.549 E(CDIH)=19.909 E(NCS )=0.000 E(NOE )=48.490 | | 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 50 steps ----------------------- | E(kin)+E(total)=159.278 E(kin)=178.134 temperature=6.341 | | Etotal =242.005 grad(E)=0.641 E(BOND)=116.425 E(ANGL)=125.397 | | E(DIHE)=6.258 E(IMPR)=10.088 E(VDW )=159.082 E(ELEC)=152.326 | | E(HARM)=206.296 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=3.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1991.880 E(kin)=13554.987 temperature=482.540 | | Etotal =-15546.867 grad(E)=36.958 E(BOND)=4923.042 E(ANGL)=3351.704 | | E(DIHE)=1115.980 E(IMPR)=248.281 E(VDW )=1558.059 E(ELEC)=-29963.606 | | E(HARM)=3150.374 E(CDIH)=18.834 E(NCS )=0.000 E(NOE )=50.465 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2042.430 E(kin)=652.969 temperature=23.245 | | Etotal =1627.906 grad(E)=1.588 E(BOND)=320.969 E(ANGL)=238.850 | | E(DIHE)=5.550 E(IMPR)=12.875 E(VDW )=177.287 E(ELEC)=382.699 | | E(HARM)=977.193 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=5.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 898741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-769.131 E(kin)=13989.690 temperature=498.014 | | Etotal =-14758.822 grad(E)=38.068 E(BOND)=5218.583 E(ANGL)=3451.226 | | E(DIHE)=1115.666 E(IMPR)=262.147 E(VDW )=1649.201 E(ELEC)=-29882.569 | | E(HARM)=3359.398 E(CDIH)=24.225 E(NCS )=0.000 E(NOE )=43.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-833.144 E(kin)=14038.167 temperature=499.740 | | Etotal =-14871.311 grad(E)=37.708 E(BOND)=5095.569 E(ANGL)=3466.381 | | E(DIHE)=1111.283 E(IMPR)=247.127 E(VDW )=1729.936 E(ELEC)=-29964.312 | | E(HARM)=3374.745 E(CDIH)=20.079 E(NCS )=0.000 E(NOE )=47.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.721 E(kin)=160.343 temperature=5.708 | | Etotal =165.099 grad(E)=0.672 E(BOND)=96.322 E(ANGL)=102.752 | | E(DIHE)=2.540 E(IMPR)=8.514 E(VDW )=86.924 E(ELEC)=128.229 | | E(HARM)=20.743 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=5.813 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1605.634 E(kin)=13716.047 temperature=488.273 | | Etotal =-15321.682 grad(E)=37.208 E(BOND)=4980.551 E(ANGL)=3389.929 | | E(DIHE)=1114.414 E(IMPR)=247.897 E(VDW )=1615.352 E(ELEC)=-29963.842 | | E(HARM)=3225.165 E(CDIH)=19.249 E(NCS )=0.000 E(NOE )=49.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1754.938 E(kin)=587.108 temperature=20.900 | | Etotal =1370.117 grad(E)=1.399 E(BOND)=279.978 E(ANGL)=210.890 | | E(DIHE)=5.253 E(IMPR)=11.617 E(VDW )=173.313 E(ELEC)=321.123 | | E(HARM)=804.944 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=6.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1030.474 E(kin)=14243.260 temperature=507.041 | | Etotal =-15273.734 grad(E)=36.619 E(BOND)=5003.596 E(ANGL)=3356.036 | | E(DIHE)=1128.180 E(IMPR)=249.488 E(VDW )=1642.445 E(ELEC)=-29880.598 | | E(HARM)=3165.019 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=47.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-890.041 E(kin)=14090.756 temperature=501.612 | | Etotal =-14980.797 grad(E)=37.619 E(BOND)=5075.960 E(ANGL)=3506.153 | | E(DIHE)=1118.344 E(IMPR)=249.164 E(VDW )=1584.619 E(ELEC)=-29878.980 | | E(HARM)=3299.903 E(CDIH)=21.119 E(NCS )=0.000 E(NOE )=42.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.015 E(kin)=114.968 temperature=4.093 | | Etotal =139.985 grad(E)=0.519 E(BOND)=85.494 E(ANGL)=102.511 | | E(DIHE)=4.184 E(IMPR)=5.692 E(VDW )=48.638 E(ELEC)=50.134 | | E(HARM)=50.131 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=5.994 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1426.736 E(kin)=13809.725 temperature=491.608 | | Etotal =-15236.461 grad(E)=37.311 E(BOND)=5004.404 E(ANGL)=3418.985 | | E(DIHE)=1115.397 E(IMPR)=248.214 E(VDW )=1607.669 E(ELEC)=-29942.626 | | E(HARM)=3243.849 E(CDIH)=19.716 E(NCS )=0.000 E(NOE )=47.932 | | 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)=1551.552 E(kin)=536.799 temperature=19.109 | | Etotal =1197.749 grad(E)=1.252 E(BOND)=249.650 E(ANGL)=196.255 | | E(DIHE)=5.288 E(IMPR)=10.470 E(VDW )=152.632 E(ELEC)=281.636 | | E(HARM)=698.303 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=6.683 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : 0.00198 0.00596 0.02333 ang. mom. [amu A/ps] :-324373.16767 157997.88984-180153.18829 kin. ener. [Kcal/mol] : 0.32875 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: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9424 SELRPN: 0 atoms have been selected out of 9424 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.04448 0.00881 -0.00038 ang. mom. [amu A/ps] :-367756.65647 17916.66568 280287.41237 kin. ener. [Kcal/mol] : 1.15777 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 22296 exclusions, 7197 interactions(1-4) and 15099 GB exclusions NBONDS: found 896983 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)=-2012.971 E(kin)=14169.423 temperature=504.413 | | Etotal =-16182.394 grad(E)=36.160 E(BOND)=5003.596 E(ANGL)=3356.036 | | E(DIHE)=3384.539 E(IMPR)=249.488 E(VDW )=1642.445 E(ELEC)=-29880.598 | | E(HARM)=0.000 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=47.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 899381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1897.043 E(kin)=14080.537 temperature=501.248 | | Etotal =-15977.580 grad(E)=36.218 E(BOND)=4684.653 E(ANGL)=3666.626 | | E(DIHE)=2856.390 E(IMPR)=282.247 E(VDW )=1340.780 E(ELEC)=-28901.879 | | E(HARM)=0.000 E(CDIH)=20.692 E(NCS )=0.000 E(NOE )=72.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1964.979 E(kin)=14028.538 temperature=499.397 | | Etotal =-15993.517 grad(E)=36.348 E(BOND)=4769.069 E(ANGL)=3582.317 | | E(DIHE)=3068.680 E(IMPR)=266.605 E(VDW )=1617.031 E(ELEC)=-29388.986 | | E(HARM)=0.000 E(CDIH)=24.437 E(NCS )=0.000 E(NOE )=67.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.030 E(kin)=190.475 temperature=6.781 | | Etotal =222.997 grad(E)=0.406 E(BOND)=100.586 E(ANGL)=111.391 | | E(DIHE)=146.540 E(IMPR)=10.289 E(VDW )=140.108 E(ELEC)=297.192 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=14.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 900720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2279.759 E(kin)=13980.020 temperature=497.670 | | Etotal =-16259.780 grad(E)=36.492 E(BOND)=4609.465 E(ANGL)=3827.285 | | E(DIHE)=2698.597 E(IMPR)=335.813 E(VDW )=1174.352 E(ELEC)=-28997.924 | | E(HARM)=0.000 E(CDIH)=20.743 E(NCS )=0.000 E(NOE )=71.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2078.958 E(kin)=14093.948 temperature=501.726 | | Etotal =-16172.906 grad(E)=36.251 E(BOND)=4703.598 E(ANGL)=3691.067 | | E(DIHE)=2748.738 E(IMPR)=318.909 E(VDW )=1157.560 E(ELEC)=-28876.946 | | E(HARM)=0.000 E(CDIH)=21.318 E(NCS )=0.000 E(NOE )=62.849 | | 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 50 steps ----------------------- | E(kin)+E(total)=118.555 E(kin)=124.295 temperature=4.425 | | Etotal =165.106 grad(E)=0.393 E(BOND)=99.827 E(ANGL)=69.282 | | E(DIHE)=40.080 E(IMPR)=18.625 E(VDW )=47.227 E(ELEC)=100.793 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=4.810 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2021.969 E(kin)=14061.243 temperature=500.562 | | Etotal =-16083.211 grad(E)=36.300 E(BOND)=4736.333 E(ANGL)=3636.692 | | E(DIHE)=2908.709 E(IMPR)=292.757 E(VDW )=1387.296 E(ELEC)=-29132.966 | | E(HARM)=0.000 E(CDIH)=22.878 E(NCS )=0.000 E(NOE )=65.089 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.193 E(kin)=164.117 temperature=5.842 | | Etotal =215.729 grad(E)=0.402 E(BOND)=105.419 E(ANGL)=107.520 | | E(DIHE)=192.694 E(IMPR)=30.171 E(VDW )=252.406 E(ELEC)=338.803 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=10.927 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 907781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2421.939 E(kin)=14191.370 temperature=505.194 | | Etotal =-16613.309 grad(E)=35.971 E(BOND)=4413.295 E(ANGL)=3851.983 | | E(DIHE)=2712.711 E(IMPR)=342.216 E(VDW )=1216.519 E(ELEC)=-29244.256 | | E(HARM)=0.000 E(CDIH)=18.201 E(NCS )=0.000 E(NOE )=76.022 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2371.671 E(kin)=14068.344 temperature=500.814 | | Etotal =-16440.015 grad(E)=36.057 E(BOND)=4644.560 E(ANGL)=3753.449 | | E(DIHE)=2695.364 E(IMPR)=346.886 E(VDW )=1143.539 E(ELEC)=-29123.583 | | E(HARM)=0.000 E(CDIH)=28.494 E(NCS )=0.000 E(NOE )=71.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.052 E(kin)=104.172 temperature=3.708 | | Etotal =108.321 grad(E)=0.289 E(BOND)=90.040 E(ANGL)=67.121 | | E(DIHE)=7.933 E(IMPR)=5.478 E(VDW )=30.228 E(ELEC)=79.071 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=6.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2138.536 E(kin)=14063.610 temperature=500.646 | | Etotal =-16202.146 grad(E)=36.219 E(BOND)=4705.742 E(ANGL)=3675.611 | | E(DIHE)=2837.594 E(IMPR)=310.800 E(VDW )=1306.044 E(ELEC)=-29129.838 | | E(HARM)=0.000 E(CDIH)=24.750 E(NCS )=0.000 E(NOE )=67.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.158 E(kin)=146.918 temperature=5.230 | | Etotal =251.452 grad(E)=0.386 E(BOND)=109.466 E(ANGL)=110.626 | | E(DIHE)=186.788 E(IMPR)=35.608 E(VDW )=236.603 E(ELEC)=280.408 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=10.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 918235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2843.616 E(kin)=14176.353 temperature=504.659 | | Etotal =-17019.968 grad(E)=35.686 E(BOND)=4499.590 E(ANGL)=3756.545 | | E(DIHE)=2712.425 E(IMPR)=335.547 E(VDW )=1279.358 E(ELEC)=-29696.192 | | E(HARM)=0.000 E(CDIH)=19.836 E(NCS )=0.000 E(NOE )=72.922 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2642.600 E(kin)=14098.181 temperature=501.877 | | Etotal =-16740.781 grad(E)=35.896 E(BOND)=4619.374 E(ANGL)=3729.887 | | E(DIHE)=2711.901 E(IMPR)=333.318 E(VDW )=1241.587 E(ELEC)=-29480.521 | | E(HARM)=0.000 E(CDIH)=26.344 E(NCS )=0.000 E(NOE )=77.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.323 E(kin)=88.216 temperature=3.140 | | Etotal =140.126 grad(E)=0.297 E(BOND)=77.661 E(ANGL)=51.200 | | E(DIHE)=13.253 E(IMPR)=4.767 E(VDW )=38.082 E(ELEC)=123.475 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=4.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2264.552 E(kin)=14072.253 temperature=500.954 | | Etotal =-16336.805 grad(E)=36.138 E(BOND)=4684.150 E(ANGL)=3689.180 | | E(DIHE)=2806.171 E(IMPR)=316.429 E(VDW )=1289.929 E(ELEC)=-29217.509 | | E(HARM)=0.000 E(CDIH)=25.148 E(NCS )=0.000 E(NOE )=69.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=285.604 E(kin)=135.493 temperature=4.823 | | Etotal =326.694 grad(E)=0.391 E(BOND)=109.057 E(ANGL)=101.913 | | E(DIHE)=170.802 E(IMPR)=32.430 E(VDW )=207.671 E(ELEC)=292.987 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=10.051 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 932357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3338.751 E(kin)=14051.368 temperature=500.210 | | Etotal =-17390.119 grad(E)=35.287 E(BOND)=4531.733 E(ANGL)=3689.138 | | E(DIHE)=2616.203 E(IMPR)=333.856 E(VDW )=1359.216 E(ELEC)=-30000.595 | | E(HARM)=0.000 E(CDIH)=34.045 E(NCS )=0.000 E(NOE )=46.284 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3171.439 E(kin)=14101.304 temperature=501.988 | | Etotal =-17272.743 grad(E)=35.545 E(BOND)=4555.447 E(ANGL)=3671.304 | | E(DIHE)=2649.939 E(IMPR)=333.749 E(VDW )=1326.761 E(ELEC)=-29898.923 | | E(HARM)=0.000 E(CDIH)=27.303 E(NCS )=0.000 E(NOE )=61.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.428 E(kin)=78.240 temperature=2.785 | | Etotal =161.333 grad(E)=0.268 E(BOND)=61.319 E(ANGL)=72.193 | | E(DIHE)=16.419 E(IMPR)=6.193 E(VDW )=20.269 E(ELEC)=66.495 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=8.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-2445.929 E(kin)=14078.063 temperature=501.160 | | Etotal =-16523.992 grad(E)=36.020 E(BOND)=4658.409 E(ANGL)=3685.605 | | E(DIHE)=2774.924 E(IMPR)=319.893 E(VDW )=1297.296 E(ELEC)=-29353.792 | | E(HARM)=0.000 E(CDIH)=25.579 E(NCS )=0.000 E(NOE )=68.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=450.097 E(kin)=126.673 temperature=4.509 | | Etotal =480.360 grad(E)=0.440 E(BOND)=113.654 E(ANGL)=96.967 | | E(DIHE)=165.221 E(IMPR)=29.951 E(VDW )=186.550 E(ELEC)=379.275 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=10.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3566.973 E(kin)=14022.401 temperature=499.179 | | Etotal =-17589.374 grad(E)=35.315 E(BOND)=4509.777 E(ANGL)=3632.351 | | E(DIHE)=2604.182 E(IMPR)=332.789 E(VDW )=1471.593 E(ELEC)=-30239.858 | | E(HARM)=0.000 E(CDIH)=28.179 E(NCS )=0.000 E(NOE )=71.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3457.716 E(kin)=14073.863 temperature=501.011 | | Etotal =-17531.579 grad(E)=35.354 E(BOND)=4515.795 E(ANGL)=3640.794 | | E(DIHE)=2624.813 E(IMPR)=332.075 E(VDW )=1457.599 E(ELEC)=-30197.195 | | E(HARM)=0.000 E(CDIH)=27.475 E(NCS )=0.000 E(NOE )=67.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.926 E(kin)=72.177 temperature=2.569 | | Etotal =118.152 grad(E)=0.297 E(BOND)=62.217 E(ANGL)=55.655 | | E(DIHE)=19.665 E(IMPR)=13.151 E(VDW )=32.156 E(ELEC)=85.696 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=8.492 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-2614.560 E(kin)=14077.363 temperature=501.135 | | Etotal =-16691.923 grad(E)=35.909 E(BOND)=4634.640 E(ANGL)=3678.136 | | E(DIHE)=2749.906 E(IMPR)=321.923 E(VDW )=1324.013 E(ELEC)=-29494.359 | | E(HARM)=0.000 E(CDIH)=25.895 E(NCS )=0.000 E(NOE )=67.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=559.110 E(kin)=119.341 temperature=4.248 | | Etotal =579.326 grad(E)=0.487 E(BOND)=119.308 E(ANGL)=92.901 | | E(DIHE)=161.067 E(IMPR)=28.231 E(VDW )=180.948 E(ELEC)=468.929 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=10.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3658.249 E(kin)=14121.026 temperature=502.690 | | Etotal =-17779.276 grad(E)=35.028 E(BOND)=4462.847 E(ANGL)=3624.794 | | E(DIHE)=2623.981 E(IMPR)=349.850 E(VDW )=1184.939 E(ELEC)=-30130.196 | | E(HARM)=0.000 E(CDIH)=20.443 E(NCS )=0.000 E(NOE )=84.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3581.031 E(kin)=14058.009 temperature=500.447 | | Etotal =-17639.041 grad(E)=35.292 E(BOND)=4479.470 E(ANGL)=3633.072 | | E(DIHE)=2629.090 E(IMPR)=343.856 E(VDW )=1357.689 E(ELEC)=-30185.957 | | E(HARM)=0.000 E(CDIH)=24.933 E(NCS )=0.000 E(NOE )=78.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.028 E(kin)=65.036 temperature=2.315 | | Etotal =79.103 grad(E)=0.172 E(BOND)=49.644 E(ANGL)=44.786 | | E(DIHE)=9.775 E(IMPR)=9.316 E(VDW )=155.770 E(ELEC)=115.957 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=10.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-2752.628 E(kin)=14074.598 temperature=501.037 | | Etotal =-16827.226 grad(E)=35.821 E(BOND)=4612.473 E(ANGL)=3671.699 | | E(DIHE)=2732.646 E(IMPR)=325.057 E(VDW )=1328.824 E(ELEC)=-29593.158 | | E(HARM)=0.000 E(CDIH)=25.758 E(NCS )=0.000 E(NOE )=69.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=618.545 E(kin)=113.392 temperature=4.037 | | Etotal =631.196 grad(E)=0.504 E(BOND)=124.504 E(ANGL)=89.067 | | E(DIHE)=155.040 E(IMPR)=27.467 E(VDW )=177.961 E(ELEC)=498.969 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=10.737 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 974405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3858.506 E(kin)=14098.500 temperature=501.888 | | Etotal =-17957.006 grad(E)=35.100 E(BOND)=4470.003 E(ANGL)=3578.653 | | E(DIHE)=2615.253 E(IMPR)=332.225 E(VDW )=1267.538 E(ELEC)=-30325.980 | | E(HARM)=0.000 E(CDIH)=23.532 E(NCS )=0.000 E(NOE )=81.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3768.027 E(kin)=14070.164 temperature=500.879 | | Etotal =-17838.191 grad(E)=35.191 E(BOND)=4461.557 E(ANGL)=3683.998 | | E(DIHE)=2617.813 E(IMPR)=340.322 E(VDW )=1273.425 E(ELEC)=-30320.763 | | E(HARM)=0.000 E(CDIH)=29.263 E(NCS )=0.000 E(NOE )=76.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.437 E(kin)=53.792 temperature=1.915 | | Etotal =88.315 grad(E)=0.194 E(BOND)=50.545 E(ANGL)=48.745 | | E(DIHE)=10.624 E(IMPR)=4.215 E(VDW )=50.104 E(ELEC)=76.441 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=4.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-2879.553 E(kin)=14074.044 temperature=501.017 | | Etotal =-16953.597 grad(E)=35.742 E(BOND)=4593.609 E(ANGL)=3673.236 | | E(DIHE)=2718.292 E(IMPR)=326.965 E(VDW )=1321.899 E(ELEC)=-29684.109 | | E(HARM)=0.000 E(CDIH)=26.196 E(NCS )=0.000 E(NOE )=70.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=669.490 E(kin)=107.770 temperature=3.836 | | Etotal =679.241 grad(E)=0.520 E(BOND)=127.961 E(ANGL)=85.175 | | E(DIHE)=149.964 E(IMPR)=26.226 E(VDW )=168.406 E(ELEC)=525.816 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=10.411 | | 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 987890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-4105.890 E(kin)=14009.078 temperature=498.705 | | Etotal =-18114.968 grad(E)=35.052 E(BOND)=4506.757 E(ANGL)=3611.656 | | E(DIHE)=2612.177 E(IMPR)=329.400 E(VDW )=1250.727 E(ELEC)=-30552.445 | | E(HARM)=0.000 E(CDIH)=46.695 E(NCS )=0.000 E(NOE )=80.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3982.212 E(kin)=14074.460 temperature=501.032 | | Etotal =-18056.671 grad(E)=35.033 E(BOND)=4444.719 E(ANGL)=3680.571 | | E(DIHE)=2602.841 E(IMPR)=347.512 E(VDW )=1216.662 E(ELEC)=-30460.674 | | E(HARM)=0.000 E(CDIH)=26.322 E(NCS )=0.000 E(NOE )=85.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.125 E(kin)=51.499 temperature=1.833 | | Etotal =98.455 grad(E)=0.173 E(BOND)=46.931 E(ANGL)=47.943 | | E(DIHE)=10.990 E(IMPR)=12.443 E(VDW )=46.980 E(ELEC)=55.963 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=7.729 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3002.070 E(kin)=14074.090 temperature=501.019 | | Etotal =-17076.160 grad(E)=35.663 E(BOND)=4577.065 E(ANGL)=3674.051 | | E(DIHE)=2705.464 E(IMPR)=329.248 E(VDW )=1310.206 E(ELEC)=-29770.394 | | E(HARM)=0.000 E(CDIH)=26.210 E(NCS )=0.000 E(NOE )=71.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=720.641 E(kin)=103.047 temperature=3.668 | | Etotal =728.943 grad(E)=0.542 E(BOND)=130.341 E(ANGL)=81.911 | | E(DIHE)=146.014 E(IMPR)=25.890 E(VDW )=162.937 E(ELEC)=552.876 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=11.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1002355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-4095.512 E(kin)=14184.075 temperature=504.934 | | Etotal =-18279.587 grad(E)=34.809 E(BOND)=4373.440 E(ANGL)=3686.462 | | E(DIHE)=2580.811 E(IMPR)=347.853 E(VDW )=1329.617 E(ELEC)=-30709.501 | | E(HARM)=0.000 E(CDIH)=30.275 E(NCS )=0.000 E(NOE )=81.456 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4052.493 E(kin)=14047.441 temperature=500.070 | | Etotal =-18099.934 grad(E)=34.980 E(BOND)=4438.954 E(ANGL)=3673.887 | | E(DIHE)=2588.590 E(IMPR)=336.569 E(VDW )=1373.057 E(ELEC)=-30626.110 | | E(HARM)=0.000 E(CDIH)=27.525 E(NCS )=0.000 E(NOE )=87.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.794 E(kin)=55.785 temperature=1.986 | | Etotal =61.561 grad(E)=0.163 E(BOND)=51.769 E(ANGL)=44.461 | | E(DIHE)=17.208 E(IMPR)=6.249 E(VDW )=39.883 E(ELEC)=44.748 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=6.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3107.113 E(kin)=14071.425 temperature=500.924 | | Etotal =-17178.538 grad(E)=35.595 E(BOND)=4563.254 E(ANGL)=3674.035 | | E(DIHE)=2693.777 E(IMPR)=329.980 E(VDW )=1316.491 E(ELEC)=-29855.966 | | E(HARM)=0.000 E(CDIH)=26.341 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 500 steps ----------------------- | E(kin)+E(total)=752.851 E(kin)=99.659 temperature=3.548 | | Etotal =756.922 grad(E)=0.556 E(BOND)=131.433 E(ANGL)=78.970 | | E(DIHE)=142.993 E(IMPR)=24.738 E(VDW )=156.231 E(ELEC)=584.129 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=11.777 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1012388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-4229.044 E(kin)=13915.604 temperature=495.377 | | Etotal =-18144.648 grad(E)=34.842 E(BOND)=4437.823 E(ANGL)=3689.076 | | E(DIHE)=2565.485 E(IMPR)=346.034 E(VDW )=1121.781 E(ELEC)=-30422.361 | | E(HARM)=0.000 E(CDIH)=37.745 E(NCS )=0.000 E(NOE )=79.768 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4227.426 E(kin)=14054.977 temperature=500.339 | | Etotal =-18282.404 grad(E)=34.906 E(BOND)=4414.712 E(ANGL)=3618.656 | | E(DIHE)=2583.885 E(IMPR)=339.330 E(VDW )=1307.017 E(ELEC)=-30645.571 | | E(HARM)=0.000 E(CDIH)=28.483 E(NCS )=0.000 E(NOE )=71.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.840 E(kin)=63.281 temperature=2.253 | | Etotal =74.958 grad(E)=0.169 E(BOND)=57.208 E(ANGL)=48.258 | | E(DIHE)=10.892 E(IMPR)=11.075 E(VDW )=68.467 E(ELEC)=111.340 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=3.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3208.959 E(kin)=14069.930 temperature=500.871 | | Etotal =-17278.889 grad(E)=35.532 E(BOND)=4549.750 E(ANGL)=3669.000 | | E(DIHE)=2683.787 E(IMPR)=330.830 E(VDW )=1315.630 E(ELEC)=-29927.748 | | E(HARM)=0.000 E(CDIH)=26.536 E(NCS )=0.000 E(NOE )=73.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=786.971 E(kin)=97.033 temperature=3.454 | | Etotal =788.709 grad(E)=0.568 E(BOND)=133.512 E(ANGL)=78.323 | | E(DIHE)=139.990 E(IMPR)=23.974 E(VDW )=150.409 E(ELEC)=602.364 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=11.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4234.191 E(kin)=14037.638 temperature=499.721 | | Etotal =-18271.829 grad(E)=34.856 E(BOND)=4428.661 E(ANGL)=3667.528 | | E(DIHE)=2568.298 E(IMPR)=356.432 E(VDW )=1225.140 E(ELEC)=-30638.068 | | E(HARM)=0.000 E(CDIH)=38.667 E(NCS )=0.000 E(NOE )=81.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4170.262 E(kin)=14049.626 temperature=500.148 | | Etotal =-18219.887 grad(E)=34.971 E(BOND)=4411.761 E(ANGL)=3678.668 | | E(DIHE)=2557.772 E(IMPR)=347.206 E(VDW )=1191.458 E(ELEC)=-30511.253 | | E(HARM)=0.000 E(CDIH)=29.191 E(NCS )=0.000 E(NOE )=75.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.956 E(kin)=78.476 temperature=2.794 | | Etotal =109.525 grad(E)=0.230 E(BOND)=69.780 E(ANGL)=52.893 | | E(DIHE)=9.585 E(IMPR)=11.248 E(VDW )=40.053 E(ELEC)=95.338 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=6.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3289.068 E(kin)=14068.238 temperature=500.811 | | Etotal =-17357.306 grad(E)=35.485 E(BOND)=4538.251 E(ANGL)=3669.806 | | E(DIHE)=2673.285 E(IMPR)=332.195 E(VDW )=1305.282 E(ELEC)=-29976.373 | | E(HARM)=0.000 E(CDIH)=26.757 E(NCS )=0.000 E(NOE )=73.491 | | 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 600 steps ----------------------- | E(kin)+E(total)=799.281 E(kin)=95.789 temperature=3.410 | | Etotal =799.289 grad(E)=0.569 E(BOND)=134.908 E(ANGL)=76.574 | | E(DIHE)=138.509 E(IMPR)=23.619 E(VDW )=148.490 E(ELEC)=599.476 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=10.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4286.951 E(kin)=13968.304 temperature=497.253 | | Etotal =-18255.255 grad(E)=35.072 E(BOND)=4492.123 E(ANGL)=3600.415 | | E(DIHE)=2588.935 E(IMPR)=351.114 E(VDW )=1187.839 E(ELEC)=-30591.428 | | E(HARM)=0.000 E(CDIH)=29.733 E(NCS )=0.000 E(NOE )=86.014 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4298.210 E(kin)=14051.679 temperature=500.221 | | Etotal =-18349.890 grad(E)=34.908 E(BOND)=4401.698 E(ANGL)=3615.059 | | E(DIHE)=2567.042 E(IMPR)=350.210 E(VDW )=1161.578 E(ELEC)=-30543.961 | | E(HARM)=0.000 E(CDIH)=26.581 E(NCS )=0.000 E(NOE )=71.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.009 E(kin)=58.061 temperature=2.067 | | Etotal =65.705 grad(E)=0.176 E(BOND)=42.473 E(ANGL)=38.174 | | E(DIHE)=9.246 E(IMPR)=8.830 E(VDW )=42.352 E(ELEC)=59.833 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=10.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3366.694 E(kin)=14066.964 temperature=500.765 | | Etotal =-17433.658 grad(E)=35.441 E(BOND)=4527.747 E(ANGL)=3665.595 | | E(DIHE)=2665.113 E(IMPR)=333.580 E(VDW )=1294.228 E(ELEC)=-30020.034 | | E(HARM)=0.000 E(CDIH)=26.744 E(NCS )=0.000 E(NOE )=73.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=813.737 E(kin)=93.533 temperature=3.330 | | Etotal =812.409 grad(E)=0.570 E(BOND)=135.141 E(ANGL)=75.745 | | E(DIHE)=136.077 E(IMPR)=23.324 E(VDW )=148.180 E(ELEC)=595.716 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=10.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4305.374 E(kin)=14002.400 temperature=498.467 | | Etotal =-18307.774 grad(E)=34.887 E(BOND)=4343.068 E(ANGL)=3683.077 | | E(DIHE)=2542.630 E(IMPR)=345.695 E(VDW )=1013.892 E(ELEC)=-30328.730 | | E(HARM)=0.000 E(CDIH)=23.479 E(NCS )=0.000 E(NOE )=69.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4325.185 E(kin)=14047.583 temperature=500.075 | | Etotal =-18372.769 grad(E)=34.874 E(BOND)=4387.485 E(ANGL)=3610.442 | | E(DIHE)=2572.215 E(IMPR)=351.449 E(VDW )=1109.743 E(ELEC)=-30497.303 | | E(HARM)=0.000 E(CDIH)=25.766 E(NCS )=0.000 E(NOE )=67.434 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.598 E(kin)=44.630 temperature=1.589 | | Etotal =52.252 grad(E)=0.169 E(BOND)=48.623 E(ANGL)=44.376 | | E(DIHE)=13.537 E(IMPR)=9.088 E(VDW )=44.673 E(ELEC)=72.522 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=6.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3435.158 E(kin)=14065.580 temperature=500.716 | | Etotal =-17500.738 grad(E)=35.400 E(BOND)=4517.728 E(ANGL)=3661.655 | | E(DIHE)=2658.477 E(IMPR)=334.857 E(VDW )=1281.050 E(ELEC)=-30054.125 | | E(HARM)=0.000 E(CDIH)=26.674 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=822.116 E(kin)=91.054 temperature=3.241 | | Etotal =819.485 grad(E)=0.570 E(BOND)=135.765 E(ANGL)=75.299 | | E(DIHE)=133.341 E(IMPR)=23.070 E(VDW )=150.960 E(ELEC)=587.378 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=10.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4287.753 E(kin)=14074.984 temperature=501.051 | | Etotal =-18362.736 grad(E)=35.037 E(BOND)=4321.675 E(ANGL)=3634.754 | | E(DIHE)=2578.841 E(IMPR)=352.469 E(VDW )=1138.513 E(ELEC)=-30487.510 | | E(HARM)=0.000 E(CDIH)=27.811 E(NCS )=0.000 E(NOE )=70.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4290.200 E(kin)=14047.195 temperature=500.062 | | Etotal =-18337.394 grad(E)=34.900 E(BOND)=4383.888 E(ANGL)=3601.554 | | E(DIHE)=2586.955 E(IMPR)=340.990 E(VDW )=1055.018 E(ELEC)=-30402.386 | | E(HARM)=0.000 E(CDIH)=24.896 E(NCS )=0.000 E(NOE )=71.691 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.984 E(kin)=58.256 temperature=2.074 | | Etotal =63.791 grad(E)=0.301 E(BOND)=59.550 E(ANGL)=45.490 | | E(DIHE)=13.731 E(IMPR)=10.440 E(VDW )=68.912 E(ELEC)=88.594 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=7.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3492.161 E(kin)=14064.354 temperature=500.672 | | Etotal =-17556.515 grad(E)=35.367 E(BOND)=4508.806 E(ANGL)=3657.648 | | E(DIHE)=2653.709 E(IMPR)=335.266 E(VDW )=1265.982 E(ELEC)=-30077.342 | | E(HARM)=0.000 E(CDIH)=26.555 E(NCS )=0.000 E(NOE )=72.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=822.388 E(kin)=89.361 temperature=3.181 | | Etotal =818.909 grad(E)=0.570 E(BOND)=136.215 E(ANGL)=75.198 | | E(DIHE)=130.098 E(IMPR)=22.502 E(VDW )=157.370 E(ELEC)=574.528 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=10.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1054849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4229.473 E(kin)=14065.188 temperature=500.702 | | Etotal =-18294.660 grad(E)=35.215 E(BOND)=4350.787 E(ANGL)=3704.488 | | E(DIHE)=2568.969 E(IMPR)=345.996 E(VDW )=1003.964 E(ELEC)=-30359.910 | | E(HARM)=0.000 E(CDIH)=25.804 E(NCS )=0.000 E(NOE )=65.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4284.519 E(kin)=14039.009 temperature=499.770 | | Etotal =-18323.528 grad(E)=34.896 E(BOND)=4389.711 E(ANGL)=3624.440 | | E(DIHE)=2555.900 E(IMPR)=340.118 E(VDW )=1089.621 E(ELEC)=-30418.350 | | E(HARM)=0.000 E(CDIH)=23.269 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.187 E(kin)=50.676 temperature=1.804 | | Etotal =61.516 grad(E)=0.174 E(BOND)=50.976 E(ANGL)=50.847 | | E(DIHE)=13.396 E(IMPR)=6.352 E(VDW )=54.044 E(ELEC)=88.344 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=6.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3541.683 E(kin)=14062.770 temperature=500.616 | | Etotal =-17604.453 grad(E)=35.338 E(BOND)=4501.362 E(ANGL)=3655.573 | | E(DIHE)=2647.596 E(IMPR)=335.569 E(VDW )=1254.959 E(ELEC)=-30098.655 | | E(HARM)=0.000 E(CDIH)=26.350 E(NCS )=0.000 E(NOE )=72.793 | | 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 800 steps ----------------------- | E(kin)+E(total)=819.101 E(kin)=87.661 temperature=3.121 | | Etotal =814.497 grad(E)=0.565 E(BOND)=135.603 E(ANGL)=74.347 | | E(DIHE)=128.216 E(IMPR)=21.877 E(VDW )=158.816 E(ELEC)=562.809 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=10.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1060367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4502.319 E(kin)=14126.861 temperature=502.898 | | Etotal =-18629.181 grad(E)=34.624 E(BOND)=4278.324 E(ANGL)=3603.305 | | E(DIHE)=2552.115 E(IMPR)=361.023 E(VDW )=987.571 E(ELEC)=-30512.348 | | E(HARM)=0.000 E(CDIH)=22.440 E(NCS )=0.000 E(NOE )=78.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4411.033 E(kin)=14079.242 temperature=501.202 | | Etotal =-18490.275 grad(E)=34.732 E(BOND)=4351.536 E(ANGL)=3628.524 | | E(DIHE)=2567.970 E(IMPR)=353.038 E(VDW )=986.196 E(ELEC)=-30471.946 | | E(HARM)=0.000 E(CDIH)=25.039 E(NCS )=0.000 E(NOE )=69.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.938 E(kin)=73.787 temperature=2.627 | | Etotal =98.482 grad(E)=0.270 E(BOND)=58.484 E(ANGL)=51.090 | | E(DIHE)=9.542 E(IMPR)=7.166 E(VDW )=27.632 E(ELEC)=80.449 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3592.821 E(kin)=14063.739 temperature=500.650 | | Etotal =-17656.560 grad(E)=35.302 E(BOND)=4492.549 E(ANGL)=3653.982 | | E(DIHE)=2642.912 E(IMPR)=336.596 E(VDW )=1239.149 E(ELEC)=-30120.613 | | E(HARM)=0.000 E(CDIH)=26.273 E(NCS )=0.000 E(NOE )=72.591 | | 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 850 steps ----------------------- | E(kin)+E(total)=820.790 E(kin)=86.992 temperature=3.097 | | Etotal =817.554 grad(E)=0.571 E(BOND)=136.933 E(ANGL)=73.460 | | E(DIHE)=125.812 E(IMPR)=21.688 E(VDW )=166.682 E(ELEC)=553.368 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=10.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1065734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4519.980 E(kin)=14064.642 temperature=500.683 | | Etotal =-18584.622 grad(E)=34.494 E(BOND)=4369.253 E(ANGL)=3599.214 | | E(DIHE)=2537.112 E(IMPR)=369.528 E(VDW )=948.729 E(ELEC)=-30500.210 | | E(HARM)=0.000 E(CDIH)=20.975 E(NCS )=0.000 E(NOE )=70.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4513.073 E(kin)=14045.361 temperature=499.996 | | Etotal =-18558.434 grad(E)=34.637 E(BOND)=4338.544 E(ANGL)=3636.457 | | E(DIHE)=2545.628 E(IMPR)=350.042 E(VDW )=969.569 E(ELEC)=-30491.875 | | E(HARM)=0.000 E(CDIH)=24.944 E(NCS )=0.000 E(NOE )=68.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.637 E(kin)=56.061 temperature=1.996 | | Etotal =56.358 grad(E)=0.201 E(BOND)=52.101 E(ANGL)=40.392 | | E(DIHE)=9.139 E(IMPR)=9.819 E(VDW )=29.704 E(ELEC)=47.160 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=6.086 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3643.946 E(kin)=14062.718 temperature=500.614 | | Etotal =-17706.664 grad(E)=35.265 E(BOND)=4483.993 E(ANGL)=3653.008 | | E(DIHE)=2637.508 E(IMPR)=337.343 E(VDW )=1224.173 E(ELEC)=-30141.239 | | E(HARM)=0.000 E(CDIH)=26.199 E(NCS )=0.000 E(NOE )=72.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=825.057 E(kin)=85.671 temperature=3.050 | | Etotal =821.046 grad(E)=0.577 E(BOND)=138.218 E(ANGL)=72.134 | | E(DIHE)=124.300 E(IMPR)=21.426 E(VDW )=173.498 E(ELEC)=544.573 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=10.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1070297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4577.946 E(kin)=13948.222 temperature=496.538 | | Etotal =-18526.169 grad(E)=34.423 E(BOND)=4336.867 E(ANGL)=3678.682 | | E(DIHE)=2537.537 E(IMPR)=353.587 E(VDW )=944.253 E(ELEC)=-30461.158 | | E(HARM)=0.000 E(CDIH)=26.655 E(NCS )=0.000 E(NOE )=57.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4610.565 E(kin)=14048.097 temperature=500.094 | | Etotal =-18658.662 grad(E)=34.614 E(BOND)=4335.303 E(ANGL)=3590.166 | | E(DIHE)=2546.604 E(IMPR)=359.872 E(VDW )=949.976 E(ELEC)=-30540.894 | | E(HARM)=0.000 E(CDIH)=24.297 E(NCS )=0.000 E(NOE )=76.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.881 E(kin)=70.457 temperature=2.508 | | Etotal =76.010 grad(E)=0.162 E(BOND)=45.294 E(ANGL)=43.295 | | E(DIHE)=6.171 E(IMPR)=7.752 E(VDW )=27.049 E(ELEC)=64.157 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=8.749 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3694.821 E(kin)=14061.949 temperature=500.587 | | Etotal =-17756.770 grad(E)=35.231 E(BOND)=4476.167 E(ANGL)=3649.701 | | E(DIHE)=2632.723 E(IMPR)=338.529 E(VDW )=1209.741 E(ELEC)=-30162.273 | | E(HARM)=0.000 E(CDIH)=26.099 E(NCS )=0.000 E(NOE )=72.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=831.625 E(kin)=85.001 temperature=3.026 | | Etotal =827.121 grad(E)=0.581 E(BOND)=138.957 E(ANGL)=72.284 | | E(DIHE)=122.684 E(IMPR)=21.526 E(VDW )=179.734 E(ELEC)=537.710 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=10.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1074259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4484.884 E(kin)=14091.728 temperature=501.647 | | Etotal =-18576.613 grad(E)=34.713 E(BOND)=4366.616 E(ANGL)=3580.560 | | E(DIHE)=2551.113 E(IMPR)=348.625 E(VDW )=1023.942 E(ELEC)=-30564.870 | | E(HARM)=0.000 E(CDIH)=23.769 E(NCS )=0.000 E(NOE )=93.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4491.159 E(kin)=14039.611 temperature=499.792 | | Etotal =-18530.770 grad(E)=34.731 E(BOND)=4350.040 E(ANGL)=3620.957 | | E(DIHE)=2544.799 E(IMPR)=354.667 E(VDW )=972.187 E(ELEC)=-30470.798 | | E(HARM)=0.000 E(CDIH)=23.812 E(NCS )=0.000 E(NOE )=73.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.952 E(kin)=63.427 temperature=2.258 | | Etotal =59.868 grad(E)=0.174 E(BOND)=62.882 E(ANGL)=48.646 | | E(DIHE)=10.497 E(IMPR)=8.132 E(VDW )=41.051 E(ELEC)=85.681 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=7.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3734.638 E(kin)=14060.832 temperature=500.547 | | Etotal =-17795.470 grad(E)=35.206 E(BOND)=4469.861 E(ANGL)=3648.264 | | E(DIHE)=2628.327 E(IMPR)=339.336 E(VDW )=1197.864 E(ELEC)=-30177.700 | | E(HARM)=0.000 E(CDIH)=25.985 E(NCS )=0.000 E(NOE )=72.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=828.954 E(kin)=84.195 temperature=2.997 | | Etotal =823.747 grad(E)=0.578 E(BOND)=138.913 E(ANGL)=71.564 | | E(DIHE)=121.126 E(IMPR)=21.351 E(VDW )=182.904 E(ELEC)=528.738 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=9.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1076733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4503.710 E(kin)=14100.748 temperature=501.968 | | Etotal =-18604.458 grad(E)=34.703 E(BOND)=4310.300 E(ANGL)=3614.278 | | E(DIHE)=2598.116 E(IMPR)=342.839 E(VDW )=1093.953 E(ELEC)=-30659.472 | | E(HARM)=0.000 E(CDIH)=26.591 E(NCS )=0.000 E(NOE )=68.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4552.475 E(kin)=14048.289 temperature=500.101 | | Etotal =-18600.764 grad(E)=34.687 E(BOND)=4342.550 E(ANGL)=3623.411 | | E(DIHE)=2566.209 E(IMPR)=345.577 E(VDW )=1057.487 E(ELEC)=-30641.650 | | E(HARM)=0.000 E(CDIH)=26.261 E(NCS )=0.000 E(NOE )=79.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.647 E(kin)=75.337 temperature=2.682 | | Etotal =80.539 grad(E)=0.167 E(BOND)=68.085 E(ANGL)=30.795 | | E(DIHE)=19.842 E(IMPR)=3.611 E(VDW )=47.123 E(ELEC)=53.424 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=11.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3773.582 E(kin)=14060.234 temperature=500.526 | | Etotal =-17833.817 grad(E)=35.181 E(BOND)=4463.799 E(ANGL)=3647.080 | | E(DIHE)=2625.369 E(IMPR)=339.633 E(VDW )=1191.179 E(ELEC)=-30199.793 | | E(HARM)=0.000 E(CDIH)=25.998 E(NCS )=0.000 E(NOE )=72.918 | | 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 1050 steps ----------------------- | E(kin)+E(total)=827.572 E(kin)=83.837 temperature=2.984 | | Etotal =822.171 grad(E)=0.576 E(BOND)=139.046 E(ANGL)=70.361 | | E(DIHE)=119.024 E(IMPR)=20.894 E(VDW )=181.274 E(ELEC)=525.499 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=10.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1081126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4765.018 E(kin)=13977.968 temperature=497.597 | | Etotal =-18742.986 grad(E)=34.517 E(BOND)=4309.408 E(ANGL)=3569.646 | | E(DIHE)=2597.028 E(IMPR)=326.252 E(VDW )=1078.855 E(ELEC)=-30720.047 | | E(HARM)=0.000 E(CDIH)=25.649 E(NCS )=0.000 E(NOE )=70.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4637.084 E(kin)=14074.824 temperature=501.045 | | Etotal =-18711.908 grad(E)=34.600 E(BOND)=4344.707 E(ANGL)=3624.670 | | E(DIHE)=2585.860 E(IMPR)=335.645 E(VDW )=1039.565 E(ELEC)=-30732.108 | | E(HARM)=0.000 E(CDIH)=25.445 E(NCS )=0.000 E(NOE )=64.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.157 E(kin)=59.455 temperature=2.117 | | Etotal =102.738 grad(E)=0.172 E(BOND)=72.185 E(ANGL)=35.576 | | E(DIHE)=18.605 E(IMPR)=6.602 E(VDW )=39.625 E(ELEC)=92.065 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=6.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3812.833 E(kin)=14060.898 temperature=500.549 | | Etotal =-17873.730 grad(E)=35.155 E(BOND)=4458.385 E(ANGL)=3646.061 | | E(DIHE)=2623.573 E(IMPR)=339.452 E(VDW )=1184.287 E(ELEC)=-30223.989 | | E(HARM)=0.000 E(CDIH)=25.973 E(NCS )=0.000 E(NOE )=72.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=828.523 E(kin)=82.940 temperature=2.953 | | Etotal =824.120 grad(E)=0.577 E(BOND)=138.950 E(ANGL)=69.318 | | E(DIHE)=116.645 E(IMPR)=20.479 E(VDW )=180.098 E(ELEC)=525.621 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=10.178 | | 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 1083964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4692.117 E(kin)=14160.157 temperature=504.083 | | Etotal =-18852.274 grad(E)=34.006 E(BOND)=4127.283 E(ANGL)=3582.297 | | E(DIHE)=2536.981 E(IMPR)=347.275 E(VDW )=922.087 E(ELEC)=-30455.339 | | E(HARM)=0.000 E(CDIH)=23.149 E(NCS )=0.000 E(NOE )=63.993 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4659.692 E(kin)=14038.124 temperature=499.739 | | Etotal =-18697.816 grad(E)=34.528 E(BOND)=4333.230 E(ANGL)=3629.267 | | E(DIHE)=2554.897 E(IMPR)=342.538 E(VDW )=1014.344 E(ELEC)=-30671.591 | | E(HARM)=0.000 E(CDIH)=26.011 E(NCS )=0.000 E(NOE )=73.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.945 E(kin)=69.556 temperature=2.476 | | Etotal =71.467 grad(E)=0.170 E(BOND)=64.565 E(ANGL)=55.708 | | E(DIHE)=14.894 E(IMPR)=10.759 E(VDW )=62.120 E(ELEC)=93.574 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=5.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3849.653 E(kin)=14059.907 temperature=500.514 | | Etotal =-17909.560 grad(E)=35.127 E(BOND)=4452.944 E(ANGL)=3645.331 | | E(DIHE)=2620.587 E(IMPR)=339.586 E(VDW )=1176.899 E(ELEC)=-30243.450 | | E(HARM)=0.000 E(CDIH)=25.974 E(NCS )=0.000 E(NOE )=72.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=828.566 E(kin)=82.534 temperature=2.938 | | Etotal =823.474 grad(E)=0.580 E(BOND)=138.926 E(ANGL)=68.867 | | E(DIHE)=114.980 E(IMPR)=20.164 E(VDW )=179.984 E(ELEC)=522.473 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=10.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4830.270 E(kin)=13945.676 temperature=496.448 | | Etotal =-18775.945 grad(E)=34.703 E(BOND)=4360.875 E(ANGL)=3644.363 | | E(DIHE)=2556.259 E(IMPR)=349.407 E(VDW )=1001.199 E(ELEC)=-30797.910 | | E(HARM)=0.000 E(CDIH)=19.855 E(NCS )=0.000 E(NOE )=90.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4768.683 E(kin)=14061.611 temperature=500.575 | | Etotal =-18830.294 grad(E)=34.523 E(BOND)=4321.552 E(ANGL)=3628.436 | | E(DIHE)=2549.892 E(IMPR)=336.976 E(VDW )=883.823 E(ELEC)=-30647.021 | | E(HARM)=0.000 E(CDIH)=24.307 E(NCS )=0.000 E(NOE )=71.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.383 E(kin)=61.728 temperature=2.197 | | Etotal =87.521 grad(E)=0.210 E(BOND)=63.500 E(ANGL)=26.831 | | E(DIHE)=10.263 E(IMPR)=8.022 E(VDW )=55.702 E(ELEC)=91.996 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=11.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3887.945 E(kin)=14059.978 temperature=500.517 | | Etotal =-17947.924 grad(E)=35.102 E(BOND)=4447.469 E(ANGL)=3644.627 | | E(DIHE)=2617.642 E(IMPR)=339.477 E(VDW )=1164.687 E(ELEC)=-30260.265 | | E(HARM)=0.000 E(CDIH)=25.905 E(NCS )=0.000 E(NOE )=72.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=831.764 E(kin)=81.774 temperature=2.911 | | Etotal =827.058 grad(E)=0.582 E(BOND)=139.117 E(ANGL)=67.723 | | E(DIHE)=113.461 E(IMPR)=19.814 E(VDW )=186.020 E(ELEC)=518.131 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=10.106 | | 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 1089546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4671.477 E(kin)=14065.430 temperature=500.711 | | Etotal =-18736.906 grad(E)=34.480 E(BOND)=4264.405 E(ANGL)=3614.292 | | E(DIHE)=2562.609 E(IMPR)=340.512 E(VDW )=919.848 E(ELEC)=-30536.789 | | E(HARM)=0.000 E(CDIH)=28.226 E(NCS )=0.000 E(NOE )=69.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4746.645 E(kin)=14026.816 temperature=499.336 | | Etotal =-18773.462 grad(E)=34.530 E(BOND)=4320.944 E(ANGL)=3625.615 | | E(DIHE)=2549.176 E(IMPR)=344.273 E(VDW )=941.847 E(ELEC)=-30654.067 | | E(HARM)=0.000 E(CDIH)=23.681 E(NCS )=0.000 E(NOE )=75.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.604 E(kin)=66.392 temperature=2.363 | | Etotal =73.671 grad(E)=0.200 E(BOND)=59.765 E(ANGL)=47.059 | | E(DIHE)=12.639 E(IMPR)=4.518 E(VDW )=86.773 E(ELEC)=126.258 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=11.693 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3922.293 E(kin)=14058.652 temperature=500.469 | | Etotal =-17980.945 grad(E)=35.079 E(BOND)=4442.408 E(ANGL)=3643.867 | | E(DIHE)=2614.903 E(IMPR)=339.669 E(VDW )=1155.774 E(ELEC)=-30276.017 | | E(HARM)=0.000 E(CDIH)=25.816 E(NCS )=0.000 E(NOE )=72.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=832.189 E(kin)=81.474 temperature=2.900 | | Etotal =826.469 grad(E)=0.582 E(BOND)=139.058 E(ANGL)=67.123 | | E(DIHE)=112.004 E(IMPR)=19.457 E(VDW )=188.221 E(ELEC)=514.115 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=10.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1092138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4693.219 E(kin)=13963.158 temperature=497.070 | | Etotal =-18656.377 grad(E)=34.788 E(BOND)=4406.157 E(ANGL)=3578.738 | | E(DIHE)=2562.681 E(IMPR)=338.503 E(VDW )=846.200 E(ELEC)=-30481.131 | | E(HARM)=0.000 E(CDIH)=24.592 E(NCS )=0.000 E(NOE )=67.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4621.529 E(kin)=14048.520 temperature=500.109 | | Etotal =-18670.049 grad(E)=34.612 E(BOND)=4333.572 E(ANGL)=3612.917 | | E(DIHE)=2560.891 E(IMPR)=332.360 E(VDW )=913.558 E(ELEC)=-30515.187 | | E(HARM)=0.000 E(CDIH)=25.579 E(NCS )=0.000 E(NOE )=66.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.118 E(kin)=71.401 temperature=2.542 | | Etotal =81.847 grad(E)=0.159 E(BOND)=55.563 E(ANGL)=52.414 | | E(DIHE)=6.002 E(IMPR)=7.974 E(VDW )=34.870 E(ELEC)=48.762 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=5.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3949.187 E(kin)=14058.262 temperature=500.456 | | Etotal =-18007.449 grad(E)=35.061 E(BOND)=4438.222 E(ANGL)=3642.676 | | E(DIHE)=2612.826 E(IMPR)=339.388 E(VDW )=1146.458 E(ELEC)=-30285.216 | | E(HARM)=0.000 E(CDIH)=25.807 E(NCS )=0.000 E(NOE )=72.390 | | 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 1300 steps ----------------------- | E(kin)+E(total)=827.090 E(kin)=81.133 temperature=2.888 | | Etotal =821.340 grad(E)=0.579 E(BOND)=138.384 E(ANGL)=66.883 | | E(DIHE)=110.325 E(IMPR)=19.195 E(VDW )=190.476 E(ELEC)=506.315 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=10.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1093688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4717.682 E(kin)=14064.320 temperature=500.671 | | Etotal =-18782.002 grad(E)=34.428 E(BOND)=4287.637 E(ANGL)=3619.554 | | E(DIHE)=2501.655 E(IMPR)=315.781 E(VDW )=993.807 E(ELEC)=-30601.124 | | E(HARM)=0.000 E(CDIH)=22.175 E(NCS )=0.000 E(NOE )=78.512 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4696.361 E(kin)=14049.019 temperature=500.126 | | Etotal =-18745.380 grad(E)=34.524 E(BOND)=4323.187 E(ANGL)=3609.830 | | E(DIHE)=2530.463 E(IMPR)=330.401 E(VDW )=907.915 E(ELEC)=-30547.896 | | E(HARM)=0.000 E(CDIH)=26.564 E(NCS )=0.000 E(NOE )=74.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.839 E(kin)=46.641 temperature=1.660 | | Etotal =47.887 grad(E)=0.154 E(BOND)=44.296 E(ANGL)=26.253 | | E(DIHE)=20.263 E(IMPR)=7.902 E(VDW )=80.183 E(ELEC)=64.888 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=8.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3976.860 E(kin)=14057.920 temperature=500.443 | | Etotal =-18034.780 grad(E)=35.042 E(BOND)=4433.962 E(ANGL)=3641.460 | | E(DIHE)=2609.775 E(IMPR)=339.055 E(VDW )=1137.623 E(ELEC)=-30294.945 | | E(HARM)=0.000 E(CDIH)=25.835 E(NCS )=0.000 E(NOE )=72.456 | | 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 1350 steps ----------------------- | E(kin)+E(total)=823.810 E(kin)=80.140 temperature=2.853 | | Etotal =817.998 grad(E)=0.578 E(BOND)=137.788 E(ANGL)=66.118 | | E(DIHE)=109.444 E(IMPR)=18.974 E(VDW )=192.886 E(ELEC)=499.477 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=10.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1095009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4703.265 E(kin)=13965.464 temperature=497.152 | | Etotal =-18668.730 grad(E)=34.563 E(BOND)=4341.493 E(ANGL)=3667.202 | | E(DIHE)=2531.922 E(IMPR)=329.333 E(VDW )=813.731 E(ELEC)=-30435.357 | | E(HARM)=0.000 E(CDIH)=20.891 E(NCS )=0.000 E(NOE )=62.056 | | 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)=-4713.500 E(kin)=14041.869 temperature=499.872 | | Etotal =-18755.370 grad(E)=34.489 E(BOND)=4320.675 E(ANGL)=3612.627 | | E(DIHE)=2503.374 E(IMPR)=330.686 E(VDW )=885.839 E(ELEC)=-30505.195 | | E(HARM)=0.000 E(CDIH)=24.863 E(NCS )=0.000 E(NOE )=71.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.918 E(kin)=57.791 temperature=2.057 | | Etotal =63.931 grad(E)=0.173 E(BOND)=45.559 E(ANGL)=41.248 | | E(DIHE)=16.839 E(IMPR)=9.881 E(VDW )=47.699 E(ELEC)=67.174 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=6.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-4003.169 E(kin)=14057.347 temperature=500.423 | | Etotal =-18060.515 grad(E)=35.022 E(BOND)=4429.916 E(ANGL)=3640.430 | | E(DIHE)=2605.975 E(IMPR)=338.756 E(VDW )=1128.630 E(ELEC)=-30302.454 | | E(HARM)=0.000 E(CDIH)=25.800 E(NCS )=0.000 E(NOE )=72.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=820.461 E(kin)=79.506 temperature=2.830 | | Etotal =814.403 grad(E)=0.577 E(BOND)=137.199 E(ANGL)=65.611 | | E(DIHE)=109.317 E(IMPR)=18.789 E(VDW )=195.297 E(ELEC)=492.190 | | E(HARM)=0.000 E(CDIH)=5.552 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 1096147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4703.006 E(kin)=13952.022 temperature=496.674 | | Etotal =-18655.028 grad(E)=34.573 E(BOND)=4279.759 E(ANGL)=3739.919 | | E(DIHE)=2528.595 E(IMPR)=330.444 E(VDW )=972.874 E(ELEC)=-30585.639 | | E(HARM)=0.000 E(CDIH)=26.446 E(NCS )=0.000 E(NOE )=52.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4685.028 E(kin)=14044.358 temperature=499.961 | | Etotal =-18729.386 grad(E)=34.537 E(BOND)=4320.600 E(ANGL)=3639.256 | | E(DIHE)=2524.704 E(IMPR)=331.943 E(VDW )=889.591 E(ELEC)=-30523.102 | | E(HARM)=0.000 E(CDIH)=25.741 E(NCS )=0.000 E(NOE )=61.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.788 E(kin)=58.684 temperature=2.089 | | Etotal =72.629 grad(E)=0.124 E(BOND)=48.451 E(ANGL)=43.568 | | E(DIHE)=7.157 E(IMPR)=4.741 E(VDW )=48.894 E(ELEC)=81.306 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=9.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4026.681 E(kin)=14056.899 temperature=500.407 | | Etotal =-18083.580 grad(E)=35.005 E(BOND)=4426.146 E(ANGL)=3640.390 | | E(DIHE)=2603.173 E(IMPR)=338.521 E(VDW )=1120.388 E(ELEC)=-30310.062 | | E(HARM)=0.000 E(CDIH)=25.798 E(NCS )=0.000 E(NOE )=72.067 | | 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 1450 steps ----------------------- | E(kin)+E(total)=815.789 E(kin)=78.915 temperature=2.809 | | Etotal =809.604 grad(E)=0.575 E(BOND)=136.577 E(ANGL)=64.976 | | E(DIHE)=108.443 E(IMPR)=18.525 E(VDW )=197.003 E(ELEC)=485.537 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=10.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1097197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4739.599 E(kin)=14104.958 temperature=502.118 | | Etotal =-18844.557 grad(E)=34.358 E(BOND)=4312.399 E(ANGL)=3744.539 | | E(DIHE)=2520.212 E(IMPR)=354.377 E(VDW )=757.892 E(ELEC)=-30610.403 | | E(HARM)=0.000 E(CDIH)=21.220 E(NCS )=0.000 E(NOE )=55.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4736.547 E(kin)=14054.605 temperature=500.325 | | Etotal =-18791.152 grad(E)=34.470 E(BOND)=4305.515 E(ANGL)=3647.319 | | E(DIHE)=2523.440 E(IMPR)=342.246 E(VDW )=876.513 E(ELEC)=-30565.761 | | E(HARM)=0.000 E(CDIH)=22.925 E(NCS )=0.000 E(NOE )=56.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.600 E(kin)=52.524 temperature=1.870 | | Etotal =53.082 grad(E)=0.174 E(BOND)=56.569 E(ANGL)=48.485 | | E(DIHE)=8.459 E(IMPR)=7.651 E(VDW )=41.054 E(ELEC)=56.120 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=5.514 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-4050.343 E(kin)=14056.822 temperature=500.404 | | Etotal =-18107.166 grad(E)=34.987 E(BOND)=4422.125 E(ANGL)=3640.621 | | E(DIHE)=2600.515 E(IMPR)=338.645 E(VDW )=1112.258 E(ELEC)=-30318.586 | | E(HARM)=0.000 E(CDIH)=25.702 E(NCS )=0.000 E(NOE )=71.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=812.152 E(kin)=78.180 temperature=2.783 | | Etotal =806.124 grad(E)=0.574 E(BOND)=136.408 E(ANGL)=64.507 | | E(DIHE)=107.588 E(IMPR)=18.280 E(VDW )=198.719 E(ELEC)=479.687 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=10.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1098678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4697.414 E(kin)=14031.326 temperature=499.497 | | Etotal =-18728.740 grad(E)=34.377 E(BOND)=4296.700 E(ANGL)=3625.836 | | E(DIHE)=2551.374 E(IMPR)=334.597 E(VDW )=779.127 E(ELEC)=-30394.404 | | E(HARM)=0.000 E(CDIH)=20.806 E(NCS )=0.000 E(NOE )=57.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4826.811 E(kin)=14037.921 temperature=499.731 | | Etotal =-18864.732 grad(E)=34.421 E(BOND)=4305.355 E(ANGL)=3631.905 | | E(DIHE)=2530.410 E(IMPR)=342.815 E(VDW )=773.523 E(ELEC)=-30539.379 | | E(HARM)=0.000 E(CDIH)=22.927 E(NCS )=0.000 E(NOE )=67.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.407 E(kin)=65.180 temperature=2.320 | | Etotal =88.422 grad(E)=0.183 E(BOND)=49.629 E(ANGL)=44.125 | | E(DIHE)=12.086 E(IMPR)=5.594 E(VDW )=29.980 E(ELEC)=80.148 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=6.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4075.391 E(kin)=14056.213 temperature=500.383 | | Etotal =-18131.603 grad(E)=34.969 E(BOND)=4418.358 E(ANGL)=3640.339 | | E(DIHE)=2598.253 E(IMPR)=338.780 E(VDW )=1101.331 E(ELEC)=-30325.708 | | E(HARM)=0.000 E(CDIH)=25.613 E(NCS )=0.000 E(NOE )=71.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=810.693 E(kin)=77.866 temperature=2.772 | | Etotal =804.389 grad(E)=0.574 E(BOND)=136.059 E(ANGL)=63.969 | | E(DIHE)=106.583 E(IMPR)=18.026 E(VDW )=204.515 E(ELEC)=473.716 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=10.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1100487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4645.913 E(kin)=13996.015 temperature=498.240 | | Etotal =-18641.927 grad(E)=34.604 E(BOND)=4359.729 E(ANGL)=3622.376 | | E(DIHE)=2515.851 E(IMPR)=336.046 E(VDW )=901.376 E(ELEC)=-30477.486 | | E(HARM)=0.000 E(CDIH)=30.549 E(NCS )=0.000 E(NOE )=69.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4648.700 E(kin)=14038.924 temperature=499.767 | | Etotal =-18687.623 grad(E)=34.532 E(BOND)=4311.853 E(ANGL)=3634.924 | | E(DIHE)=2529.537 E(IMPR)=338.672 E(VDW )=826.422 E(ELEC)=-30415.382 | | E(HARM)=0.000 E(CDIH)=22.683 E(NCS )=0.000 E(NOE )=63.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.465 E(kin)=55.732 temperature=1.984 | | Etotal =70.222 grad(E)=0.146 E(BOND)=42.062 E(ANGL)=64.396 | | E(DIHE)=12.966 E(IMPR)=4.239 E(VDW )=38.104 E(ELEC)=64.278 | | E(HARM)=0.000 E(CDIH)=7.901 E(NCS )=0.000 E(NOE )=8.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-4093.307 E(kin)=14055.672 temperature=500.363 | | Etotal =-18148.979 grad(E)=34.955 E(BOND)=4415.030 E(ANGL)=3640.170 | | E(DIHE)=2596.106 E(IMPR)=338.777 E(VDW )=1092.741 E(ELEC)=-30328.510 | | E(HARM)=0.000 E(CDIH)=25.521 E(NCS )=0.000 E(NOE )=71.187 | | 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 1600 steps ----------------------- | E(kin)+E(total)=804.188 E(kin)=77.329 temperature=2.753 | | Etotal =797.706 grad(E)=0.571 E(BOND)=135.396 E(ANGL)=63.989 | | E(DIHE)=105.608 E(IMPR)=17.757 E(VDW )=207.009 E(ELEC)=466.654 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=10.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1102525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4757.112 E(kin)=13999.031 temperature=498.347 | | Etotal =-18756.143 grad(E)=34.587 E(BOND)=4338.838 E(ANGL)=3671.053 | | E(DIHE)=2513.513 E(IMPR)=323.822 E(VDW )=848.826 E(ELEC)=-30538.636 | | E(HARM)=0.000 E(CDIH)=22.742 E(NCS )=0.000 E(NOE )=63.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4679.821 E(kin)=14059.845 temperature=500.512 | | Etotal =-18739.666 grad(E)=34.530 E(BOND)=4317.860 E(ANGL)=3597.112 | | E(DIHE)=2492.563 E(IMPR)=330.268 E(VDW )=842.518 E(ELEC)=-30414.190 | | E(HARM)=0.000 E(CDIH)=24.232 E(NCS )=0.000 E(NOE )=69.970 | | 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)=51.338 E(kin)=42.785 temperature=1.523 | | Etotal =67.405 grad(E)=0.142 E(BOND)=44.688 E(ANGL)=49.639 | | E(DIHE)=14.991 E(IMPR)=8.574 E(VDW )=46.196 E(ELEC)=51.988 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=11.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-4111.080 E(kin)=14055.799 temperature=500.368 | | Etotal =-18166.879 grad(E)=34.942 E(BOND)=4412.085 E(ANGL)=3638.865 | | E(DIHE)=2592.968 E(IMPR)=338.519 E(VDW )=1085.158 E(ELEC)=-30331.107 | | E(HARM)=0.000 E(CDIH)=25.482 E(NCS )=0.000 E(NOE )=71.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=798.316 E(kin)=76.515 temperature=2.724 | | Etotal =792.112 grad(E)=0.568 E(BOND)=134.590 E(ANGL)=64.029 | | E(DIHE)=105.532 E(IMPR)=17.610 E(VDW )=208.467 E(ELEC)=459.853 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=10.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1103780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4662.376 E(kin)=14027.108 temperature=499.346 | | Etotal =-18689.484 grad(E)=34.509 E(BOND)=4264.368 E(ANGL)=3714.583 | | E(DIHE)=2541.228 E(IMPR)=358.814 E(VDW )=992.790 E(ELEC)=-30636.632 | | E(HARM)=0.000 E(CDIH)=16.634 E(NCS )=0.000 E(NOE )=58.730 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4694.192 E(kin)=14033.368 temperature=499.569 | | Etotal =-18727.560 grad(E)=34.514 E(BOND)=4316.333 E(ANGL)=3629.051 | | E(DIHE)=2520.535 E(IMPR)=342.456 E(VDW )=949.861 E(ELEC)=-30574.002 | | E(HARM)=0.000 E(CDIH)=23.143 E(NCS )=0.000 E(NOE )=65.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.364 E(kin)=46.442 temperature=1.653 | | Etotal =46.392 grad(E)=0.151 E(BOND)=47.467 E(ANGL)=38.305 | | E(DIHE)=10.705 E(IMPR)=6.683 E(VDW )=44.755 E(ELEC)=57.189 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=3.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4128.230 E(kin)=14055.139 temperature=500.344 | | Etotal =-18183.369 grad(E)=34.930 E(BOND)=4409.269 E(ANGL)=3638.577 | | E(DIHE)=2590.838 E(IMPR)=338.635 E(VDW )=1081.179 E(ELEC)=-30338.251 | | E(HARM)=0.000 E(CDIH)=25.413 E(NCS )=0.000 E(NOE )=70.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=792.645 E(kin)=75.896 temperature=2.702 | | Etotal =786.146 grad(E)=0.564 E(BOND)=133.827 E(ANGL)=63.443 | | E(DIHE)=104.702 E(IMPR)=17.400 E(VDW )=206.789 E(ELEC)=455.001 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=10.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1105667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4819.052 E(kin)=14073.471 temperature=500.997 | | Etotal =-18892.523 grad(E)=34.243 E(BOND)=4255.843 E(ANGL)=3588.868 | | E(DIHE)=2536.749 E(IMPR)=363.042 E(VDW )=904.257 E(ELEC)=-30631.175 | | E(HARM)=0.000 E(CDIH)=21.521 E(NCS )=0.000 E(NOE )=68.372 | | 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)=-4708.255 E(kin)=14065.810 temperature=500.724 | | Etotal =-18774.065 grad(E)=34.514 E(BOND)=4338.038 E(ANGL)=3628.466 | | E(DIHE)=2519.184 E(IMPR)=352.385 E(VDW )=886.630 E(ELEC)=-30586.666 | | E(HARM)=0.000 E(CDIH)=20.518 E(NCS )=0.000 E(NOE )=67.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.616 E(kin)=46.161 temperature=1.643 | | Etotal =83.421 grad(E)=0.152 E(BOND)=55.404 E(ANGL)=57.743 | | E(DIHE)=7.251 E(IMPR)=10.604 E(VDW )=55.528 E(ELEC)=53.332 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=5.549 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-4144.802 E(kin)=14055.444 temperature=500.355 | | Etotal =-18200.246 grad(E)=34.918 E(BOND)=4407.234 E(ANGL)=3638.288 | | E(DIHE)=2588.791 E(IMPR)=339.027 E(VDW )=1075.620 E(ELEC)=-30345.348 | | E(HARM)=0.000 E(CDIH)=25.273 E(NCS )=0.000 E(NOE )=70.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=787.268 E(kin)=75.231 temperature=2.678 | | Etotal =781.185 grad(E)=0.561 E(BOND)=132.765 E(ANGL)=63.310 | | E(DIHE)=103.891 E(IMPR)=17.395 E(VDW )=206.588 E(ELEC)=450.449 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=10.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1107901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4839.804 E(kin)=14075.075 temperature=501.054 | | Etotal =-18914.879 grad(E)=34.299 E(BOND)=4345.410 E(ANGL)=3513.583 | | E(DIHE)=2547.477 E(IMPR)=356.940 E(VDW )=777.328 E(ELEC)=-30552.665 | | E(HARM)=0.000 E(CDIH)=16.129 E(NCS )=0.000 E(NOE )=80.920 | | 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)=-4800.959 E(kin)=14049.390 temperature=500.140 | | Etotal =-18850.349 grad(E)=34.459 E(BOND)=4320.979 E(ANGL)=3587.500 | | E(DIHE)=2517.923 E(IMPR)=347.769 E(VDW )=855.786 E(ELEC)=-30574.168 | | E(HARM)=0.000 E(CDIH)=22.708 E(NCS )=0.000 E(NOE )=71.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.959 E(kin)=37.830 temperature=1.347 | | Etotal =43.201 grad(E)=0.152 E(BOND)=50.379 E(ANGL)=50.413 | | E(DIHE)=15.779 E(IMPR)=6.847 E(VDW )=48.856 E(ELEC)=45.922 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=9.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-4163.029 E(kin)=14055.276 temperature=500.349 | | Etotal =-18218.305 grad(E)=34.905 E(BOND)=4404.838 E(ANGL)=3636.877 | | E(DIHE)=2586.822 E(IMPR)=339.270 E(VDW )=1069.514 E(ELEC)=-30351.704 | | E(HARM)=0.000 E(CDIH)=25.202 E(NCS )=0.000 E(NOE )=70.876 | | 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 1800 steps ----------------------- | E(kin)+E(total)=783.716 E(kin)=74.452 temperature=2.650 | | Etotal =777.666 grad(E)=0.559 E(BOND)=131.941 E(ANGL)=63.538 | | E(DIHE)=103.131 E(IMPR)=17.249 E(VDW )=207.038 E(ELEC)=445.804 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=10.197 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1110797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4737.467 E(kin)=14075.947 temperature=501.085 | | Etotal =-18813.414 grad(E)=34.298 E(BOND)=4310.011 E(ANGL)=3614.710 | | E(DIHE)=2565.641 E(IMPR)=352.585 E(VDW )=817.333 E(ELEC)=-30564.536 | | E(HARM)=0.000 E(CDIH)=19.574 E(NCS )=0.000 E(NOE )=71.268 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4804.756 E(kin)=14032.764 temperature=499.548 | | Etotal =-18837.519 grad(E)=34.393 E(BOND)=4311.510 E(ANGL)=3623.023 | | E(DIHE)=2555.563 E(IMPR)=351.020 E(VDW )=836.179 E(ELEC)=-30601.568 | | E(HARM)=0.000 E(CDIH)=19.299 E(NCS )=0.000 E(NOE )=67.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.366 E(kin)=63.779 temperature=2.270 | | Etotal =81.875 grad(E)=0.115 E(BOND)=57.472 E(ANGL)=59.567 | | E(DIHE)=13.261 E(IMPR)=8.745 E(VDW )=42.172 E(ELEC)=53.878 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=7.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-4180.373 E(kin)=14054.667 temperature=500.328 | | Etotal =-18235.040 grad(E)=34.891 E(BOND)=4402.316 E(ANGL)=3636.503 | | E(DIHE)=2585.977 E(IMPR)=339.588 E(VDW )=1063.207 E(ELEC)=-30358.457 | | E(HARM)=0.000 E(CDIH)=25.043 E(NCS )=0.000 E(NOE )=70.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=780.084 E(kin)=74.274 temperature=2.644 | | Etotal =773.747 grad(E)=0.558 E(BOND)=131.363 E(ANGL)=63.474 | | E(DIHE)=101.878 E(IMPR)=17.181 E(VDW )=207.812 E(ELEC)=441.690 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=10.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1113512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-5070.698 E(kin)=14140.236 temperature=503.374 | | Etotal =-19210.934 grad(E)=34.205 E(BOND)=4272.920 E(ANGL)=3534.725 | | E(DIHE)=2533.288 E(IMPR)=339.537 E(VDW )=909.813 E(ELEC)=-30892.790 | | E(HARM)=0.000 E(CDIH)=21.109 E(NCS )=0.000 E(NOE )=70.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4822.037 E(kin)=14088.315 temperature=501.525 | | Etotal =-18910.352 grad(E)=34.385 E(BOND)=4308.231 E(ANGL)=3616.646 | | E(DIHE)=2559.343 E(IMPR)=338.676 E(VDW )=840.023 E(ELEC)=-30665.689 | | E(HARM)=0.000 E(CDIH)=22.813 E(NCS )=0.000 E(NOE )=69.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.036 E(kin)=73.393 temperature=2.613 | | Etotal =144.936 grad(E)=0.168 E(BOND)=65.454 E(ANGL)=46.197 | | E(DIHE)=9.216 E(IMPR)=10.344 E(VDW )=57.721 E(ELEC)=160.538 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=13.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4197.259 E(kin)=14055.553 temperature=500.359 | | Etotal =-18252.812 grad(E)=34.878 E(BOND)=4399.840 E(ANGL)=3635.980 | | E(DIHE)=2585.276 E(IMPR)=339.564 E(VDW )=1057.334 E(ELEC)=-30366.542 | | E(HARM)=0.000 E(CDIH)=24.984 E(NCS )=0.000 E(NOE )=70.753 | | 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 1900 steps ----------------------- | E(kin)+E(total)=776.730 E(kin)=74.446 temperature=2.650 | | Etotal =771.471 grad(E)=0.557 E(BOND)=130.926 E(ANGL)=63.160 | | E(DIHE)=100.630 E(IMPR)=17.037 E(VDW )=208.359 E(ELEC)=439.378 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=10.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1115739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-5026.942 E(kin)=14076.495 temperature=501.105 | | Etotal =-19103.437 grad(E)=34.287 E(BOND)=4220.951 E(ANGL)=3606.237 | | E(DIHE)=2497.118 E(IMPR)=336.338 E(VDW )=983.586 E(ELEC)=-30822.361 | | E(HARM)=0.000 E(CDIH)=21.740 E(NCS )=0.000 E(NOE )=52.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5049.708 E(kin)=14039.187 temperature=499.776 | | Etotal =-19088.895 grad(E)=34.230 E(BOND)=4278.095 E(ANGL)=3603.070 | | E(DIHE)=2521.309 E(IMPR)=340.652 E(VDW )=977.919 E(ELEC)=-30896.937 | | E(HARM)=0.000 E(CDIH)=24.607 E(NCS )=0.000 E(NOE )=62.390 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.137 E(kin)=57.148 temperature=2.034 | | Etotal =69.166 grad(E)=0.180 E(BOND)=52.678 E(ANGL)=50.614 | | E(DIHE)=11.823 E(IMPR)=14.306 E(VDW )=27.342 E(ELEC)=60.314 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=3.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-4219.116 E(kin)=14055.133 temperature=500.344 | | Etotal =-18274.250 grad(E)=34.861 E(BOND)=4396.718 E(ANGL)=3635.136 | | E(DIHE)=2583.636 E(IMPR)=339.592 E(VDW )=1055.298 E(ELEC)=-30380.142 | | E(HARM)=0.000 E(CDIH)=24.974 E(NCS )=0.000 E(NOE )=70.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=778.492 E(kin)=74.098 temperature=2.638 | | Etotal =772.977 grad(E)=0.560 E(BOND)=130.934 E(ANGL)=63.084 | | E(DIHE)=99.862 E(IMPR)=16.973 E(VDW )=206.099 E(ELEC)=441.842 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=10.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1118725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-5035.065 E(kin)=14044.982 temperature=499.983 | | Etotal =-19080.048 grad(E)=34.489 E(BOND)=4253.175 E(ANGL)=3646.307 | | E(DIHE)=2508.118 E(IMPR)=321.962 E(VDW )=835.612 E(ELEC)=-30741.139 | | E(HARM)=0.000 E(CDIH)=22.927 E(NCS )=0.000 E(NOE )=72.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4977.622 E(kin)=14045.856 temperature=500.014 | | Etotal =-19023.479 grad(E)=34.306 E(BOND)=4294.487 E(ANGL)=3611.289 | | E(DIHE)=2503.184 E(IMPR)=336.160 E(VDW )=970.268 E(ELEC)=-30825.614 | | E(HARM)=0.000 E(CDIH)=24.234 E(NCS )=0.000 E(NOE )=62.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.853 E(kin)=72.370 temperature=2.576 | | Etotal =85.001 grad(E)=0.209 E(BOND)=62.650 E(ANGL)=48.584 | | E(DIHE)=10.858 E(IMPR)=8.132 E(VDW )=99.259 E(ELEC)=74.046 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=8.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-4238.079 E(kin)=14054.901 temperature=500.336 | | Etotal =-18292.980 grad(E)=34.848 E(BOND)=4394.162 E(ANGL)=3634.540 | | E(DIHE)=2581.625 E(IMPR)=339.506 E(VDW )=1053.172 E(ELEC)=-30391.279 | | E(HARM)=0.000 E(CDIH)=24.956 E(NCS )=0.000 E(NOE )=70.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=777.812 E(kin)=74.070 temperature=2.637 | | Etotal =772.282 grad(E)=0.561 E(BOND)=130.644 E(ANGL)=62.873 | | E(DIHE)=99.418 E(IMPR)=16.818 E(VDW )=204.542 E(ELEC)=441.948 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=10.255 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9424 SELRPN: 0 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : 0.02875 -0.02316 -0.01565 ang. mom. [amu A/ps] : 376203.98122-134989.49654 445257.41151 kin. ener. [Kcal/mol] : 0.90530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 22296 exclusions, 7197 interactions(1-4) and 15099 GB exclusions NBONDS: found 1120156 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)=-3059.522 E(kin)=14193.696 temperature=505.277 | | Etotal =-17253.218 grad(E)=34.096 E(BOND)=4186.531 E(ANGL)=3738.918 | | E(DIHE)=4180.197 E(IMPR)=450.747 E(VDW )=835.612 E(ELEC)=-30741.139 | | E(HARM)=0.000 E(CDIH)=22.927 E(NCS )=0.000 E(NOE )=72.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3171.838 E(kin)=14105.368 temperature=502.132 | | Etotal =-17277.205 grad(E)=34.647 E(BOND)=4350.138 E(ANGL)=3693.208 | | E(DIHE)=3971.622 E(IMPR)=423.798 E(VDW )=1026.962 E(ELEC)=-30825.696 | | E(HARM)=0.000 E(CDIH)=26.108 E(NCS )=0.000 E(NOE )=56.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3057.199 E(kin)=14060.575 temperature=500.538 | | Etotal =-17117.774 grad(E)=35.392 E(BOND)=4397.267 E(ANGL)=3788.250 | | E(DIHE)=4039.654 E(IMPR)=423.693 E(VDW )=893.542 E(ELEC)=-30761.154 | | E(HARM)=0.000 E(CDIH)=26.871 E(NCS )=0.000 E(NOE )=74.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.366 E(kin)=122.514 temperature=4.361 | | Etotal =144.501 grad(E)=0.641 E(BOND)=69.989 E(ANGL)=99.041 | | E(DIHE)=51.482 E(IMPR)=11.165 E(VDW )=58.393 E(ELEC)=50.630 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=7.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1119181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3373.266 E(kin)=14042.777 temperature=499.904 | | Etotal =-17416.042 grad(E)=35.178 E(BOND)=4360.441 E(ANGL)=3681.073 | | E(DIHE)=3971.043 E(IMPR)=412.214 E(VDW )=891.376 E(ELEC)=-30828.353 | | E(HARM)=0.000 E(CDIH)=36.639 E(NCS )=0.000 E(NOE )=59.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3294.950 E(kin)=14071.869 temperature=500.940 | | Etotal =-17366.819 grad(E)=35.246 E(BOND)=4364.895 E(ANGL)=3708.505 | | E(DIHE)=3973.750 E(IMPR)=418.175 E(VDW )=969.659 E(ELEC)=-30895.525 | | E(HARM)=0.000 E(CDIH)=25.889 E(NCS )=0.000 E(NOE )=67.833 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.979 E(kin)=114.591 temperature=4.079 | | Etotal =145.680 grad(E)=0.612 E(BOND)=72.534 E(ANGL)=89.743 | | E(DIHE)=10.009 E(IMPR)=7.937 E(VDW )=45.284 E(ELEC)=56.079 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=12.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3176.074 E(kin)=14066.222 temperature=500.739 | | Etotal =-17242.297 grad(E)=35.319 E(BOND)=4381.081 E(ANGL)=3748.378 | | E(DIHE)=4006.702 E(IMPR)=420.934 E(VDW )=931.601 E(ELEC)=-30828.339 | | E(HARM)=0.000 E(CDIH)=26.380 E(NCS )=0.000 E(NOE )=70.967 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.638 E(kin)=118.753 temperature=4.227 | | Etotal =191.200 grad(E)=0.631 E(BOND)=73.088 E(ANGL)=102.573 | | E(DIHE)=49.610 E(IMPR)=10.072 E(VDW )=64.642 E(ELEC)=85.837 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=10.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1118984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3235.626 E(kin)=13987.914 temperature=497.951 | | Etotal =-17223.540 grad(E)=35.350 E(BOND)=4364.110 E(ANGL)=3744.353 | | E(DIHE)=3957.367 E(IMPR)=455.832 E(VDW )=886.469 E(ELEC)=-30739.535 | | E(HARM)=0.000 E(CDIH)=25.427 E(NCS )=0.000 E(NOE )=82.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3269.332 E(kin)=14029.420 temperature=499.429 | | Etotal =-17298.752 grad(E)=35.210 E(BOND)=4356.795 E(ANGL)=3745.777 | | E(DIHE)=3972.611 E(IMPR)=424.345 E(VDW )=901.841 E(ELEC)=-30799.756 | | E(HARM)=0.000 E(CDIH)=27.377 E(NCS )=0.000 E(NOE )=72.256 | | 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 50 steps ----------------------- | E(kin)+E(total)=67.319 E(kin)=98.168 temperature=3.495 | | Etotal =113.971 grad(E)=0.393 E(BOND)=65.328 E(ANGL)=64.566 | | E(DIHE)=9.344 E(IMPR)=18.672 E(VDW )=20.889 E(ELEC)=53.004 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=9.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3207.160 E(kin)=14053.955 temperature=500.302 | | Etotal =-17261.115 grad(E)=35.282 E(BOND)=4372.986 E(ANGL)=3747.511 | | E(DIHE)=3995.339 E(IMPR)=422.071 E(VDW )=921.681 E(ELEC)=-30818.812 | | E(HARM)=0.000 E(CDIH)=26.712 E(NCS )=0.000 E(NOE )=71.397 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.228 E(kin)=113.643 temperature=4.046 | | Etotal =171.493 grad(E)=0.565 E(BOND)=71.518 E(ANGL)=91.680 | | E(DIHE)=43.910 E(IMPR)=13.654 E(VDW )=55.929 E(ELEC)=77.653 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=10.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1118381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3300.617 E(kin)=14030.893 temperature=499.481 | | Etotal =-17331.510 grad(E)=35.305 E(BOND)=4382.311 E(ANGL)=3650.414 | | E(DIHE)=3977.488 E(IMPR)=408.308 E(VDW )=817.140 E(ELEC)=-30664.700 | | E(HARM)=0.000 E(CDIH)=20.747 E(NCS )=0.000 E(NOE )=76.781 | | 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)=-3318.141 E(kin)=14053.721 temperature=500.294 | | Etotal =-17371.862 grad(E)=35.218 E(BOND)=4353.256 E(ANGL)=3719.873 | | E(DIHE)=3960.926 E(IMPR)=413.514 E(VDW )=817.158 E(ELEC)=-30745.123 | | E(HARM)=0.000 E(CDIH)=25.269 E(NCS )=0.000 E(NOE )=83.264 | | 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)=56.122 E(kin)=65.183 temperature=2.320 | | Etotal =76.655 grad(E)=0.197 E(BOND)=58.836 E(ANGL)=49.030 | | E(DIHE)=13.380 E(IMPR)=16.813 E(VDW )=37.642 E(ELEC)=50.825 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=9.104 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3234.905 E(kin)=14053.896 temperature=500.300 | | Etotal =-17288.802 grad(E)=35.266 E(BOND)=4368.053 E(ANGL)=3740.601 | | E(DIHE)=3986.736 E(IMPR)=419.932 E(VDW )=895.550 E(ELEC)=-30800.389 | | E(HARM)=0.000 E(CDIH)=26.352 E(NCS )=0.000 E(NOE )=74.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.212 E(kin)=103.674 temperature=3.691 | | Etotal =160.704 grad(E)=0.500 E(BOND)=69.098 E(ANGL)=83.953 | | E(DIHE)=41.387 E(IMPR)=14.974 E(VDW )=68.911 E(ELEC)=78.654 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=11.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : 0.00556 -0.00880 0.06772 ang. mom. [amu A/ps] :-307100.98164 -67149.18578 36429.11984 kin. ener. [Kcal/mol] : 2.64365 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-3938.285 E(kin)=13206.872 temperature=470.147 | | Etotal =-17145.157 grad(E)=34.904 E(BOND)=4312.565 E(ANGL)=3743.190 | | E(DIHE)=3977.488 E(IMPR)=571.632 E(VDW )=817.140 E(ELEC)=-30664.700 | | E(HARM)=0.000 E(CDIH)=20.747 E(NCS )=0.000 E(NOE )=76.781 | | 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 1116908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4491.524 E(kin)=13347.071 temperature=475.138 | | Etotal =-17838.595 grad(E)=34.366 E(BOND)=4225.290 E(ANGL)=3512.074 | | E(DIHE)=3960.421 E(IMPR)=490.548 E(VDW )=740.694 E(ELEC)=-30841.371 | | E(HARM)=0.000 E(CDIH)=13.480 E(NCS )=0.000 E(NOE )=60.269 | | 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)=-4270.671 E(kin)=13412.678 temperature=477.474 | | Etotal =-17683.348 grad(E)=34.407 E(BOND)=4217.399 E(ANGL)=3577.108 | | E(DIHE)=3947.170 E(IMPR)=514.334 E(VDW )=765.556 E(ELEC)=-30804.327 | | E(HARM)=0.000 E(CDIH)=22.494 E(NCS )=0.000 E(NOE )=76.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.747 E(kin)=79.018 temperature=2.813 | | Etotal =177.905 grad(E)=0.173 E(BOND)=61.928 E(ANGL)=61.750 | | E(DIHE)=16.534 E(IMPR)=20.262 E(VDW )=33.587 E(ELEC)=85.094 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=13.033 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1117649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4701.676 E(kin)=13434.970 temperature=478.267 | | Etotal =-18136.646 grad(E)=33.789 E(BOND)=4166.582 E(ANGL)=3477.171 | | E(DIHE)=3975.712 E(IMPR)=458.898 E(VDW )=966.419 E(ELEC)=-31274.989 | | E(HARM)=0.000 E(CDIH)=24.938 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4565.165 E(kin)=13370.127 temperature=475.959 | | Etotal =-17935.292 grad(E)=34.184 E(BOND)=4188.607 E(ANGL)=3509.713 | | E(DIHE)=3961.126 E(IMPR)=470.262 E(VDW )=882.956 E(ELEC)=-31036.723 | | E(HARM)=0.000 E(CDIH)=21.277 E(NCS )=0.000 E(NOE )=67.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.432 E(kin)=80.410 temperature=2.862 | | Etotal =100.253 grad(E)=0.288 E(BOND)=48.640 E(ANGL)=45.136 | | E(DIHE)=20.571 E(IMPR)=8.765 E(VDW )=62.433 E(ELEC)=131.786 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4417.918 E(kin)=13391.403 temperature=476.716 | | Etotal =-17809.320 grad(E)=34.296 E(BOND)=4203.003 E(ANGL)=3543.411 | | E(DIHE)=3954.148 E(IMPR)=492.298 E(VDW )=824.256 E(ELEC)=-30920.525 | | E(HARM)=0.000 E(CDIH)=21.885 E(NCS )=0.000 E(NOE )=72.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=203.664 E(kin)=82.507 temperature=2.937 | | Etotal =191.623 grad(E)=0.262 E(BOND)=57.513 E(ANGL)=63.724 | | E(DIHE)=19.924 E(IMPR)=27.005 E(VDW )=77.192 E(ELEC)=160.643 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=10.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1118565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4693.385 E(kin)=13422.130 temperature=477.810 | | Etotal =-18115.514 grad(E)=33.886 E(BOND)=4182.889 E(ANGL)=3556.465 | | E(DIHE)=3997.050 E(IMPR)=453.678 E(VDW )=944.625 E(ELEC)=-31333.869 | | E(HARM)=0.000 E(CDIH)=21.426 E(NCS )=0.000 E(NOE )=62.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4741.125 E(kin)=13342.765 temperature=474.985 | | Etotal =-18083.890 grad(E)=34.031 E(BOND)=4161.542 E(ANGL)=3510.991 | | E(DIHE)=3975.587 E(IMPR)=454.324 E(VDW )=951.514 E(ELEC)=-31230.601 | | E(HARM)=0.000 E(CDIH)=23.803 E(NCS )=0.000 E(NOE )=68.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.842 E(kin)=70.344 temperature=2.504 | | Etotal =82.710 grad(E)=0.245 E(BOND)=47.124 E(ANGL)=52.212 | | E(DIHE)=7.824 E(IMPR)=9.995 E(VDW )=33.959 E(ELEC)=51.728 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=4.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4525.653 E(kin)=13375.190 temperature=476.139 | | Etotal =-17900.843 grad(E)=34.208 E(BOND)=4189.183 E(ANGL)=3532.604 | | E(DIHE)=3961.294 E(IMPR)=479.640 E(VDW )=866.676 E(ELEC)=-31023.884 | | E(HARM)=0.000 E(CDIH)=22.525 E(NCS )=0.000 E(NOE )=71.119 | | 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 150 steps ----------------------- | E(kin)+E(total)=227.365 E(kin)=81.935 temperature=2.917 | | Etotal =208.597 grad(E)=0.285 E(BOND)=57.683 E(ANGL)=62.043 | | E(DIHE)=19.677 E(IMPR)=28.982 E(VDW )=89.194 E(ELEC)=198.651 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=9.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1118580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4773.287 E(kin)=13527.985 temperature=481.578 | | Etotal =-18301.272 grad(E)=33.607 E(BOND)=4147.231 E(ANGL)=3483.775 | | E(DIHE)=3980.446 E(IMPR)=434.467 E(VDW )=798.049 E(ELEC)=-31215.206 | | E(HARM)=0.000 E(CDIH)=17.304 E(NCS )=0.000 E(NOE )=52.663 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4710.234 E(kin)=13355.778 temperature=475.448 | | Etotal =-18066.012 grad(E)=34.050 E(BOND)=4170.790 E(ANGL)=3519.784 | | E(DIHE)=3976.806 E(IMPR)=457.453 E(VDW )=975.283 E(ELEC)=-31257.120 | | E(HARM)=0.000 E(CDIH)=23.771 E(NCS )=0.000 E(NOE )=67.220 | | 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)=24.806 E(kin)=68.289 temperature=2.431 | | Etotal =77.721 grad(E)=0.260 E(BOND)=49.061 E(ANGL)=53.805 | | E(DIHE)=23.195 E(IMPR)=8.841 E(VDW )=66.630 E(ELEC)=85.206 | | E(HARM)=0.000 E(CDIH)=7.086 E(NCS )=0.000 E(NOE )=10.314 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4571.799 E(kin)=13370.337 temperature=475.966 | | Etotal =-17942.136 grad(E)=34.168 E(BOND)=4184.584 E(ANGL)=3529.399 | | E(DIHE)=3965.172 E(IMPR)=474.093 E(VDW )=893.828 E(ELEC)=-31082.193 | | E(HARM)=0.000 E(CDIH)=22.836 E(NCS )=0.000 E(NOE )=70.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.869 E(kin)=79.193 temperature=2.819 | | Etotal =198.141 grad(E)=0.287 E(BOND)=56.220 E(ANGL)=60.346 | | E(DIHE)=21.680 E(IMPR)=27.236 E(VDW )=96.376 E(ELEC)=203.989 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=9.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.00530 0.00772 -0.01464 ang. mom. [amu A/ps] : 414208.30983 449150.49035 203349.19041 kin. ener. [Kcal/mol] : 0.17007 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-5443.839 E(kin)=12660.247 temperature=450.688 | | Etotal =-18104.086 grad(E)=33.265 E(BOND)=4079.988 E(ANGL)=3574.417 | | E(DIHE)=3980.446 E(IMPR)=608.254 E(VDW )=798.049 E(ELEC)=-31215.206 | | E(HARM)=0.000 E(CDIH)=17.304 E(NCS )=0.000 E(NOE )=52.663 | | 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 1118721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6040.222 E(kin)=12615.448 temperature=449.093 | | Etotal =-18655.670 grad(E)=32.856 E(BOND)=4067.070 E(ANGL)=3288.060 | | E(DIHE)=3942.001 E(IMPR)=527.011 E(VDW )=942.603 E(ELEC)=-31510.668 | | E(HARM)=0.000 E(CDIH)=20.273 E(NCS )=0.000 E(NOE )=67.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5768.814 E(kin)=12713.426 temperature=452.581 | | Etotal =-18482.240 grad(E)=33.118 E(BOND)=4040.483 E(ANGL)=3347.277 | | E(DIHE)=3950.809 E(IMPR)=549.538 E(VDW )=873.459 E(ELEC)=-31327.067 | | E(HARM)=0.000 E(CDIH)=20.662 E(NCS )=0.000 E(NOE )=62.599 | | 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 50 steps ----------------------- | E(kin)+E(total)=190.834 E(kin)=64.481 temperature=2.295 | | Etotal =185.805 grad(E)=0.276 E(BOND)=52.154 E(ANGL)=60.331 | | E(DIHE)=10.938 E(IMPR)=24.722 E(VDW )=35.269 E(ELEC)=135.505 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=5.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1119683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6076.838 E(kin)=12682.352 temperature=451.475 | | Etotal =-18759.190 grad(E)=32.726 E(BOND)=4014.930 E(ANGL)=3247.678 | | E(DIHE)=3932.066 E(IMPR)=496.904 E(VDW )=1010.006 E(ELEC)=-31557.181 | | E(HARM)=0.000 E(CDIH)=22.403 E(NCS )=0.000 E(NOE )=74.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6047.255 E(kin)=12645.960 temperature=450.179 | | Etotal =-18693.215 grad(E)=32.984 E(BOND)=4021.574 E(ANGL)=3279.545 | | E(DIHE)=3957.477 E(IMPR)=517.170 E(VDW )=967.791 E(ELEC)=-31535.758 | | E(HARM)=0.000 E(CDIH)=22.435 E(NCS )=0.000 E(NOE )=76.551 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.537 E(kin)=65.561 temperature=2.334 | | Etotal =70.200 grad(E)=0.318 E(BOND)=50.523 E(ANGL)=51.414 | | E(DIHE)=14.720 E(IMPR)=9.728 E(VDW )=50.417 E(ELEC)=43.747 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=6.503 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5908.034 E(kin)=12679.693 temperature=451.380 | | Etotal =-18587.727 grad(E)=33.051 E(BOND)=4031.029 E(ANGL)=3313.411 | | E(DIHE)=3954.143 E(IMPR)=533.354 E(VDW )=920.625 E(ELEC)=-31431.413 | | E(HARM)=0.000 E(CDIH)=21.548 E(NCS )=0.000 E(NOE )=69.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.327 E(kin)=73.252 temperature=2.608 | | Etotal =175.651 grad(E)=0.305 E(BOND)=52.208 E(ANGL)=65.487 | | E(DIHE)=13.390 E(IMPR)=24.796 E(VDW )=64.168 E(ELEC)=145.002 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=9.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6248.729 E(kin)=12663.258 temperature=450.795 | | Etotal =-18911.987 grad(E)=32.489 E(BOND)=3946.591 E(ANGL)=3270.736 | | E(DIHE)=3962.117 E(IMPR)=521.311 E(VDW )=940.898 E(ELEC)=-31633.816 | | E(HARM)=0.000 E(CDIH)=25.338 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6176.639 E(kin)=12661.556 temperature=450.735 | | Etotal =-18838.196 grad(E)=32.858 E(BOND)=3996.055 E(ANGL)=3260.984 | | E(DIHE)=3944.812 E(IMPR)=504.709 E(VDW )=940.864 E(ELEC)=-31576.386 | | E(HARM)=0.000 E(CDIH)=23.615 E(NCS )=0.000 E(NOE )=67.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.232 E(kin)=59.919 temperature=2.133 | | Etotal =69.379 grad(E)=0.259 E(BOND)=45.347 E(ANGL)=43.677 | | E(DIHE)=10.884 E(IMPR)=18.883 E(VDW )=52.777 E(ELEC)=45.077 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=11.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5997.569 E(kin)=12673.647 temperature=451.165 | | Etotal =-18671.217 grad(E)=32.987 E(BOND)=4019.371 E(ANGL)=3295.935 | | E(DIHE)=3951.033 E(IMPR)=523.806 E(VDW )=927.372 E(ELEC)=-31479.737 | | E(HARM)=0.000 E(CDIH)=22.237 E(NCS )=0.000 E(NOE )=68.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.822 E(kin)=69.621 temperature=2.478 | | Etotal =190.038 grad(E)=0.304 E(BOND)=52.672 E(ANGL)=64.076 | | E(DIHE)=13.355 E(IMPR)=26.666 E(VDW )=61.355 E(ELEC)=139.158 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=10.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6270.767 E(kin)=12762.465 temperature=454.327 | | Etotal =-19033.232 grad(E)=32.405 E(BOND)=3956.618 E(ANGL)=3218.279 | | E(DIHE)=3928.806 E(IMPR)=482.256 E(VDW )=1055.574 E(ELEC)=-31764.671 | | E(HARM)=0.000 E(CDIH)=18.539 E(NCS )=0.000 E(NOE )=71.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6296.907 E(kin)=12645.758 temperature=450.172 | | Etotal =-18942.665 grad(E)=32.761 E(BOND)=3985.506 E(ANGL)=3262.838 | | E(DIHE)=3944.828 E(IMPR)=500.894 E(VDW )=1013.028 E(ELEC)=-31741.046 | | E(HARM)=0.000 E(CDIH)=20.300 E(NCS )=0.000 E(NOE )=70.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.819 E(kin)=79.720 temperature=2.838 | | Etotal =92.338 grad(E)=0.272 E(BOND)=46.240 E(ANGL)=40.262 | | E(DIHE)=16.466 E(IMPR)=15.533 E(VDW )=41.387 E(ELEC)=68.324 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=9.852 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6072.404 E(kin)=12666.675 temperature=450.917 | | Etotal =-18739.079 grad(E)=32.930 E(BOND)=4010.905 E(ANGL)=3287.661 | | E(DIHE)=3949.481 E(IMPR)=518.078 E(VDW )=948.786 E(ELEC)=-31545.064 | | E(HARM)=0.000 E(CDIH)=21.753 E(NCS )=0.000 E(NOE )=69.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=221.586 E(kin)=73.280 temperature=2.609 | | Etotal =207.444 grad(E)=0.312 E(BOND)=53.201 E(ANGL)=60.745 | | E(DIHE)=14.449 E(IMPR)=26.307 E(VDW )=68.024 E(ELEC)=168.801 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=10.097 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.00228 0.01352 0.01862 ang. mom. [amu A/ps] :-349796.45057-373008.52256 -21804.89945 kin. ener. [Kcal/mol] : 0.30099 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-7032.845 E(kin)=11785.989 temperature=419.566 | | Etotal =-18818.834 grad(E)=32.136 E(BOND)=3895.374 E(ANGL)=3301.018 | | E(DIHE)=3928.806 E(IMPR)=675.158 E(VDW )=1055.574 E(ELEC)=-31764.671 | | E(HARM)=0.000 E(CDIH)=18.539 E(NCS )=0.000 E(NOE )=71.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1121997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7495.641 E(kin)=11982.801 temperature=426.572 | | Etotal =-19478.442 grad(E)=31.771 E(BOND)=3911.521 E(ANGL)=3031.209 | | E(DIHE)=3926.027 E(IMPR)=564.369 E(VDW )=1061.983 E(ELEC)=-32064.415 | | E(HARM)=0.000 E(CDIH)=16.709 E(NCS )=0.000 E(NOE )=74.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7288.099 E(kin)=11999.538 temperature=427.168 | | Etotal =-19287.636 grad(E)=31.990 E(BOND)=3901.095 E(ANGL)=3113.560 | | E(DIHE)=3928.041 E(IMPR)=574.334 E(VDW )=1030.132 E(ELEC)=-31924.322 | | E(HARM)=0.000 E(CDIH)=19.495 E(NCS )=0.000 E(NOE )=70.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=199.672 E(kin)=72.341 temperature=2.575 | | Etotal =196.153 grad(E)=0.145 E(BOND)=52.858 E(ANGL)=49.560 | | E(DIHE)=12.337 E(IMPR)=31.385 E(VDW )=36.468 E(ELEC)=129.194 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=8.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7703.928 E(kin)=11856.065 temperature=422.060 | | Etotal =-19559.993 grad(E)=31.775 E(BOND)=3955.869 E(ANGL)=3112.336 | | E(DIHE)=3942.101 E(IMPR)=513.066 E(VDW )=1217.120 E(ELEC)=-32393.462 | | E(HARM)=0.000 E(CDIH)=16.942 E(NCS )=0.000 E(NOE )=76.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7610.096 E(kin)=11961.085 temperature=425.799 | | Etotal =-19571.181 grad(E)=31.771 E(BOND)=3876.294 E(ANGL)=3100.262 | | E(DIHE)=3930.780 E(IMPR)=542.883 E(VDW )=1114.484 E(ELEC)=-32227.033 | | E(HARM)=0.000 E(CDIH)=24.290 E(NCS )=0.000 E(NOE )=66.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.527 E(kin)=64.111 temperature=2.282 | | Etotal =106.449 grad(E)=0.166 E(BOND)=55.468 E(ANGL)=45.623 | | E(DIHE)=6.136 E(IMPR)=14.949 E(VDW )=60.345 E(ELEC)=116.028 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=4.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7449.098 E(kin)=11980.311 temperature=426.483 | | Etotal =-19429.409 grad(E)=31.881 E(BOND)=3888.695 E(ANGL)=3106.911 | | E(DIHE)=3929.411 E(IMPR)=558.609 E(VDW )=1072.308 E(ELEC)=-32075.677 | | E(HARM)=0.000 E(CDIH)=21.893 E(NCS )=0.000 E(NOE )=68.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.327 E(kin)=71.003 temperature=2.528 | | Etotal =212.139 grad(E)=0.190 E(BOND)=55.580 E(ANGL)=48.094 | | E(DIHE)=9.838 E(IMPR)=29.181 E(VDW )=65.303 E(ELEC)=194.898 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=6.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1119139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7839.643 E(kin)=11928.215 temperature=424.629 | | Etotal =-19767.858 grad(E)=31.832 E(BOND)=3888.730 E(ANGL)=3125.764 | | E(DIHE)=3941.558 E(IMPR)=505.836 E(VDW )=872.583 E(ELEC)=-32186.930 | | E(HARM)=0.000 E(CDIH)=22.094 E(NCS )=0.000 E(NOE )=62.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7709.451 E(kin)=11958.584 temperature=425.710 | | Etotal =-19668.036 grad(E)=31.687 E(BOND)=3856.939 E(ANGL)=3085.361 | | E(DIHE)=3951.865 E(IMPR)=532.797 E(VDW )=1029.543 E(ELEC)=-32211.989 | | E(HARM)=0.000 E(CDIH)=21.533 E(NCS )=0.000 E(NOE )=65.916 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.708 E(kin)=49.925 temperature=1.777 | | Etotal =79.237 grad(E)=0.135 E(BOND)=40.793 E(ANGL)=35.852 | | E(DIHE)=14.098 E(IMPR)=14.282 E(VDW )=86.039 E(ELEC)=56.611 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=5.838 | | 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)=-7535.882 E(kin)=11973.069 temperature=426.225 | | Etotal =-19508.951 grad(E)=31.816 E(BOND)=3878.109 E(ANGL)=3099.728 | | E(DIHE)=3936.895 E(IMPR)=550.005 E(VDW )=1058.053 E(ELEC)=-32121.115 | | E(HARM)=0.000 E(CDIH)=21.773 E(NCS )=0.000 E(NOE )=67.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=221.986 E(kin)=65.549 temperature=2.333 | | Etotal =211.539 grad(E)=0.196 E(BOND)=53.275 E(ANGL)=45.538 | | E(DIHE)=15.583 E(IMPR)=27.996 E(VDW )=75.611 E(ELEC)=174.702 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=6.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7845.714 E(kin)=11893.818 temperature=423.404 | | Etotal =-19739.532 grad(E)=31.825 E(BOND)=3914.370 E(ANGL)=3115.919 | | E(DIHE)=3946.450 E(IMPR)=514.184 E(VDW )=1016.571 E(ELEC)=-32330.333 | | E(HARM)=0.000 E(CDIH)=30.371 E(NCS )=0.000 E(NOE )=52.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7814.171 E(kin)=11938.329 temperature=424.989 | | Etotal =-19752.500 grad(E)=31.656 E(BOND)=3856.703 E(ANGL)=3046.403 | | E(DIHE)=3947.862 E(IMPR)=517.604 E(VDW )=955.284 E(ELEC)=-32162.057 | | E(HARM)=0.000 E(CDIH)=20.352 E(NCS )=0.000 E(NOE )=65.348 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.108 E(kin)=50.491 temperature=1.797 | | Etotal =57.429 grad(E)=0.178 E(BOND)=43.037 E(ANGL)=45.869 | | E(DIHE)=13.190 E(IMPR)=7.270 E(VDW )=40.344 E(ELEC)=78.349 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=9.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7605.454 E(kin)=11964.384 temperature=425.916 | | Etotal =-19569.838 grad(E)=31.776 E(BOND)=3872.758 E(ANGL)=3086.397 | | E(DIHE)=3939.637 E(IMPR)=541.905 E(VDW )=1032.361 E(ELEC)=-32131.350 | | E(HARM)=0.000 E(CDIH)=21.418 E(NCS )=0.000 E(NOE )=67.038 | | E(COUP)=0.000 E(CARB)=0.000 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)=227.493 E(kin)=63.923 temperature=2.276 | | Etotal =213.326 grad(E)=0.204 E(BOND)=51.745 E(ANGL)=51.131 | | E(DIHE)=15.753 E(IMPR)=28.247 E(VDW )=81.700 E(ELEC)=157.288 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=7.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.00771 0.02990 0.01426 ang. mom. [amu A/ps] : -24936.32318 242794.78689 -71007.34676 kin. ener. [Kcal/mol] : 0.65138 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-8163.823 E(kin)=11348.309 temperature=403.985 | | Etotal =-19512.132 grad(E)=31.627 E(BOND)=3854.009 E(ANGL)=3198.006 | | E(DIHE)=3946.450 E(IMPR)=719.857 E(VDW )=1016.571 E(ELEC)=-32330.333 | | E(HARM)=0.000 E(CDIH)=30.371 E(NCS )=0.000 E(NOE )=52.937 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1120502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8956.596 E(kin)=11246.995 temperature=400.378 | | Etotal =-20203.591 grad(E)=31.096 E(BOND)=3755.945 E(ANGL)=2966.076 | | E(DIHE)=3938.598 E(IMPR)=551.951 E(VDW )=976.381 E(ELEC)=-32484.849 | | E(HARM)=0.000 E(CDIH)=22.815 E(NCS )=0.000 E(NOE )=69.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8703.065 E(kin)=11331.753 temperature=403.395 | | Etotal =-20034.818 grad(E)=31.240 E(BOND)=3775.791 E(ANGL)=2998.873 | | E(DIHE)=3949.632 E(IMPR)=560.636 E(VDW )=930.980 E(ELEC)=-32340.730 | | E(HARM)=0.000 E(CDIH)=19.784 E(NCS )=0.000 E(NOE )=70.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.642 E(kin)=77.792 temperature=2.769 | | Etotal =171.024 grad(E)=0.190 E(BOND)=48.260 E(ANGL)=55.782 | | E(DIHE)=18.785 E(IMPR)=42.816 E(VDW )=35.857 E(ELEC)=62.461 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=10.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1119587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9221.148 E(kin)=11291.893 temperature=401.976 | | Etotal =-20513.041 grad(E)=30.835 E(BOND)=3650.769 E(ANGL)=2929.437 | | E(DIHE)=3957.080 E(IMPR)=538.139 E(VDW )=1127.773 E(ELEC)=-32795.909 | | E(HARM)=0.000 E(CDIH)=17.753 E(NCS )=0.000 E(NOE )=61.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9133.672 E(kin)=11269.918 temperature=401.194 | | Etotal =-20403.590 grad(E)=30.932 E(BOND)=3715.563 E(ANGL)=2950.131 | | E(DIHE)=3949.641 E(IMPR)=536.520 E(VDW )=1021.493 E(ELEC)=-32658.307 | | E(HARM)=0.000 E(CDIH)=18.561 E(NCS )=0.000 E(NOE )=62.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.572 E(kin)=42.534 temperature=1.514 | | Etotal =65.386 grad(E)=0.086 E(BOND)=50.412 E(ANGL)=20.217 | | E(DIHE)=16.467 E(IMPR)=15.284 E(VDW )=52.329 E(ELEC)=95.624 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=6.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8918.368 E(kin)=11300.836 temperature=402.295 | | Etotal =-20219.204 grad(E)=31.086 E(BOND)=3745.677 E(ANGL)=2974.502 | | E(DIHE)=3949.637 E(IMPR)=548.578 E(VDW )=976.236 E(ELEC)=-32499.519 | | E(HARM)=0.000 E(CDIH)=19.172 E(NCS )=0.000 E(NOE )=66.512 | | 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 100 steps ----------------------- | E(kin)+E(total)=275.473 E(kin)=69.902 temperature=2.488 | | Etotal =225.300 grad(E)=0.213 E(BOND)=57.810 E(ANGL)=48.519 | | E(DIHE)=17.664 E(IMPR)=34.334 E(VDW )=63.719 E(ELEC)=178.147 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=9.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9463.326 E(kin)=11287.700 temperature=401.827 | | Etotal =-20751.026 grad(E)=30.804 E(BOND)=3649.483 E(ANGL)=2932.462 | | E(DIHE)=3912.063 E(IMPR)=506.829 E(VDW )=1191.489 E(ELEC)=-33042.292 | | E(HARM)=0.000 E(CDIH)=16.242 E(NCS )=0.000 E(NOE )=82.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9338.732 E(kin)=11266.830 temperature=401.084 | | Etotal =-20605.562 grad(E)=30.802 E(BOND)=3696.428 E(ANGL)=2927.432 | | E(DIHE)=3928.039 E(IMPR)=525.694 E(VDW )=1234.762 E(ELEC)=-33010.374 | | E(HARM)=0.000 E(CDIH)=22.077 E(NCS )=0.000 E(NOE )=70.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.216 E(kin)=58.070 temperature=2.067 | | Etotal =124.321 grad(E)=0.138 E(BOND)=56.256 E(ANGL)=43.843 | | E(DIHE)=12.480 E(IMPR)=15.750 E(VDW )=41.139 E(ELEC)=93.444 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=11.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9058.490 E(kin)=11289.500 temperature=401.891 | | Etotal =-20347.990 grad(E)=30.992 E(BOND)=3729.261 E(ANGL)=2958.812 | | E(DIHE)=3942.438 E(IMPR)=540.950 E(VDW )=1062.412 E(ELEC)=-32669.804 | | E(HARM)=0.000 E(CDIH)=20.141 E(NCS )=0.000 E(NOE )=67.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=306.443 E(kin)=68.107 temperature=2.425 | | Etotal =268.633 grad(E)=0.233 E(BOND)=61.822 E(ANGL)=51.986 | | E(DIHE)=19.068 E(IMPR)=31.384 E(VDW )=134.623 E(ELEC)=286.465 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=10.127 | | 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 1123446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9467.515 E(kin)=11250.350 temperature=400.498 | | Etotal =-20717.865 grad(E)=30.824 E(BOND)=3693.953 E(ANGL)=2875.833 | | E(DIHE)=3931.424 E(IMPR)=508.612 E(VDW )=1249.240 E(ELEC)=-33072.397 | | E(HARM)=0.000 E(CDIH)=28.080 E(NCS )=0.000 E(NOE )=67.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9488.902 E(kin)=11236.112 temperature=399.991 | | Etotal =-20725.014 grad(E)=30.670 E(BOND)=3687.188 E(ANGL)=2901.371 | | E(DIHE)=3932.511 E(IMPR)=508.467 E(VDW )=1240.220 E(ELEC)=-33080.596 | | E(HARM)=0.000 E(CDIH)=17.530 E(NCS )=0.000 E(NOE )=68.294 | | 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)=13.186 E(kin)=43.862 temperature=1.561 | | Etotal =45.310 grad(E)=0.199 E(BOND)=52.409 E(ANGL)=39.896 | | E(DIHE)=6.782 E(IMPR)=5.793 E(VDW )=25.629 E(ELEC)=45.880 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=6.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9166.093 E(kin)=11276.153 temperature=401.416 | | Etotal =-20442.246 grad(E)=30.911 E(BOND)=3718.743 E(ANGL)=2944.452 | | E(DIHE)=3939.956 E(IMPR)=532.829 E(VDW )=1106.864 E(ELEC)=-32772.502 | | E(HARM)=0.000 E(CDIH)=19.488 E(NCS )=0.000 E(NOE )=67.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=324.360 E(kin)=67.040 temperature=2.387 | | Etotal =285.112 grad(E)=0.265 E(BOND)=62.330 E(ANGL)=55.167 | | E(DIHE)=17.397 E(IMPR)=30.740 E(VDW )=140.302 E(ELEC)=306.127 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=9.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.00404 -0.01773 -0.01904 ang. mom. [amu A/ps] : -42749.84572-387852.76444 101027.85056 kin. ener. [Kcal/mol] : 0.39021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-9941.938 E(kin)=10554.224 temperature=375.716 | | Etotal =-20496.162 grad(E)=30.685 E(BOND)=3636.688 E(ANGL)=2951.355 | | E(DIHE)=3931.424 E(IMPR)=712.058 E(VDW )=1249.240 E(ELEC)=-33072.397 | | E(HARM)=0.000 E(CDIH)=28.080 E(NCS )=0.000 E(NOE )=67.390 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1125666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10675.831 E(kin)=10570.394 temperature=376.292 | | Etotal =-21246.226 grad(E)=29.990 E(BOND)=3556.707 E(ANGL)=2756.720 | | E(DIHE)=3936.270 E(IMPR)=521.764 E(VDW )=1193.256 E(ELEC)=-33288.217 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=66.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10395.980 E(kin)=10624.916 temperature=378.233 | | Etotal =-21020.897 grad(E)=30.085 E(BOND)=3580.898 E(ANGL)=2797.056 | | E(DIHE)=3935.121 E(IMPR)=576.268 E(VDW )=1177.163 E(ELEC)=-33176.321 | | E(HARM)=0.000 E(CDIH)=16.177 E(NCS )=0.000 E(NOE )=72.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=239.922 E(kin)=67.484 temperature=2.402 | | Etotal =212.964 grad(E)=0.253 E(BOND)=72.806 E(ANGL)=60.825 | | E(DIHE)=11.025 E(IMPR)=40.669 E(VDW )=27.876 E(ELEC)=117.871 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=9.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1125972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10879.073 E(kin)=10559.553 temperature=375.906 | | Etotal =-21438.626 grad(E)=29.782 E(BOND)=3496.774 E(ANGL)=2712.874 | | E(DIHE)=3923.679 E(IMPR)=556.997 E(VDW )=1460.743 E(ELEC)=-33674.194 | | E(HARM)=0.000 E(CDIH)=18.236 E(NCS )=0.000 E(NOE )=66.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10839.567 E(kin)=10557.825 temperature=375.845 | | Etotal =-21397.392 grad(E)=29.803 E(BOND)=3535.546 E(ANGL)=2747.438 | | E(DIHE)=3914.784 E(IMPR)=535.232 E(VDW )=1328.065 E(ELEC)=-33550.256 | | E(HARM)=0.000 E(CDIH)=18.007 E(NCS )=0.000 E(NOE )=73.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.597 E(kin)=59.613 temperature=2.122 | | Etotal =74.681 grad(E)=0.152 E(BOND)=73.199 E(ANGL)=42.942 | | E(DIHE)=13.212 E(IMPR)=21.043 E(VDW )=97.634 E(ELEC)=138.598 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=6.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10617.774 E(kin)=10591.371 temperature=377.039 | | Etotal =-21209.144 grad(E)=29.944 E(BOND)=3558.222 E(ANGL)=2772.247 | | E(DIHE)=3924.953 E(IMPR)=555.750 E(VDW )=1252.614 E(ELEC)=-33363.289 | | E(HARM)=0.000 E(CDIH)=17.092 E(NCS )=0.000 E(NOE )=73.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=283.917 E(kin)=71.967 temperature=2.562 | | Etotal =246.785 grad(E)=0.252 E(BOND)=76.443 E(ANGL)=58.201 | | E(DIHE)=15.857 E(IMPR)=38.332 E(VDW )=104.152 E(ELEC)=226.954 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=7.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1127961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10986.075 E(kin)=10571.988 temperature=376.349 | | Etotal =-21558.063 grad(E)=29.564 E(BOND)=3404.722 E(ANGL)=2832.907 | | E(DIHE)=3951.841 E(IMPR)=523.835 E(VDW )=1240.302 E(ELEC)=-33592.798 | | E(HARM)=0.000 E(CDIH)=11.415 E(NCS )=0.000 E(NOE )=69.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10953.231 E(kin)=10546.686 temperature=375.448 | | Etotal =-21499.918 grad(E)=29.701 E(BOND)=3513.547 E(ANGL)=2741.879 | | E(DIHE)=3927.301 E(IMPR)=533.597 E(VDW )=1360.035 E(ELEC)=-33654.501 | | E(HARM)=0.000 E(CDIH)=17.803 E(NCS )=0.000 E(NOE )=60.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.851 E(kin)=44.561 temperature=1.586 | | Etotal =41.526 grad(E)=0.079 E(BOND)=62.631 E(ANGL)=52.505 | | E(DIHE)=14.495 E(IMPR)=11.053 E(VDW )=81.833 E(ELEC)=103.510 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=4.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10729.593 E(kin)=10576.476 temperature=376.509 | | Etotal =-21306.069 grad(E)=29.863 E(BOND)=3543.330 E(ANGL)=2762.124 | | E(DIHE)=3925.736 E(IMPR)=548.366 E(VDW )=1288.421 E(ELEC)=-33460.360 | | E(HARM)=0.000 E(CDIH)=17.329 E(NCS )=0.000 E(NOE )=68.985 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=281.046 E(kin)=67.516 temperature=2.403 | | Etotal =244.878 grad(E)=0.240 E(BOND)=75.145 E(ANGL)=58.156 | | E(DIHE)=15.456 E(IMPR)=33.606 E(VDW )=109.673 E(ELEC)=238.235 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=9.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1131497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11131.566 E(kin)=10563.390 temperature=376.043 | | Etotal =-21694.956 grad(E)=29.589 E(BOND)=3406.188 E(ANGL)=2815.456 | | E(DIHE)=3908.190 E(IMPR)=545.474 E(VDW )=1228.828 E(ELEC)=-33659.363 | | E(HARM)=0.000 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=46.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11091.598 E(kin)=10552.307 temperature=375.648 | | Etotal =-21643.905 grad(E)=29.627 E(BOND)=3502.127 E(ANGL)=2729.073 | | E(DIHE)=3922.567 E(IMPR)=543.852 E(VDW )=1256.894 E(ELEC)=-33676.052 | | E(HARM)=0.000 E(CDIH)=17.213 E(NCS )=0.000 E(NOE )=60.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.681 E(kin)=36.660 temperature=1.305 | | Etotal =48.892 grad(E)=0.129 E(BOND)=43.408 E(ANGL)=42.429 | | E(DIHE)=16.549 E(IMPR)=18.596 E(VDW )=27.140 E(ELEC)=44.491 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=9.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10820.094 E(kin)=10570.434 temperature=376.293 | | Etotal =-21390.528 grad(E)=29.804 E(BOND)=3533.030 E(ANGL)=2753.862 | | E(DIHE)=3924.944 E(IMPR)=547.237 E(VDW )=1280.539 E(ELEC)=-33514.283 | | E(HARM)=0.000 E(CDIH)=17.300 E(NCS )=0.000 E(NOE )=66.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=290.566 E(kin)=62.164 temperature=2.213 | | Etotal =258.789 grad(E)=0.240 E(BOND)=70.884 E(ANGL)=56.493 | | E(DIHE)=15.796 E(IMPR)=30.615 E(VDW )=96.911 E(ELEC)=227.563 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=10.008 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.00785 0.01023 -0.02484 ang. mom. [amu A/ps] : 55660.72278 179034.89785 -7308.99784 kin. ener. [Kcal/mol] : 0.44119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-11534.907 E(kin)=9913.802 temperature=352.918 | | Etotal =-21448.709 grad(E)=29.560 E(BOND)=3354.861 E(ANGL)=2894.840 | | E(DIHE)=3908.190 E(IMPR)=763.664 E(VDW )=1228.828 E(ELEC)=-33659.363 | | E(HARM)=0.000 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=46.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1135028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12467.603 E(kin)=9814.795 temperature=349.394 | | Etotal =-22282.398 grad(E)=28.963 E(BOND)=3356.469 E(ANGL)=2572.610 | | E(DIHE)=3959.390 E(IMPR)=482.716 E(VDW )=1352.990 E(ELEC)=-34099.012 | | E(HARM)=0.000 E(CDIH)=20.713 E(NCS )=0.000 E(NOE )=71.727 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12086.939 E(kin)=9944.890 temperature=354.025 | | Etotal =-22031.829 grad(E)=29.158 E(BOND)=3425.070 E(ANGL)=2625.220 | | E(DIHE)=3930.592 E(IMPR)=541.253 E(VDW )=1373.483 E(ELEC)=-34013.008 | | E(HARM)=0.000 E(CDIH)=16.888 E(NCS )=0.000 E(NOE )=68.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=298.678 E(kin)=61.126 temperature=2.176 | | Etotal =265.089 grad(E)=0.241 E(BOND)=57.717 E(ANGL)=73.046 | | E(DIHE)=18.124 E(IMPR)=50.548 E(VDW )=45.910 E(ELEC)=167.058 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=11.760 | | 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 1134922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12510.350 E(kin)=9905.082 temperature=352.608 | | Etotal =-22415.431 grad(E)=28.716 E(BOND)=3277.189 E(ANGL)=2585.407 | | E(DIHE)=3905.160 E(IMPR)=517.015 E(VDW )=1262.125 E(ELEC)=-34061.858 | | E(HARM)=0.000 E(CDIH)=21.980 E(NCS )=0.000 E(NOE )=77.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12485.577 E(kin)=9837.861 temperature=350.215 | | Etotal =-22323.438 grad(E)=28.859 E(BOND)=3371.699 E(ANGL)=2558.801 | | E(DIHE)=3929.779 E(IMPR)=512.111 E(VDW )=1332.157 E(ELEC)=-34109.708 | | E(HARM)=0.000 E(CDIH)=16.207 E(NCS )=0.000 E(NOE )=65.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.551 E(kin)=44.223 temperature=1.574 | | Etotal =46.262 grad(E)=0.119 E(BOND)=58.457 E(ANGL)=34.514 | | E(DIHE)=16.250 E(IMPR)=20.927 E(VDW )=31.361 E(ELEC)=45.676 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=5.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12286.258 E(kin)=9891.375 temperature=352.120 | | Etotal =-22177.633 grad(E)=29.009 E(BOND)=3398.385 E(ANGL)=2592.010 | | E(DIHE)=3930.186 E(IMPR)=526.682 E(VDW )=1352.820 E(ELEC)=-34061.358 | | E(HARM)=0.000 E(CDIH)=16.547 E(NCS )=0.000 E(NOE )=67.095 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=290.763 E(kin)=75.563 temperature=2.690 | | Etotal =239.719 grad(E)=0.242 E(BOND)=63.924 E(ANGL)=66.078 | | E(DIHE)=17.218 E(IMPR)=41.338 E(VDW )=44.414 E(ELEC)=131.663 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=9.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1135528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12728.787 E(kin)=9875.895 temperature=351.569 | | Etotal =-22604.682 grad(E)=28.848 E(BOND)=3340.618 E(ANGL)=2530.866 | | E(DIHE)=3901.827 E(IMPR)=517.673 E(VDW )=1458.579 E(ELEC)=-34430.039 | | E(HARM)=0.000 E(CDIH)=20.901 E(NCS )=0.000 E(NOE )=54.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12574.724 E(kin)=9859.674 temperature=350.991 | | Etotal =-22434.398 grad(E)=28.806 E(BOND)=3368.623 E(ANGL)=2571.525 | | E(DIHE)=3915.906 E(IMPR)=492.145 E(VDW )=1344.470 E(ELEC)=-34220.978 | | E(HARM)=0.000 E(CDIH)=18.927 E(NCS )=0.000 E(NOE )=74.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.502 E(kin)=41.920 temperature=1.492 | | Etotal =87.792 grad(E)=0.094 E(BOND)=55.318 E(ANGL)=35.009 | | E(DIHE)=7.896 E(IMPR)=13.874 E(VDW )=68.279 E(ELEC)=109.191 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=10.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12382.413 E(kin)=9880.808 temperature=351.744 | | Etotal =-22263.222 grad(E)=28.941 E(BOND)=3388.464 E(ANGL)=2585.182 | | E(DIHE)=3925.426 E(IMPR)=515.170 E(VDW )=1350.037 E(ELEC)=-34114.565 | | E(HARM)=0.000 E(CDIH)=17.340 E(NCS )=0.000 E(NOE )=69.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=275.671 E(kin)=67.938 temperature=2.419 | | Etotal =235.648 grad(E)=0.226 E(BOND)=62.778 E(ANGL)=58.418 | | E(DIHE)=16.240 E(IMPR)=38.321 E(VDW )=53.708 E(ELEC)=145.578 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=10.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1138375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12806.783 E(kin)=9878.526 temperature=351.662 | | Etotal =-22685.309 grad(E)=28.765 E(BOND)=3288.269 E(ANGL)=2555.125 | | E(DIHE)=3910.264 E(IMPR)=517.073 E(VDW )=1476.733 E(ELEC)=-34511.299 | | E(HARM)=0.000 E(CDIH)=23.518 E(NCS )=0.000 E(NOE )=55.008 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12798.969 E(kin)=9841.269 temperature=350.336 | | Etotal =-22640.238 grad(E)=28.666 E(BOND)=3349.768 E(ANGL)=2516.879 | | E(DIHE)=3921.626 E(IMPR)=528.306 E(VDW )=1440.538 E(ELEC)=-34481.864 | | E(HARM)=0.000 E(CDIH)=18.872 E(NCS )=0.000 E(NOE )=65.636 | | 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)=30.678 E(kin)=36.246 temperature=1.290 | | Etotal =41.459 grad(E)=0.116 E(BOND)=39.511 E(ANGL)=34.280 | | E(DIHE)=14.351 E(IMPR)=9.425 E(VDW )=29.756 E(ELEC)=45.300 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=7.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12486.552 E(kin)=9870.924 temperature=351.392 | | Etotal =-22357.476 grad(E)=28.872 E(BOND)=3378.790 E(ANGL)=2568.106 | | E(DIHE)=3924.476 E(IMPR)=518.454 E(VDW )=1372.662 E(ELEC)=-34206.390 | | E(HARM)=0.000 E(CDIH)=17.723 E(NCS )=0.000 E(NOE )=68.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=299.610 E(kin)=63.901 temperature=2.275 | | Etotal =262.161 grad(E)=0.236 E(BOND)=60.223 E(ANGL)=61.058 | | E(DIHE)=15.874 E(IMPR)=33.999 E(VDW )=62.614 E(ELEC)=204.213 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=9.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.00556 -0.00784 0.00984 ang. mom. [amu A/ps] :-201381.99619-262005.00135 357029.93687 kin. ener. [Kcal/mol] : 0.10651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-13429.724 E(kin)=9025.642 temperature=321.301 | | Etotal =-22455.366 grad(E)=28.835 E(BOND)=3240.797 E(ANGL)=2625.711 | | E(DIHE)=3910.264 E(IMPR)=723.902 E(VDW )=1476.733 E(ELEC)=-34511.299 | | E(HARM)=0.000 E(CDIH)=23.518 E(NCS )=0.000 E(NOE )=55.008 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1142510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14029.399 E(kin)=9145.883 temperature=325.581 | | Etotal =-23175.281 grad(E)=28.111 E(BOND)=3209.432 E(ANGL)=2452.563 | | E(DIHE)=3922.675 E(IMPR)=497.810 E(VDW )=1433.726 E(ELEC)=-34788.855 | | E(HARM)=0.000 E(CDIH)=22.507 E(NCS )=0.000 E(NOE )=74.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13812.153 E(kin)=9206.112 temperature=327.725 | | Etotal =-23018.266 grad(E)=27.928 E(BOND)=3248.996 E(ANGL)=2438.371 | | E(DIHE)=3923.543 E(IMPR)=534.587 E(VDW )=1447.122 E(ELEC)=-34697.420 | | E(HARM)=0.000 E(CDIH)=20.107 E(NCS )=0.000 E(NOE )=66.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.890 E(kin)=69.954 temperature=2.490 | | Etotal =162.350 grad(E)=0.386 E(BOND)=53.150 E(ANGL)=48.818 | | E(DIHE)=7.347 E(IMPR)=37.575 E(VDW )=20.828 E(ELEC)=103.356 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=6.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1144273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14313.869 E(kin)=9137.555 temperature=325.285 | | Etotal =-23451.425 grad(E)=27.476 E(BOND)=3114.236 E(ANGL)=2432.294 | | E(DIHE)=3942.772 E(IMPR)=487.581 E(VDW )=1466.062 E(ELEC)=-34990.381 | | E(HARM)=0.000 E(CDIH)=15.408 E(NCS )=0.000 E(NOE )=80.604 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14190.424 E(kin)=9162.481 temperature=326.172 | | Etotal =-23352.905 grad(E)=27.638 E(BOND)=3210.210 E(ANGL)=2414.536 | | E(DIHE)=3934.255 E(IMPR)=489.669 E(VDW )=1439.638 E(ELEC)=-34935.053 | | E(HARM)=0.000 E(CDIH)=17.032 E(NCS )=0.000 E(NOE )=76.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.010 E(kin)=49.938 temperature=1.778 | | Etotal =98.464 grad(E)=0.335 E(BOND)=49.418 E(ANGL)=45.463 | | E(DIHE)=10.405 E(IMPR)=11.286 E(VDW )=13.211 E(ELEC)=86.898 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=6.199 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14001.288 E(kin)=9184.297 temperature=326.949 | | Etotal =-23185.585 grad(E)=27.783 E(BOND)=3229.603 E(ANGL)=2426.453 | | E(DIHE)=3928.899 E(IMPR)=512.128 E(VDW )=1443.380 E(ELEC)=-34816.236 | | E(HARM)=0.000 E(CDIH)=18.569 E(NCS )=0.000 E(NOE )=71.619 | | 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 100 steps ----------------------- | E(kin)+E(total)=238.584 E(kin)=64.572 temperature=2.299 | | Etotal =214.528 grad(E)=0.389 E(BOND)=54.860 E(ANGL)=48.652 | | E(DIHE)=10.479 E(IMPR)=35.694 E(VDW )=17.837 E(ELEC)=152.428 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=8.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1147875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1149722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14521.069 E(kin)=9178.757 temperature=326.752 | | Etotal =-23699.827 grad(E)=27.093 E(BOND)=3068.380 E(ANGL)=2351.975 | | E(DIHE)=3926.365 E(IMPR)=501.830 E(VDW )=1592.402 E(ELEC)=-35213.302 | | E(HARM)=0.000 E(CDIH)=15.853 E(NCS )=0.000 E(NOE )=56.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14374.512 E(kin)=9154.861 temperature=325.901 | | Etotal =-23529.373 grad(E)=27.524 E(BOND)=3196.235 E(ANGL)=2380.449 | | E(DIHE)=3938.452 E(IMPR)=488.836 E(VDW )=1571.638 E(ELEC)=-35190.104 | | E(HARM)=0.000 E(CDIH)=16.268 E(NCS )=0.000 E(NOE )=68.853 | | 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)=71.160 E(kin)=48.996 temperature=1.744 | | Etotal =95.968 grad(E)=0.206 E(BOND)=59.079 E(ANGL)=39.018 | | E(DIHE)=8.493 E(IMPR)=16.417 E(VDW )=33.639 E(ELEC)=100.420 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=5.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14125.696 E(kin)=9174.485 temperature=326.600 | | Etotal =-23300.181 grad(E)=27.697 E(BOND)=3218.481 E(ANGL)=2411.119 | | E(DIHE)=3932.083 E(IMPR)=504.364 E(VDW )=1486.133 E(ELEC)=-34940.859 | | E(HARM)=0.000 E(CDIH)=17.802 E(NCS )=0.000 E(NOE )=70.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=265.690 E(kin)=61.421 temperature=2.186 | | Etotal =244.981 grad(E)=0.361 E(BOND)=58.458 E(ANGL)=50.555 | | E(DIHE)=10.841 E(IMPR)=32.554 E(VDW )=65.153 E(ELEC)=223.411 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=7.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1153011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14563.336 E(kin)=9201.632 temperature=327.566 | | Etotal =-23764.968 grad(E)=27.285 E(BOND)=3127.663 E(ANGL)=2370.841 | | E(DIHE)=3936.989 E(IMPR)=495.412 E(VDW )=1600.112 E(ELEC)=-35369.180 | | E(HARM)=0.000 E(CDIH)=16.289 E(NCS )=0.000 E(NOE )=56.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14518.847 E(kin)=9135.964 temperature=325.228 | | Etotal =-23654.810 grad(E)=27.474 E(BOND)=3200.925 E(ANGL)=2386.952 | | E(DIHE)=3923.700 E(IMPR)=492.113 E(VDW )=1669.330 E(ELEC)=-35405.813 | | E(HARM)=0.000 E(CDIH)=18.043 E(NCS )=0.000 E(NOE )=59.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.925 E(kin)=42.508 temperature=1.513 | | Etotal =49.509 grad(E)=0.159 E(BOND)=51.011 E(ANGL)=43.286 | | E(DIHE)=11.819 E(IMPR)=12.624 E(VDW )=48.013 E(ELEC)=82.220 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=4.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14223.984 E(kin)=9164.854 temperature=326.257 | | Etotal =-23388.838 grad(E)=27.641 E(BOND)=3214.092 E(ANGL)=2405.077 | | E(DIHE)=3929.987 E(IMPR)=501.301 E(VDW )=1531.932 E(ELEC)=-35057.097 | | E(HARM)=0.000 E(CDIH)=17.862 E(NCS )=0.000 E(NOE )=68.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=286.454 E(kin)=59.660 temperature=2.124 | | Etotal =263.068 grad(E)=0.336 E(BOND)=57.195 E(ANGL)=49.948 | | E(DIHE)=11.672 E(IMPR)=29.374 E(VDW )=100.263 E(ELEC)=282.239 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=8.331 | | 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] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.00799 0.00515 0.00596 ang. mom. [amu A/ps] : -88825.78350-280340.26621-410614.34246 kin. ener. [Kcal/mol] : 0.07086 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-15039.937 E(kin)=8505.324 temperature=302.778 | | Etotal =-23545.261 grad(E)=27.431 E(BOND)=3082.348 E(ANGL)=2442.886 | | E(DIHE)=3936.989 E(IMPR)=688.388 E(VDW )=1600.112 E(ELEC)=-35369.180 | | E(HARM)=0.000 E(CDIH)=16.289 E(NCS )=0.000 E(NOE )=56.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1156664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15945.852 E(kin)=8574.850 temperature=305.253 | | Etotal =-24520.701 grad(E)=26.052 E(BOND)=2932.046 E(ANGL)=2223.104 | | E(DIHE)=3966.296 E(IMPR)=454.213 E(VDW )=1470.479 E(ELEC)=-35639.994 | | E(HARM)=0.000 E(CDIH)=18.827 E(NCS )=0.000 E(NOE )=54.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15602.826 E(kin)=8538.822 temperature=303.971 | | Etotal =-24141.648 grad(E)=26.681 E(BOND)=3081.590 E(ANGL)=2279.393 | | E(DIHE)=3951.913 E(IMPR)=505.656 E(VDW )=1592.084 E(ELEC)=-35633.184 | | E(HARM)=0.000 E(CDIH)=18.757 E(NCS )=0.000 E(NOE )=62.143 | | 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)=265.844 E(kin)=69.441 temperature=2.472 | | Etotal =226.138 grad(E)=0.312 E(BOND)=60.731 E(ANGL)=58.604 | | E(DIHE)=10.093 E(IMPR)=47.182 E(VDW )=43.729 E(ELEC)=92.254 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=5.084 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1157421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16073.225 E(kin)=8568.451 temperature=305.026 | | Etotal =-24641.676 grad(E)=25.926 E(BOND)=2931.346 E(ANGL)=2130.239 | | E(DIHE)=3952.522 E(IMPR)=502.261 E(VDW )=1724.491 E(ELEC)=-35971.326 | | E(HARM)=0.000 E(CDIH)=21.775 E(NCS )=0.000 E(NOE )=67.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15999.514 E(kin)=8442.724 temperature=300.550 | | Etotal =-24442.238 grad(E)=26.411 E(BOND)=3042.134 E(ANGL)=2229.863 | | E(DIHE)=3951.711 E(IMPR)=481.198 E(VDW )=1665.293 E(ELEC)=-35897.458 | | E(HARM)=0.000 E(CDIH)=16.001 E(NCS )=0.000 E(NOE )=69.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.956 E(kin)=49.287 temperature=1.755 | | Etotal =60.288 grad(E)=0.264 E(BOND)=47.561 E(ANGL)=43.749 | | E(DIHE)=8.433 E(IMPR)=10.714 E(VDW )=96.160 E(ELEC)=108.064 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=9.313 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15801.170 E(kin)=8490.773 temperature=302.260 | | Etotal =-24291.943 grad(E)=26.546 E(BOND)=3061.862 E(ANGL)=2254.628 | | E(DIHE)=3951.812 E(IMPR)=493.427 E(VDW )=1628.688 E(ELEC)=-35765.321 | | E(HARM)=0.000 E(CDIH)=17.379 E(NCS )=0.000 E(NOE )=65.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=273.672 E(kin)=77.035 temperature=2.742 | | Etotal =223.551 grad(E)=0.319 E(BOND)=58.003 E(ANGL)=57.337 | | E(DIHE)=9.300 E(IMPR)=36.332 E(VDW )=83.183 E(ELEC)=165.996 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=8.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1159891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16249.217 E(kin)=8489.848 temperature=302.227 | | Etotal =-24739.065 grad(E)=25.942 E(BOND)=2965.322 E(ANGL)=2203.624 | | E(DIHE)=3953.662 E(IMPR)=473.149 E(VDW )=1726.034 E(ELEC)=-36145.138 | | E(HARM)=0.000 E(CDIH)=16.280 E(NCS )=0.000 E(NOE )=68.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16156.935 E(kin)=8446.869 temperature=300.697 | | Etotal =-24603.804 grad(E)=26.296 E(BOND)=3032.675 E(ANGL)=2218.665 | | E(DIHE)=3961.851 E(IMPR)=476.928 E(VDW )=1687.890 E(ELEC)=-36065.475 | | E(HARM)=0.000 E(CDIH)=16.357 E(NCS )=0.000 E(NOE )=67.306 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.179 E(kin)=38.854 temperature=1.383 | | Etotal =59.785 grad(E)=0.248 E(BOND)=40.309 E(ANGL)=38.390 | | E(DIHE)=8.859 E(IMPR)=16.122 E(VDW )=20.947 E(ELEC)=75.547 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=2.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15919.758 E(kin)=8476.138 temperature=301.739 | | Etotal =-24395.897 grad(E)=26.463 E(BOND)=3052.133 E(ANGL)=2242.640 | | E(DIHE)=3955.158 E(IMPR)=487.927 E(VDW )=1648.422 E(ELEC)=-35865.372 | | E(HARM)=0.000 E(CDIH)=17.038 E(NCS )=0.000 E(NOE )=66.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=280.302 E(kin)=69.913 temperature=2.489 | | Etotal =236.898 grad(E)=0.319 E(BOND)=54.533 E(ANGL)=54.501 | | E(DIHE)=10.306 E(IMPR)=32.049 E(VDW )=74.418 E(ELEC)=200.731 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=6.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16243.745 E(kin)=8432.142 temperature=300.173 | | Etotal =-24675.887 grad(E)=26.435 E(BOND)=3058.317 E(ANGL)=2256.707 | | E(DIHE)=3944.437 E(IMPR)=469.790 E(VDW )=1862.499 E(ELEC)=-36351.998 | | E(HARM)=0.000 E(CDIH)=15.804 E(NCS )=0.000 E(NOE )=68.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16252.160 E(kin)=8427.619 temperature=300.012 | | Etotal =-24679.779 grad(E)=26.213 E(BOND)=3031.329 E(ANGL)=2231.706 | | E(DIHE)=3940.431 E(IMPR)=472.628 E(VDW )=1811.195 E(ELEC)=-36248.425 | | E(HARM)=0.000 E(CDIH)=13.757 E(NCS )=0.000 E(NOE )=67.601 | | 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)=22.434 E(kin)=41.532 temperature=1.478 | | Etotal =45.139 grad(E)=0.174 E(BOND)=55.245 E(ANGL)=41.997 | | E(DIHE)=9.562 E(IMPR)=14.763 E(VDW )=47.088 E(ELEC)=70.229 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=3.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16002.859 E(kin)=8464.008 temperature=301.307 | | Etotal =-24466.867 grad(E)=26.400 E(BOND)=3046.932 E(ANGL)=2239.907 | | E(DIHE)=3951.476 E(IMPR)=484.102 E(VDW )=1689.115 E(ELEC)=-35961.135 | | E(HARM)=0.000 E(CDIH)=16.218 E(NCS )=0.000 E(NOE )=66.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=282.435 E(kin)=67.368 temperature=2.398 | | Etotal =240.230 grad(E)=0.310 E(BOND)=55.448 E(ANGL)=51.876 | | E(DIHE)=11.966 E(IMPR)=29.474 E(VDW )=98.365 E(ELEC)=242.826 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=6.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.00362 -0.04423 0.03491 ang. mom. [amu A/ps] : 34703.31701 11920.29532-270967.71703 kin. ener. [Kcal/mol] : 1.79514 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-16789.417 E(kin)=7717.990 temperature=274.750 | | Etotal =-24507.406 grad(E)=26.638 E(BOND)=3014.018 E(ANGL)=2326.269 | | E(DIHE)=3944.437 E(IMPR)=613.008 E(VDW )=1862.499 E(ELEC)=-36351.998 | | E(HARM)=0.000 E(CDIH)=15.804 E(NCS )=0.000 E(NOE )=68.558 | | 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 1166440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17657.496 E(kin)=7816.263 temperature=278.249 | | Etotal =-25473.759 grad(E)=25.376 E(BOND)=2845.717 E(ANGL)=2080.817 | | E(DIHE)=3957.871 E(IMPR)=479.224 E(VDW )=1789.284 E(ELEC)=-36708.863 | | E(HARM)=0.000 E(CDIH)=19.600 E(NCS )=0.000 E(NOE )=62.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17290.605 E(kin)=7832.698 temperature=278.834 | | Etotal =-25123.303 grad(E)=25.813 E(BOND)=2927.703 E(ANGL)=2153.493 | | E(DIHE)=3966.215 E(IMPR)=489.751 E(VDW )=1811.851 E(ELEC)=-36553.382 | | E(HARM)=0.000 E(CDIH)=14.083 E(NCS )=0.000 E(NOE )=66.982 | | 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)=262.821 E(kin)=48.066 temperature=1.711 | | Etotal =236.266 grad(E)=0.276 E(BOND)=38.885 E(ANGL)=51.350 | | E(DIHE)=8.688 E(IMPR)=23.935 E(VDW )=19.539 E(ELEC)=132.523 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=7.434 | | 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 1166829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17957.858 E(kin)=7855.755 temperature=279.654 | | Etotal =-25813.613 grad(E)=24.852 E(BOND)=2847.430 E(ANGL)=2023.825 | | E(DIHE)=3964.861 E(IMPR)=435.691 E(VDW )=1903.633 E(ELEC)=-37063.115 | | E(HARM)=0.000 E(CDIH)=15.505 E(NCS )=0.000 E(NOE )=58.557 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17775.407 E(kin)=7761.893 temperature=276.313 | | Etotal =-25537.301 grad(E)=25.402 E(BOND)=2878.162 E(ANGL)=2082.111 | | E(DIHE)=3972.981 E(IMPR)=463.122 E(VDW )=1828.780 E(ELEC)=-36840.937 | | E(HARM)=0.000 E(CDIH)=14.294 E(NCS )=0.000 E(NOE )=64.186 | | 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)=78.229 E(kin)=48.095 temperature=1.712 | | Etotal =107.797 grad(E)=0.262 E(BOND)=35.527 E(ANGL)=40.229 | | E(DIHE)=6.679 E(IMPR)=16.275 E(VDW )=46.043 E(ELEC)=103.467 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=4.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17533.006 E(kin)=7797.296 temperature=277.573 | | Etotal =-25330.302 grad(E)=25.608 E(BOND)=2902.933 E(ANGL)=2117.802 | | E(DIHE)=3969.598 E(IMPR)=476.437 E(VDW )=1820.315 E(ELEC)=-36697.159 | | E(HARM)=0.000 E(CDIH)=14.189 E(NCS )=0.000 E(NOE )=65.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=310.412 E(kin)=59.708 temperature=2.126 | | Etotal =276.712 grad(E)=0.339 E(BOND)=44.729 E(ANGL)=58.322 | | E(DIHE)=8.455 E(IMPR)=24.416 E(VDW )=36.366 E(ELEC)=186.563 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=6.265 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1169643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17985.815 E(kin)=7831.010 temperature=278.774 | | Etotal =-25816.826 grad(E)=24.870 E(BOND)=2833.940 E(ANGL)=1993.095 | | E(DIHE)=3954.577 E(IMPR)=425.074 E(VDW )=1906.948 E(ELEC)=-37007.580 | | E(HARM)=0.000 E(CDIH)=13.462 E(NCS )=0.000 E(NOE )=63.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17967.834 E(kin)=7728.251 temperature=275.116 | | Etotal =-25696.085 grad(E)=25.222 E(BOND)=2874.163 E(ANGL)=2057.851 | | E(DIHE)=3961.189 E(IMPR)=446.969 E(VDW )=1960.882 E(ELEC)=-37079.018 | | E(HARM)=0.000 E(CDIH)=16.558 E(NCS )=0.000 E(NOE )=65.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.448 E(kin)=59.166 temperature=2.106 | | Etotal =72.355 grad(E)=0.233 E(BOND)=29.051 E(ANGL)=39.820 | | E(DIHE)=11.013 E(IMPR)=12.601 E(VDW )=39.180 E(ELEC)=56.822 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=3.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17677.949 E(kin)=7774.281 temperature=276.754 | | Etotal =-25452.229 grad(E)=25.479 E(BOND)=2893.343 E(ANGL)=2097.819 | | E(DIHE)=3966.795 E(IMPR)=466.614 E(VDW )=1867.171 E(ELEC)=-36824.446 | | E(HARM)=0.000 E(CDIH)=14.979 E(NCS )=0.000 E(NOE )=65.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=327.115 E(kin)=67.845 temperature=2.415 | | Etotal =287.270 grad(E)=0.357 E(BOND)=42.415 E(ANGL)=59.957 | | E(DIHE)=10.188 E(IMPR)=25.364 E(VDW )=76.054 E(ELEC)=238.083 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=5.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1173383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17942.879 E(kin)=7740.219 temperature=275.542 | | Etotal =-25683.097 grad(E)=25.463 E(BOND)=2908.298 E(ANGL)=2078.374 | | E(DIHE)=3949.321 E(IMPR)=452.874 E(VDW )=1946.140 E(ELEC)=-37101.268 | | E(HARM)=0.000 E(CDIH)=11.877 E(NCS )=0.000 E(NOE )=71.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17994.837 E(kin)=7719.550 temperature=274.806 | | Etotal =-25714.387 grad(E)=25.202 E(BOND)=2851.189 E(ANGL)=2057.213 | | E(DIHE)=3957.441 E(IMPR)=456.572 E(VDW )=1924.314 E(ELEC)=-37035.375 | | E(HARM)=0.000 E(CDIH)=15.824 E(NCS )=0.000 E(NOE )=58.434 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.061 E(kin)=40.677 temperature=1.448 | | Etotal =55.007 grad(E)=0.214 E(BOND)=29.414 E(ANGL)=33.134 | | E(DIHE)=8.635 E(IMPR)=13.667 E(VDW )=62.439 E(ELEC)=48.907 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=3.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17757.171 E(kin)=7760.598 temperature=276.267 | | Etotal =-25517.769 grad(E)=25.410 E(BOND)=2882.804 E(ANGL)=2087.667 | | E(DIHE)=3964.456 E(IMPR)=464.104 E(VDW )=1881.457 E(ELEC)=-36877.178 | | E(HARM)=0.000 E(CDIH)=15.190 E(NCS )=0.000 E(NOE )=63.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=315.288 E(kin)=66.539 temperature=2.369 | | Etotal =274.838 grad(E)=0.349 E(BOND)=43.575 E(ANGL)=57.269 | | E(DIHE)=10.625 E(IMPR)=23.412 E(VDW )=76.974 E(ELEC)=226.832 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=5.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.02496 -0.02333 -0.02324 ang. mom. [amu A/ps] : 5811.18866-224643.74872 21710.26490 kin. ener. [Kcal/mol] : 0.96117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-18453.115 E(kin)=7068.918 temperature=251.644 | | Etotal =-25522.033 grad(E)=25.808 E(BOND)=2867.868 E(ANGL)=2144.449 | | E(DIHE)=3949.321 E(IMPR)=588.294 E(VDW )=1946.140 E(ELEC)=-37101.268 | | E(HARM)=0.000 E(CDIH)=11.877 E(NCS )=0.000 E(NOE )=71.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19321.603 E(kin)=7084.000 temperature=252.181 | | Etotal =-26405.602 grad(E)=24.513 E(BOND)=2776.897 E(ANGL)=1865.120 | | E(DIHE)=3947.462 E(IMPR)=440.232 E(VDW )=1811.512 E(ELEC)=-37342.996 | | E(HARM)=0.000 E(CDIH)=20.824 E(NCS )=0.000 E(NOE )=75.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19009.576 E(kin)=7128.367 temperature=253.760 | | Etotal =-26137.943 grad(E)=25.003 E(BOND)=2769.470 E(ANGL)=1969.560 | | E(DIHE)=3954.086 E(IMPR)=455.748 E(VDW )=1815.223 E(ELEC)=-37184.537 | | E(HARM)=0.000 E(CDIH)=14.868 E(NCS )=0.000 E(NOE )=67.638 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=259.379 E(kin)=64.639 temperature=2.301 | | Etotal =208.711 grad(E)=0.261 E(BOND)=56.767 E(ANGL)=56.959 | | E(DIHE)=8.696 E(IMPR)=26.827 E(VDW )=75.733 E(ELEC)=61.922 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=5.587 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1177232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19553.692 E(kin)=7007.658 temperature=249.463 | | Etotal =-26561.350 grad(E)=24.379 E(BOND)=2803.172 E(ANGL)=1886.624 | | E(DIHE)=3950.599 E(IMPR)=417.691 E(VDW )=2088.557 E(ELEC)=-37781.177 | | E(HARM)=0.000 E(CDIH)=13.294 E(NCS )=0.000 E(NOE )=59.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19463.325 E(kin)=7049.061 temperature=250.937 | | Etotal =-26512.386 grad(E)=24.610 E(BOND)=2734.766 E(ANGL)=1906.873 | | E(DIHE)=3952.522 E(IMPR)=439.220 E(VDW )=1990.004 E(ELEC)=-37614.638 | | E(HARM)=0.000 E(CDIH)=15.605 E(NCS )=0.000 E(NOE )=63.260 | | 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 50 steps ----------------------- | E(kin)+E(total)=74.559 E(kin)=33.476 temperature=1.192 | | Etotal =70.330 grad(E)=0.178 E(BOND)=46.305 E(ANGL)=35.576 | | E(DIHE)=11.292 E(IMPR)=10.906 E(VDW )=111.118 E(ELEC)=153.762 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=3.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19236.450 E(kin)=7088.714 temperature=252.349 | | Etotal =-26325.164 grad(E)=24.807 E(BOND)=2752.118 E(ANGL)=1938.217 | | E(DIHE)=3953.304 E(IMPR)=447.484 E(VDW )=1902.614 E(ELEC)=-37399.587 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=65.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=296.463 E(kin)=64.975 temperature=2.313 | | Etotal =243.526 grad(E)=0.298 E(BOND)=54.630 E(ANGL)=56.899 | | E(DIHE)=10.108 E(IMPR)=22.082 E(VDW )=129.145 E(ELEC)=244.919 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=5.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19681.884 E(kin)=7022.944 temperature=250.008 | | Etotal =-26704.828 grad(E)=24.303 E(BOND)=2791.682 E(ANGL)=1837.223 | | E(DIHE)=3954.128 E(IMPR)=445.495 E(VDW )=2157.898 E(ELEC)=-37965.197 | | E(HARM)=0.000 E(CDIH)=11.279 E(NCS )=0.000 E(NOE )=62.664 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19596.731 E(kin)=7039.252 temperature=250.588 | | Etotal =-26635.983 grad(E)=24.459 E(BOND)=2722.123 E(ANGL)=1901.252 | | E(DIHE)=3952.864 E(IMPR)=424.221 E(VDW )=2063.113 E(ELEC)=-37778.789 | | E(HARM)=0.000 E(CDIH)=14.576 E(NCS )=0.000 E(NOE )=64.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.110 E(kin)=34.951 temperature=1.244 | | Etotal =57.712 grad(E)=0.167 E(BOND)=44.056 E(ANGL)=39.156 | | E(DIHE)=6.453 E(IMPR)=15.524 E(VDW )=34.623 E(ELEC)=65.257 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=7.727 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19356.544 E(kin)=7072.227 temperature=251.762 | | Etotal =-26428.771 grad(E)=24.691 E(BOND)=2742.120 E(ANGL)=1925.895 | | E(DIHE)=3953.157 E(IMPR)=439.730 E(VDW )=1956.113 E(ELEC)=-37525.988 | | E(HARM)=0.000 E(CDIH)=15.017 E(NCS )=0.000 E(NOE )=65.185 | | 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 150 steps ----------------------- | E(kin)+E(total)=296.746 E(kin)=61.363 temperature=2.184 | | Etotal =249.230 grad(E)=0.309 E(BOND)=53.259 E(ANGL)=54.525 | | E(DIHE)=9.058 E(IMPR)=22.927 E(VDW )=131.313 E(ELEC)=270.858 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19708.539 E(kin)=7093.878 temperature=252.533 | | Etotal =-26802.417 grad(E)=24.340 E(BOND)=2756.887 E(ANGL)=1892.698 | | E(DIHE)=3953.046 E(IMPR)=409.352 E(VDW )=2088.661 E(ELEC)=-37980.961 | | E(HARM)=0.000 E(CDIH)=15.192 E(NCS )=0.000 E(NOE )=62.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19664.602 E(kin)=7028.600 temperature=250.209 | | Etotal =-26693.202 grad(E)=24.415 E(BOND)=2719.611 E(ANGL)=1883.032 | | E(DIHE)=3953.852 E(IMPR)=432.118 E(VDW )=2164.809 E(ELEC)=-37923.828 | | E(HARM)=0.000 E(CDIH)=15.187 E(NCS )=0.000 E(NOE )=62.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.921 E(kin)=39.358 temperature=1.401 | | Etotal =45.535 grad(E)=0.159 E(BOND)=37.669 E(ANGL)=29.635 | | E(DIHE)=7.357 E(IMPR)=13.646 E(VDW )=27.267 E(ELEC)=39.711 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=4.674 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19433.558 E(kin)=7061.320 temperature=251.374 | | Etotal =-26494.879 grad(E)=24.622 E(BOND)=2736.493 E(ANGL)=1915.179 | | E(DIHE)=3953.331 E(IMPR)=437.827 E(VDW )=2008.287 E(ELEC)=-37625.448 | | E(HARM)=0.000 E(CDIH)=15.059 E(NCS )=0.000 E(NOE )=64.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=289.701 E(kin)=59.734 temperature=2.126 | | Etotal =245.389 grad(E)=0.303 E(BOND)=50.765 E(ANGL)=52.856 | | E(DIHE)=8.669 E(IMPR)=21.252 E(VDW )=145.892 E(ELEC)=291.709 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=5.976 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.02599 0.00827 0.00550 ang. mom. [amu A/ps] :-351623.62993 155071.79884-565195.08755 kin. ener. [Kcal/mol] : 0.43596 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-20303.862 E(kin)=6353.631 temperature=226.181 | | Etotal =-26657.493 grad(E)=24.872 E(BOND)=2721.278 E(ANGL)=1953.444 | | E(DIHE)=3953.046 E(IMPR)=529.139 E(VDW )=2088.661 E(ELEC)=-37980.961 | | E(HARM)=0.000 E(CDIH)=15.192 E(NCS )=0.000 E(NOE )=62.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21026.584 E(kin)=6377.018 temperature=227.013 | | Etotal =-27403.602 grad(E)=23.600 E(BOND)=2582.088 E(ANGL)=1745.595 | | E(DIHE)=3949.149 E(IMPR)=405.728 E(VDW )=2111.818 E(ELEC)=-38275.208 | | E(HARM)=0.000 E(CDIH)=15.894 E(NCS )=0.000 E(NOE )=61.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20751.564 E(kin)=6408.463 temperature=228.133 | | Etotal =-27160.027 grad(E)=23.932 E(BOND)=2588.367 E(ANGL)=1804.644 | | E(DIHE)=3950.960 E(IMPR)=423.533 E(VDW )=2038.661 E(ELEC)=-38047.065 | | E(HARM)=0.000 E(CDIH)=14.918 E(NCS )=0.000 E(NOE )=65.956 | | 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)=211.308 E(kin)=48.213 temperature=1.716 | | Etotal =177.488 grad(E)=0.245 E(BOND)=55.533 E(ANGL)=37.838 | | E(DIHE)=8.738 E(IMPR)=20.051 E(VDW )=33.916 E(ELEC)=126.116 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=4.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1187594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21227.255 E(kin)=6326.464 temperature=225.214 | | Etotal =-27553.719 grad(E)=23.612 E(BOND)=2595.862 E(ANGL)=1757.445 | | E(DIHE)=3950.287 E(IMPR)=412.697 E(VDW )=2142.361 E(ELEC)=-38488.738 | | E(HARM)=0.000 E(CDIH)=12.561 E(NCS )=0.000 E(NOE )=63.807 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21154.714 E(kin)=6344.000 temperature=225.838 | | Etotal =-27498.714 grad(E)=23.560 E(BOND)=2557.350 E(ANGL)=1753.009 | | E(DIHE)=3941.934 E(IMPR)=407.374 E(VDW )=2136.088 E(ELEC)=-38374.674 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=66.621 | | 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)=54.783 E(kin)=28.861 temperature=1.027 | | Etotal =50.890 grad(E)=0.116 E(BOND)=50.557 E(ANGL)=19.060 | | E(DIHE)=8.214 E(IMPR)=11.797 E(VDW )=17.378 E(ELEC)=74.430 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=4.833 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20953.139 E(kin)=6376.232 temperature=226.985 | | Etotal =-27329.371 grad(E)=23.746 E(BOND)=2572.858 E(ANGL)=1778.827 | | E(DIHE)=3946.447 E(IMPR)=415.453 E(VDW )=2087.374 E(ELEC)=-38210.869 | | E(HARM)=0.000 E(CDIH)=14.251 E(NCS )=0.000 E(NOE )=66.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=253.887 E(kin)=51.163 temperature=1.821 | | Etotal =213.830 grad(E)=0.267 E(BOND)=55.321 E(ANGL)=39.548 | | E(DIHE)=9.606 E(IMPR)=18.327 E(VDW )=55.670 E(ELEC)=193.790 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1189448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21299.512 E(kin)=6326.432 temperature=225.213 | | Etotal =-27625.945 grad(E)=23.347 E(BOND)=2517.347 E(ANGL)=1726.774 | | E(DIHE)=3962.965 E(IMPR)=381.506 E(VDW )=2152.077 E(ELEC)=-38445.760 | | E(HARM)=0.000 E(CDIH)=9.089 E(NCS )=0.000 E(NOE )=70.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21261.531 E(kin)=6328.794 temperature=225.297 | | Etotal =-27590.326 grad(E)=23.457 E(BOND)=2548.912 E(ANGL)=1730.285 | | E(DIHE)=3956.734 E(IMPR)=397.929 E(VDW )=2214.769 E(ELEC)=-38517.788 | | E(HARM)=0.000 E(CDIH)=12.837 E(NCS )=0.000 E(NOE )=65.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.481 E(kin)=28.746 temperature=1.023 | | Etotal =39.428 grad(E)=0.098 E(BOND)=42.684 E(ANGL)=19.371 | | E(DIHE)=7.229 E(IMPR)=8.459 E(VDW )=43.027 E(ELEC)=54.660 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=3.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21055.936 E(kin)=6360.419 temperature=226.423 | | Etotal =-27416.356 grad(E)=23.650 E(BOND)=2564.876 E(ANGL)=1762.646 | | E(DIHE)=3949.876 E(IMPR)=409.612 E(VDW )=2129.839 E(ELEC)=-38313.175 | | E(HARM)=0.000 E(CDIH)=13.780 E(NCS )=0.000 E(NOE )=66.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=253.765 E(kin)=50.205 temperature=1.787 | | Etotal =214.786 grad(E)=0.264 E(BOND)=52.679 E(ANGL)=41.126 | | E(DIHE)=10.122 E(IMPR)=17.777 E(VDW )=79.308 E(ELEC)=216.715 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=4.280 | | 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 1192883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21387.807 E(kin)=6320.080 temperature=224.986 | | Etotal =-27707.887 grad(E)=23.508 E(BOND)=2531.032 E(ANGL)=1753.081 | | E(DIHE)=3962.388 E(IMPR)=382.156 E(VDW )=2166.825 E(ELEC)=-38571.168 | | E(HARM)=0.000 E(CDIH)=9.305 E(NCS )=0.000 E(NOE )=58.494 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21350.579 E(kin)=6332.275 temperature=225.421 | | Etotal =-27682.854 grad(E)=23.382 E(BOND)=2540.454 E(ANGL)=1737.168 | | E(DIHE)=3965.242 E(IMPR)=387.740 E(VDW )=2162.558 E(ELEC)=-38547.650 | | E(HARM)=0.000 E(CDIH)=12.383 E(NCS )=0.000 E(NOE )=59.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.104 E(kin)=26.596 temperature=0.947 | | Etotal =41.262 grad(E)=0.123 E(BOND)=42.923 E(ANGL)=23.036 | | E(DIHE)=6.412 E(IMPR)=9.954 E(VDW )=16.965 E(ELEC)=52.446 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=4.920 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21129.597 E(kin)=6353.383 temperature=226.172 | | Etotal =-27482.980 grad(E)=23.583 E(BOND)=2558.770 E(ANGL)=1756.276 | | E(DIHE)=3953.717 E(IMPR)=404.144 E(VDW )=2138.019 E(ELEC)=-38371.794 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=64.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=254.722 E(kin)=47.072 temperature=1.676 | | Etotal =219.868 grad(E)=0.263 E(BOND)=51.514 E(ANGL)=39.025 | | E(DIHE)=11.463 E(IMPR)=18.748 E(VDW )=70.640 E(ELEC)=214.989 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=5.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : 0.00980 -0.02340 0.02299 ang. mom. [amu A/ps] :-167356.52192 27245.77038-239566.71197 kin. ener. [Kcal/mol] : 0.66000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-22037.354 E(kin)=5618.307 temperature=200.004 | | Etotal =-27655.662 grad(E)=23.622 E(BOND)=2497.131 E(ANGL)=1810.014 | | E(DIHE)=3962.388 E(IMPR)=411.349 E(VDW )=2166.825 E(ELEC)=-38571.168 | | E(HARM)=0.000 E(CDIH)=9.305 E(NCS )=0.000 E(NOE )=58.494 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1196593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22782.870 E(kin)=5652.513 temperature=201.222 | | Etotal =-28435.384 grad(E)=22.548 E(BOND)=2406.414 E(ANGL)=1589.675 | | E(DIHE)=3971.131 E(IMPR)=339.732 E(VDW )=2267.914 E(ELEC)=-39080.767 | | E(HARM)=0.000 E(CDIH)=11.358 E(NCS )=0.000 E(NOE )=59.159 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22498.178 E(kin)=5709.681 temperature=203.257 | | Etotal =-28207.859 grad(E)=22.717 E(BOND)=2454.485 E(ANGL)=1618.308 | | E(DIHE)=3962.602 E(IMPR)=365.505 E(VDW )=2157.100 E(ELEC)=-38838.833 | | E(HARM)=0.000 E(CDIH)=11.334 E(NCS )=0.000 E(NOE )=61.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=232.173 E(kin)=48.661 temperature=1.732 | | Etotal =197.082 grad(E)=0.264 E(BOND)=34.215 E(ANGL)=40.200 | | E(DIHE)=5.671 E(IMPR)=18.225 E(VDW )=44.427 E(ELEC)=149.202 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=5.689 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1198002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22956.027 E(kin)=5593.534 temperature=199.122 | | Etotal =-28549.562 grad(E)=22.312 E(BOND)=2477.413 E(ANGL)=1556.240 | | E(DIHE)=3949.483 E(IMPR)=343.451 E(VDW )=2401.158 E(ELEC)=-39343.630 | | E(HARM)=0.000 E(CDIH)=13.596 E(NCS )=0.000 E(NOE )=52.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22904.693 E(kin)=5637.445 temperature=200.686 | | Etotal =-28542.137 grad(E)=22.309 E(BOND)=2427.459 E(ANGL)=1567.800 | | E(DIHE)=3960.247 E(IMPR)=353.835 E(VDW )=2320.633 E(ELEC)=-39238.155 | | E(HARM)=0.000 E(CDIH)=12.910 E(NCS )=0.000 E(NOE )=53.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.806 E(kin)=27.296 temperature=0.972 | | Etotal =48.250 grad(E)=0.157 E(BOND)=29.859 E(ANGL)=18.509 | | E(DIHE)=5.265 E(IMPR)=10.543 E(VDW )=59.259 E(ELEC)=90.298 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=3.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22701.436 E(kin)=5673.563 temperature=201.971 | | Etotal =-28374.998 grad(E)=22.513 E(BOND)=2440.972 E(ANGL)=1593.054 | | E(DIHE)=3961.424 E(IMPR)=359.670 E(VDW )=2238.866 E(ELEC)=-39038.494 | | E(HARM)=0.000 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=57.387 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=264.135 E(kin)=53.488 temperature=1.904 | | Etotal =220.273 grad(E)=0.298 E(BOND)=34.838 E(ANGL)=40.213 | | E(DIHE)=5.597 E(IMPR)=15.990 E(VDW )=97.100 E(ELEC)=234.674 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=6.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1200646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23064.754 E(kin)=5635.952 temperature=200.632 | | Etotal =-28700.706 grad(E)=21.967 E(BOND)=2413.755 E(ANGL)=1557.322 | | E(DIHE)=3932.341 E(IMPR)=335.322 E(VDW )=2404.778 E(ELEC)=-39415.362 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=60.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23029.677 E(kin)=5632.078 temperature=200.495 | | Etotal =-28661.755 grad(E)=22.152 E(BOND)=2413.943 E(ANGL)=1551.915 | | E(DIHE)=3929.837 E(IMPR)=350.956 E(VDW )=2358.416 E(ELEC)=-39338.862 | | E(HARM)=0.000 E(CDIH)=12.516 E(NCS )=0.000 E(NOE )=59.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.690 E(kin)=29.633 temperature=1.055 | | Etotal =47.783 grad(E)=0.090 E(BOND)=39.148 E(ANGL)=16.050 | | E(DIHE)=7.238 E(IMPR)=12.259 E(VDW )=19.054 E(ELEC)=37.800 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22810.850 E(kin)=5659.734 temperature=201.479 | | Etotal =-28470.584 grad(E)=22.393 E(BOND)=2431.962 E(ANGL)=1579.341 | | E(DIHE)=3950.895 E(IMPR)=356.765 E(VDW )=2278.716 E(ELEC)=-39138.617 | | E(HARM)=0.000 E(CDIH)=12.253 E(NCS )=0.000 E(NOE )=58.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=266.857 E(kin)=50.818 temperature=1.809 | | Etotal =226.674 grad(E)=0.301 E(BOND)=38.501 E(ANGL)=39.243 | | E(DIHE)=16.127 E(IMPR)=15.409 E(VDW )=97.891 E(ELEC)=239.249 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=6.070 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1204490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23111.179 E(kin)=5625.448 temperature=200.259 | | Etotal =-28736.628 grad(E)=22.099 E(BOND)=2463.058 E(ANGL)=1568.082 | | E(DIHE)=3941.474 E(IMPR)=346.044 E(VDW )=2345.161 E(ELEC)=-39463.629 | | E(HARM)=0.000 E(CDIH)=16.389 E(NCS )=0.000 E(NOE )=46.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23069.010 E(kin)=5624.444 temperature=200.223 | | Etotal =-28693.455 grad(E)=22.107 E(BOND)=2411.921 E(ANGL)=1561.838 | | E(DIHE)=3935.461 E(IMPR)=348.601 E(VDW )=2392.514 E(ELEC)=-39415.550 | | E(HARM)=0.000 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=58.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.139 E(kin)=26.505 temperature=0.944 | | Etotal =33.421 grad(E)=0.104 E(BOND)=36.097 E(ANGL)=20.522 | | E(DIHE)=5.250 E(IMPR)=12.501 E(VDW )=32.213 E(ELEC)=43.940 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=4.492 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-22875.390 E(kin)=5650.912 temperature=201.165 | | Etotal =-28526.302 grad(E)=22.321 E(BOND)=2426.952 E(ANGL)=1574.965 | | E(DIHE)=3947.037 E(IMPR)=354.724 E(VDW )=2307.166 E(ELEC)=-39207.850 | | E(HARM)=0.000 E(CDIH)=12.560 E(NCS )=0.000 E(NOE )=58.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=256.864 E(kin)=48.436 temperature=1.724 | | Etotal =219.382 grad(E)=0.293 E(BOND)=38.895 E(ANGL)=36.301 | | E(DIHE)=15.704 E(IMPR)=15.154 E(VDW )=99.371 E(ELEC)=240.401 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=5.717 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.00854 0.00578 0.00597 ang. mom. [amu A/ps] : 154943.04186 106921.10412 352386.86121 kin. ener. [Kcal/mol] : 0.07998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-23781.248 E(kin)=4919.103 temperature=175.114 | | Etotal =-28700.351 grad(E)=22.172 E(BOND)=2430.931 E(ANGL)=1622.401 | | E(DIHE)=3941.474 E(IMPR)=360.129 E(VDW )=2345.161 E(ELEC)=-39463.629 | | E(HARM)=0.000 E(CDIH)=16.389 E(NCS )=0.000 E(NOE )=46.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1208137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24509.495 E(kin)=4969.813 temperature=176.919 | | Etotal =-29479.308 grad(E)=20.890 E(BOND)=2338.910 E(ANGL)=1448.197 | | E(DIHE)=3933.008 E(IMPR)=320.997 E(VDW )=2374.907 E(ELEC)=-39967.955 | | E(HARM)=0.000 E(CDIH)=10.928 E(NCS )=0.000 E(NOE )=61.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24227.493 E(kin)=5005.357 temperature=178.184 | | Etotal =-29232.850 grad(E)=21.269 E(BOND)=2304.534 E(ANGL)=1456.909 | | E(DIHE)=3928.753 E(IMPR)=341.791 E(VDW )=2335.550 E(ELEC)=-39663.825 | | E(HARM)=0.000 E(CDIH)=13.148 E(NCS )=0.000 E(NOE )=50.290 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.751 E(kin)=50.717 temperature=1.805 | | Etotal =199.786 grad(E)=0.310 E(BOND)=50.756 E(ANGL)=46.733 | | E(DIHE)=4.279 E(IMPR)=11.918 E(VDW )=25.604 E(ELEC)=130.927 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=4.160 | | 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 1207828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24725.456 E(kin)=4939.374 temperature=175.835 | | Etotal =-29664.830 grad(E)=20.669 E(BOND)=2332.645 E(ANGL)=1366.137 | | E(DIHE)=3938.833 E(IMPR)=323.009 E(VDW )=2485.627 E(ELEC)=-40174.624 | | E(HARM)=0.000 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=53.549 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-24624.059 E(kin)=4941.669 temperature=175.917 | | Etotal =-29565.729 grad(E)=20.850 E(BOND)=2270.615 E(ANGL)=1399.182 | | E(DIHE)=3935.227 E(IMPR)=328.903 E(VDW )=2430.699 E(ELEC)=-40001.587 | | E(HARM)=0.000 E(CDIH)=12.374 E(NCS )=0.000 E(NOE )=58.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.108 E(kin)=30.662 temperature=1.092 | | Etotal =57.106 grad(E)=0.152 E(BOND)=51.603 E(ANGL)=23.675 | | E(DIHE)=5.127 E(IMPR)=6.851 E(VDW )=23.958 E(ELEC)=78.190 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=2.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24425.776 E(kin)=4973.513 temperature=177.050 | | Etotal =-29399.289 grad(E)=21.059 E(BOND)=2287.575 E(ANGL)=1428.045 | | E(DIHE)=3931.990 E(IMPR)=335.347 E(VDW )=2383.124 E(ELEC)=-39832.706 | | E(HARM)=0.000 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=54.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=259.317 E(kin)=52.633 temperature=1.874 | | Etotal =222.013 grad(E)=0.322 E(BOND)=53.918 E(ANGL)=46.961 | | E(DIHE)=5.725 E(IMPR)=11.663 E(VDW )=53.648 E(ELEC)=200.371 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=5.507 | | 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 1208913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24791.126 E(kin)=4924.446 temperature=175.304 | | Etotal =-29715.571 grad(E)=20.634 E(BOND)=2261.742 E(ANGL)=1362.171 | | E(DIHE)=3952.927 E(IMPR)=338.577 E(VDW )=2574.217 E(ELEC)=-40271.199 | | E(HARM)=0.000 E(CDIH)=9.709 E(NCS )=0.000 E(NOE )=56.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24762.342 E(kin)=4923.659 temperature=175.276 | | Etotal =-29686.000 grad(E)=20.704 E(BOND)=2269.380 E(ANGL)=1382.551 | | E(DIHE)=3941.974 E(IMPR)=327.734 E(VDW )=2585.787 E(ELEC)=-40257.888 | | E(HARM)=0.000 E(CDIH)=12.691 E(NCS )=0.000 E(NOE )=51.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.085 E(kin)=21.553 temperature=0.767 | | Etotal =28.039 grad(E)=0.086 E(BOND)=44.653 E(ANGL)=14.540 | | E(DIHE)=4.838 E(IMPR)=10.359 E(VDW )=31.694 E(ELEC)=63.142 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=3.122 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24537.965 E(kin)=4956.895 temperature=176.459 | | Etotal =-29494.860 grad(E)=20.941 E(BOND)=2281.510 E(ANGL)=1412.880 | | E(DIHE)=3935.318 E(IMPR)=332.810 E(VDW )=2450.679 E(ELEC)=-39974.433 | | E(HARM)=0.000 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=53.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=264.860 E(kin)=50.537 temperature=1.799 | | Etotal =226.692 grad(E)=0.316 E(BOND)=51.733 E(ANGL)=44.729 | | E(DIHE)=7.198 E(IMPR)=11.804 E(VDW )=106.680 E(ELEC)=261.281 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=5.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1212021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24804.461 E(kin)=4918.991 temperature=175.110 | | Etotal =-29723.452 grad(E)=20.626 E(BOND)=2244.880 E(ANGL)=1409.921 | | E(DIHE)=3949.854 E(IMPR)=326.456 E(VDW )=2515.645 E(ELEC)=-40226.938 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=48.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24783.765 E(kin)=4917.571 temperature=175.059 | | Etotal =-29701.336 grad(E)=20.651 E(BOND)=2256.198 E(ANGL)=1399.856 | | E(DIHE)=3952.182 E(IMPR)=331.148 E(VDW )=2548.219 E(ELEC)=-40254.946 | | E(HARM)=0.000 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=55.753 | | 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)=10.160 E(kin)=22.772 temperature=0.811 | | Etotal =26.082 grad(E)=0.172 E(BOND)=48.862 E(ANGL)=17.635 | | E(DIHE)=6.145 E(IMPR)=8.540 E(VDW )=15.063 E(ELEC)=42.556 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=3.231 | | 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)=-24599.415 E(kin)=4947.064 temperature=176.109 | | Etotal =-29546.479 grad(E)=20.868 E(BOND)=2275.182 E(ANGL)=1409.624 | | E(DIHE)=3939.534 E(IMPR)=332.394 E(VDW )=2475.064 E(ELEC)=-40044.561 | | E(HARM)=0.000 E(CDIH)=12.117 E(NCS )=0.000 E(NOE )=54.168 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=252.917 E(kin)=48.322 temperature=1.720 | | Etotal =216.115 grad(E)=0.313 E(BOND)=52.194 E(ANGL)=40.125 | | E(DIHE)=10.081 E(IMPR)=11.102 E(VDW )=101.863 E(ELEC)=257.697 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=4.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.01287 0.01338 0.02913 ang. mom. [amu A/ps] : 171279.34535-265699.69941 175821.12809 kin. ener. [Kcal/mol] : 0.67182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-25468.344 E(kin)=4207.541 temperature=149.783 | | Etotal =-29675.885 grad(E)=20.764 E(BOND)=2229.299 E(ANGL)=1461.707 | | E(DIHE)=3949.854 E(IMPR)=337.817 E(VDW )=2515.645 E(ELEC)=-40226.938 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=48.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1214988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26194.414 E(kin)=4256.666 temperature=151.532 | | Etotal =-30451.080 grad(E)=19.364 E(BOND)=2102.541 E(ANGL)=1262.212 | | E(DIHE)=3948.757 E(IMPR)=300.583 E(VDW )=2626.912 E(ELEC)=-40753.624 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=55.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25897.936 E(kin)=4302.461 temperature=153.162 | | Etotal =-30200.398 grad(E)=19.752 E(BOND)=2156.958 E(ANGL)=1306.065 | | E(DIHE)=3948.395 E(IMPR)=314.087 E(VDW )=2510.225 E(ELEC)=-40500.138 | | E(HARM)=0.000 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=54.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.288 E(kin)=40.085 temperature=1.427 | | Etotal =202.623 grad(E)=0.285 E(BOND)=40.177 E(ANGL)=41.557 | | E(DIHE)=6.300 E(IMPR)=13.646 E(VDW )=49.586 E(ELEC)=154.745 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=1.925 | | 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 1215190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26407.349 E(kin)=4215.688 temperature=150.073 | | Etotal =-30623.037 grad(E)=19.045 E(BOND)=2171.115 E(ANGL)=1235.878 | | E(DIHE)=3917.408 E(IMPR)=306.528 E(VDW )=2710.657 E(ELEC)=-41034.922 | | E(HARM)=0.000 E(CDIH)=12.708 E(NCS )=0.000 E(NOE )=57.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26303.200 E(kin)=4238.597 temperature=150.888 | | Etotal =-30541.797 grad(E)=19.298 E(BOND)=2138.149 E(ANGL)=1245.110 | | E(DIHE)=3928.821 E(IMPR)=302.173 E(VDW )=2716.150 E(ELEC)=-40941.329 | | E(HARM)=0.000 E(CDIH)=11.225 E(NCS )=0.000 E(NOE )=57.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.001 E(kin)=22.739 temperature=0.809 | | Etotal =67.816 grad(E)=0.181 E(BOND)=23.999 E(ANGL)=18.312 | | E(DIHE)=10.431 E(IMPR)=8.310 E(VDW )=33.886 E(ELEC)=76.743 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=1.991 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-26100.568 E(kin)=4270.529 temperature=152.025 | | Etotal =-30371.097 grad(E)=19.525 E(BOND)=2147.554 E(ANGL)=1275.588 | | E(DIHE)=3938.608 E(IMPR)=308.130 E(VDW )=2613.187 E(ELEC)=-40720.734 | | E(HARM)=0.000 E(CDIH)=10.502 E(NCS )=0.000 E(NOE )=56.067 | | 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 100 steps ----------------------- | E(kin)+E(total)=263.550 E(kin)=45.624 temperature=1.624 | | Etotal =227.960 grad(E)=0.329 E(BOND)=34.403 E(ANGL)=44.273 | | E(DIHE)=13.040 E(IMPR)=12.772 E(VDW )=111.377 E(ELEC)=252.151 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=2.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1217416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26370.958 E(kin)=4262.738 temperature=151.748 | | Etotal =-30633.696 grad(E)=19.132 E(BOND)=2129.249 E(ANGL)=1253.932 | | E(DIHE)=3924.915 E(IMPR)=293.520 E(VDW )=2633.187 E(ELEC)=-40933.365 | | E(HARM)=0.000 E(CDIH)=12.704 E(NCS )=0.000 E(NOE )=52.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26397.456 E(kin)=4210.190 temperature=149.877 | | Etotal =-30607.646 grad(E)=19.196 E(BOND)=2116.315 E(ANGL)=1253.268 | | E(DIHE)=3920.525 E(IMPR)=303.630 E(VDW )=2674.211 E(ELEC)=-40940.969 | | E(HARM)=0.000 E(CDIH)=12.138 E(NCS )=0.000 E(NOE )=53.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.519 E(kin)=22.888 temperature=0.815 | | Etotal =28.484 grad(E)=0.173 E(BOND)=30.106 E(ANGL)=20.352 | | E(DIHE)=4.295 E(IMPR)=10.246 E(VDW )=34.058 E(ELEC)=40.309 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=1.706 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26199.531 E(kin)=4250.416 temperature=151.309 | | Etotal =-30449.947 grad(E)=19.415 E(BOND)=2137.141 E(ANGL)=1268.148 | | E(DIHE)=3932.581 E(IMPR)=306.630 E(VDW )=2633.529 E(ELEC)=-40794.146 | | E(HARM)=0.000 E(CDIH)=11.048 E(NCS )=0.000 E(NOE )=55.123 | | 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)=256.852 E(kin)=48.697 temperature=1.734 | | Etotal =217.598 grad(E)=0.326 E(BOND)=36.166 E(ANGL)=39.439 | | E(DIHE)=13.862 E(IMPR)=12.176 E(VDW )=97.386 E(ELEC)=231.747 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=2.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1220008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1221075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26420.387 E(kin)=4169.600 temperature=148.432 | | Etotal =-30589.987 grad(E)=19.460 E(BOND)=2144.787 E(ANGL)=1310.663 | | E(DIHE)=3931.190 E(IMPR)=309.757 E(VDW )=2742.229 E(ELEC)=-41093.232 | | E(HARM)=0.000 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=53.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26409.572 E(kin)=4218.637 temperature=150.178 | | Etotal =-30628.208 grad(E)=19.185 E(BOND)=2116.243 E(ANGL)=1252.469 | | E(DIHE)=3927.446 E(IMPR)=309.097 E(VDW )=2707.762 E(ELEC)=-41005.887 | | E(HARM)=0.000 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=54.397 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.865 E(kin)=22.989 temperature=0.818 | | Etotal =25.857 grad(E)=0.186 E(BOND)=26.386 E(ANGL)=24.713 | | E(DIHE)=3.722 E(IMPR)=8.857 E(VDW )=25.367 E(ELEC)=45.919 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=2.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26252.041 E(kin)=4242.471 temperature=151.026 | | Etotal =-30494.512 grad(E)=19.358 E(BOND)=2131.916 E(ANGL)=1264.228 | | E(DIHE)=3931.297 E(IMPR)=307.247 E(VDW )=2652.087 E(ELEC)=-40847.081 | | E(HARM)=0.000 E(CDIH)=10.852 E(NCS )=0.000 E(NOE )=54.942 | | 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 200 steps ----------------------- | E(kin)+E(total)=240.447 E(kin)=45.826 temperature=1.631 | | Etotal =204.052 grad(E)=0.314 E(BOND)=35.170 E(ANGL)=36.951 | | E(DIHE)=12.350 E(IMPR)=11.486 E(VDW )=91.144 E(ELEC)=221.842 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=2.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : 0.00011 -0.00737 -0.03021 ang. mom. [amu A/ps] : 131603.62163 58984.45997 -52897.94917 kin. ener. [Kcal/mol] : 0.54435 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-27020.357 E(kin)=3512.348 temperature=125.035 | | Etotal =-30532.705 grad(E)=19.635 E(BOND)=2144.787 E(ANGL)=1359.734 | | E(DIHE)=3931.190 E(IMPR)=317.968 E(VDW )=2742.229 E(ELEC)=-41093.232 | | E(HARM)=0.000 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=53.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1223463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27833.154 E(kin)=3565.095 temperature=126.913 | | Etotal =-31398.249 grad(E)=17.951 E(BOND)=1987.970 E(ANGL)=1131.842 | | E(DIHE)=3939.857 E(IMPR)=272.794 E(VDW )=2739.802 E(ELEC)=-41537.279 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=55.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27513.034 E(kin)=3611.439 temperature=128.562 | | Etotal =-31124.473 grad(E)=18.235 E(BOND)=1992.176 E(ANGL)=1176.168 | | E(DIHE)=3934.287 E(IMPR)=291.816 E(VDW )=2717.189 E(ELEC)=-41300.050 | | E(HARM)=0.000 E(CDIH)=9.219 E(NCS )=0.000 E(NOE )=54.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=242.028 E(kin)=48.796 temperature=1.737 | | Etotal =208.414 grad(E)=0.368 E(BOND)=38.449 E(ANGL)=46.409 | | E(DIHE)=5.814 E(IMPR)=9.975 E(VDW )=23.939 E(ELEC)=163.843 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=1.168 | | 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 1225229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27981.653 E(kin)=3531.858 temperature=125.729 | | Etotal =-31513.511 grad(E)=17.538 E(BOND)=1995.413 E(ANGL)=1081.501 | | E(DIHE)=3930.111 E(IMPR)=283.872 E(VDW )=2873.526 E(ELEC)=-41743.127 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=57.554 | | 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)=-27923.564 E(kin)=3527.707 temperature=125.582 | | Etotal =-31451.271 grad(E)=17.736 E(BOND)=1954.729 E(ANGL)=1114.245 | | E(DIHE)=3932.811 E(IMPR)=277.768 E(VDW )=2842.319 E(ELEC)=-41637.595 | | E(HARM)=0.000 E(CDIH)=10.293 E(NCS )=0.000 E(NOE )=54.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.006 E(kin)=25.326 temperature=0.902 | | Etotal =39.505 grad(E)=0.187 E(BOND)=31.393 E(ANGL)=18.921 | | E(DIHE)=4.862 E(IMPR)=8.875 E(VDW )=48.677 E(ELEC)=74.373 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=3.842 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-27718.299 E(kin)=3569.573 temperature=127.072 | | Etotal =-31287.872 grad(E)=17.985 E(BOND)=1973.453 E(ANGL)=1145.206 | | E(DIHE)=3933.549 E(IMPR)=284.792 E(VDW )=2779.754 E(ELEC)=-41468.822 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=54.440 | | 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 100 steps ----------------------- | E(kin)+E(total)=268.394 E(kin)=57.131 temperature=2.034 | | Etotal =221.806 grad(E)=0.384 E(BOND)=39.780 E(ANGL)=47.059 | | E(DIHE)=5.410 E(IMPR)=11.767 E(VDW )=73.387 E(ELEC)=211.358 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=2.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1227027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27988.987 E(kin)=3553.373 temperature=126.495 | | Etotal =-31542.360 grad(E)=17.351 E(BOND)=1950.572 E(ANGL)=1064.701 | | E(DIHE)=3926.554 E(IMPR)=283.508 E(VDW )=2859.787 E(ELEC)=-41691.497 | | E(HARM)=0.000 E(CDIH)=10.522 E(NCS )=0.000 E(NOE )=53.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28008.228 E(kin)=3512.453 temperature=125.039 | | Etotal =-31520.681 grad(E)=17.643 E(BOND)=1947.514 E(ANGL)=1100.798 | | E(DIHE)=3922.652 E(IMPR)=278.517 E(VDW )=2895.918 E(ELEC)=-41731.158 | | E(HARM)=0.000 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=53.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.675 E(kin)=24.480 temperature=0.871 | | Etotal =27.662 grad(E)=0.175 E(BOND)=28.766 E(ANGL)=17.460 | | E(DIHE)=5.070 E(IMPR)=6.796 E(VDW )=21.966 E(ELEC)=39.855 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=2.094 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-27814.942 E(kin)=3550.533 temperature=126.394 | | Etotal =-31365.475 grad(E)=17.871 E(BOND)=1964.806 E(ANGL)=1130.404 | | E(DIHE)=3929.916 E(IMPR)=282.700 E(VDW )=2818.476 E(ELEC)=-41556.268 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=54.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=258.428 E(kin)=55.685 temperature=1.982 | | Etotal =212.363 grad(E)=0.367 E(BOND)=38.475 E(ANGL)=44.902 | | E(DIHE)=7.380 E(IMPR)=10.792 E(VDW )=82.158 E(ELEC)=213.551 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=2.638 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1229621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1230777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28021.281 E(kin)=3520.908 temperature=125.340 | | Etotal =-31542.189 grad(E)=17.498 E(BOND)=1943.793 E(ANGL)=1104.129 | | E(DIHE)=3917.892 E(IMPR)=283.622 E(VDW )=2905.313 E(ELEC)=-41756.802 | | E(HARM)=0.000 E(CDIH)=10.228 E(NCS )=0.000 E(NOE )=49.636 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28016.854 E(kin)=3514.689 temperature=125.118 | | Etotal =-31531.543 grad(E)=17.619 E(BOND)=1951.909 E(ANGL)=1103.422 | | E(DIHE)=3925.822 E(IMPR)=278.692 E(VDW )=2865.964 E(ELEC)=-41715.978 | | E(HARM)=0.000 E(CDIH)=9.608 E(NCS )=0.000 E(NOE )=49.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.330 E(kin)=16.584 temperature=0.590 | | Etotal =19.235 grad(E)=0.141 E(BOND)=33.327 E(ANGL)=19.775 | | E(DIHE)=3.248 E(IMPR)=7.336 E(VDW )=20.427 E(ELEC)=35.843 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=3.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27865.420 E(kin)=3541.572 temperature=126.075 | | Etotal =-31406.992 grad(E)=17.808 E(BOND)=1961.582 E(ANGL)=1123.658 | | E(DIHE)=3928.893 E(IMPR)=281.698 E(VDW )=2830.348 E(ELEC)=-41596.195 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=52.945 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=240.369 E(kin)=51.335 temperature=1.827 | | Etotal =197.704 grad(E)=0.343 E(BOND)=37.671 E(ANGL)=41.790 | | E(DIHE)=6.829 E(IMPR)=10.189 E(VDW )=74.764 E(ELEC)=198.260 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=3.683 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.01420 -0.00375 0.02238 ang. mom. [amu A/ps] :-198035.93073 253982.18004-239241.97558 kin. ener. [Kcal/mol] : 0.40366 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-28691.882 E(kin)=2813.119 temperature=100.143 | | Etotal =-31505.001 grad(E)=17.612 E(BOND)=1943.793 E(ANGL)=1141.317 | | E(DIHE)=3917.892 E(IMPR)=283.622 E(VDW )=2905.313 E(ELEC)=-41756.802 | | E(HARM)=0.000 E(CDIH)=10.228 E(NCS )=0.000 E(NOE )=49.636 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1231910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1231998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29441.817 E(kin)=2853.692 temperature=101.588 | | Etotal =-32295.509 grad(E)=15.851 E(BOND)=1803.162 E(ANGL)=939.552 | | E(DIHE)=3930.296 E(IMPR)=250.157 E(VDW )=2955.183 E(ELEC)=-42236.790 | | E(HARM)=0.000 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=53.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29161.153 E(kin)=2900.546 temperature=103.256 | | Etotal =-32061.699 grad(E)=16.278 E(BOND)=1836.271 E(ANGL)=992.507 | | E(DIHE)=3925.984 E(IMPR)=257.146 E(VDW )=2884.797 E(ELEC)=-42017.588 | | E(HARM)=0.000 E(CDIH)=8.724 E(NCS )=0.000 E(NOE )=50.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=232.267 E(kin)=47.904 temperature=1.705 | | Etotal =194.141 grad(E)=0.335 E(BOND)=31.057 E(ANGL)=40.073 | | E(DIHE)=5.442 E(IMPR)=7.586 E(VDW )=32.393 E(ELEC)=146.325 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=3.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1232297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29565.054 E(kin)=2812.745 temperature=100.130 | | Etotal =-32377.799 grad(E)=15.768 E(BOND)=1826.378 E(ANGL)=942.447 | | E(DIHE)=3922.904 E(IMPR)=250.189 E(VDW )=3055.487 E(ELEC)=-42439.769 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=57.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29513.518 E(kin)=2823.151 temperature=100.500 | | Etotal =-32336.669 grad(E)=15.803 E(BOND)=1801.721 E(ANGL)=959.031 | | E(DIHE)=3923.096 E(IMPR)=250.202 E(VDW )=3005.515 E(ELEC)=-42337.116 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=51.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.531 E(kin)=17.336 temperature=0.617 | | Etotal =37.068 grad(E)=0.100 E(BOND)=22.705 E(ANGL)=7.279 | | E(DIHE)=4.155 E(IMPR)=6.160 E(VDW )=21.760 E(ELEC)=56.972 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=3.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29337.335 E(kin)=2861.849 temperature=101.878 | | Etotal =-32199.184 grad(E)=16.040 E(BOND)=1818.996 E(ANGL)=975.769 | | E(DIHE)=3924.540 E(IMPR)=253.674 E(VDW )=2945.156 E(ELEC)=-42177.352 | | E(HARM)=0.000 E(CDIH)=8.912 E(NCS )=0.000 E(NOE )=51.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=242.243 E(kin)=52.869 temperature=1.882 | | Etotal =196.047 grad(E)=0.343 E(BOND)=32.225 E(ANGL)=33.310 | | E(DIHE)=5.052 E(IMPR)=7.733 E(VDW )=66.367 E(ELEC)=194.558 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=3.658 | | 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 1232761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29564.464 E(kin)=2811.814 temperature=100.097 | | Etotal =-32376.278 grad(E)=15.592 E(BOND)=1791.013 E(ANGL)=993.386 | | E(DIHE)=3939.132 E(IMPR)=221.197 E(VDW )=3001.725 E(ELEC)=-42386.509 | | E(HARM)=0.000 E(CDIH)=9.238 E(NCS )=0.000 E(NOE )=54.541 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29576.037 E(kin)=2808.749 temperature=99.988 | | Etotal =-32384.787 grad(E)=15.705 E(BOND)=1796.633 E(ANGL)=958.288 | | E(DIHE)=3926.840 E(IMPR)=241.162 E(VDW )=3011.949 E(ELEC)=-42379.702 | | E(HARM)=0.000 E(CDIH)=9.496 E(NCS )=0.000 E(NOE )=50.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.482 E(kin)=15.553 temperature=0.554 | | Etotal =15.739 grad(E)=0.071 E(BOND)=24.886 E(ANGL)=14.432 | | E(DIHE)=3.500 E(IMPR)=7.111 E(VDW )=22.971 E(ELEC)=25.817 | | E(HARM)=0.000 E(CDIH)=1.279 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)=-29416.903 E(kin)=2844.149 temperature=101.248 | | Etotal =-32261.052 grad(E)=15.928 E(BOND)=1811.542 E(ANGL)=969.942 | | E(DIHE)=3925.307 E(IMPR)=249.503 E(VDW )=2967.420 E(ELEC)=-42244.802 | | E(HARM)=0.000 E(CDIH)=9.107 E(NCS )=0.000 E(NOE )=50.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.589 E(kin)=50.701 temperature=1.805 | | Etotal =182.649 grad(E)=0.324 E(BOND)=31.778 E(ANGL)=29.615 | | E(DIHE)=4.720 E(IMPR)=9.566 E(VDW )=64.060 E(ELEC)=185.894 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1234220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29538.535 E(kin)=2803.744 temperature=99.810 | | Etotal =-32342.278 grad(E)=15.858 E(BOND)=1817.067 E(ANGL)=1004.694 | | E(DIHE)=3932.647 E(IMPR)=244.981 E(VDW )=3014.741 E(ELEC)=-42411.802 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=43.734 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29556.485 E(kin)=2806.327 temperature=99.902 | | Etotal =-32362.811 grad(E)=15.728 E(BOND)=1801.814 E(ANGL)=968.446 | | E(DIHE)=3932.037 E(IMPR)=239.657 E(VDW )=3034.478 E(ELEC)=-42400.039 | | E(HARM)=0.000 E(CDIH)=9.317 E(NCS )=0.000 E(NOE )=51.479 | | 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)=14.101 E(kin)=17.964 temperature=0.640 | | Etotal =21.732 grad(E)=0.082 E(BOND)=24.379 E(ANGL)=13.553 | | E(DIHE)=2.328 E(IMPR)=5.699 E(VDW )=19.892 E(ELEC)=29.600 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=3.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29451.798 E(kin)=2834.693 temperature=100.911 | | Etotal =-32286.492 grad(E)=15.878 E(BOND)=1809.110 E(ANGL)=969.568 | | E(DIHE)=3926.989 E(IMPR)=247.042 E(VDW )=2984.185 E(ELEC)=-42283.611 | | E(HARM)=0.000 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=51.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.278 E(kin)=47.717 temperature=1.699 | | Etotal =164.561 grad(E)=0.297 E(BOND)=30.393 E(ANGL)=26.536 | | E(DIHE)=5.153 E(IMPR)=9.743 E(VDW )=63.402 E(ELEC)=175.085 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=3.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : 0.00066 0.00453 -0.00773 ang. mom. [amu A/ps] :-176331.69485 79357.52262 85249.48186 kin. ener. [Kcal/mol] : 0.04548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-30220.712 E(kin)=2121.567 temperature=75.525 | | Etotal =-32342.278 grad(E)=15.858 E(BOND)=1817.067 E(ANGL)=1004.694 | | E(DIHE)=3932.647 E(IMPR)=244.981 E(VDW )=3014.741 E(ELEC)=-42411.802 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=43.734 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1236080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30982.954 E(kin)=2143.694 temperature=76.313 | | Etotal =-33126.648 grad(E)=13.740 E(BOND)=1639.026 E(ANGL)=855.427 | | E(DIHE)=3914.249 E(IMPR)=209.645 E(VDW )=3031.953 E(ELEC)=-42840.114 | | E(HARM)=0.000 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=53.047 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-30690.730 E(kin)=2199.517 temperature=78.300 | | Etotal =-32890.247 grad(E)=14.250 E(BOND)=1671.610 E(ANGL)=866.054 | | E(DIHE)=3920.139 E(IMPR)=224.327 E(VDW )=2999.973 E(ELEC)=-42631.055 | | E(HARM)=0.000 E(CDIH)=9.463 E(NCS )=0.000 E(NOE )=49.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.285 E(kin)=48.621 temperature=1.731 | | Etotal =201.832 grad(E)=0.441 E(BOND)=36.635 E(ANGL)=34.726 | | E(DIHE)=6.900 E(IMPR)=7.856 E(VDW )=20.560 E(ELEC)=141.072 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=3.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1237446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31102.402 E(kin)=2123.798 temperature=75.604 | | Etotal =-33226.199 grad(E)=13.451 E(BOND)=1653.851 E(ANGL)=802.647 | | E(DIHE)=3912.736 E(IMPR)=210.849 E(VDW )=3194.103 E(ELEC)=-43055.281 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=48.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31051.062 E(kin)=2120.531 temperature=75.488 | | Etotal =-33171.593 grad(E)=13.698 E(BOND)=1635.402 E(ANGL)=825.436 | | E(DIHE)=3918.591 E(IMPR)=215.916 E(VDW )=3106.076 E(ELEC)=-42930.636 | | E(HARM)=0.000 E(CDIH)=8.821 E(NCS )=0.000 E(NOE )=48.799 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.771 E(kin)=22.872 temperature=0.814 | | Etotal =40.203 grad(E)=0.235 E(BOND)=23.137 E(ANGL)=16.846 | | E(DIHE)=4.988 E(IMPR)=7.123 E(VDW )=53.608 E(ELEC)=86.312 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=1.762 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-30870.896 E(kin)=2160.024 temperature=76.894 | | Etotal =-33030.920 grad(E)=13.974 E(BOND)=1653.506 E(ANGL)=845.745 | | E(DIHE)=3919.365 E(IMPR)=220.121 E(VDW )=3053.024 E(ELEC)=-42780.845 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=49.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=247.012 E(kin)=54.802 temperature=1.951 | | Etotal =202.399 grad(E)=0.448 E(BOND)=35.587 E(ANGL)=34.019 | | E(DIHE)=6.070 E(IMPR)=8.597 E(VDW )=66.804 E(ELEC)=190.033 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1238756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31131.401 E(kin)=2127.229 temperature=75.727 | | Etotal =-33258.630 grad(E)=13.414 E(BOND)=1617.825 E(ANGL)=785.914 | | E(DIHE)=3918.484 E(IMPR)=215.792 E(VDW )=3147.993 E(ELEC)=-42999.361 | | E(HARM)=0.000 E(CDIH)=7.779 E(NCS )=0.000 E(NOE )=46.945 | | 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)=-31117.981 E(kin)=2110.636 temperature=75.136 | | Etotal =-33228.617 grad(E)=13.585 E(BOND)=1634.450 E(ANGL)=807.644 | | E(DIHE)=3912.176 E(IMPR)=214.636 E(VDW )=3165.723 E(ELEC)=-43021.713 | | E(HARM)=0.000 E(CDIH)=8.968 E(NCS )=0.000 E(NOE )=49.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.123 E(kin)=14.499 temperature=0.516 | | Etotal =16.761 grad(E)=0.152 E(BOND)=21.075 E(ANGL)=14.026 | | E(DIHE)=3.572 E(IMPR)=5.451 E(VDW )=21.361 E(ELEC)=28.460 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=2.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-30953.258 E(kin)=2143.561 temperature=76.308 | | Etotal =-33096.819 grad(E)=13.844 E(BOND)=1647.154 E(ANGL)=833.045 | | E(DIHE)=3916.969 E(IMPR)=218.293 E(VDW )=3090.591 E(ELEC)=-42861.134 | | E(HARM)=0.000 E(CDIH)=9.084 E(NCS )=0.000 E(NOE )=49.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=232.962 E(kin)=51.130 temperature=1.820 | | Etotal =189.971 grad(E)=0.418 E(BOND)=32.757 E(ANGL)=34.054 | | E(DIHE)=6.349 E(IMPR)=8.116 E(VDW )=77.134 E(ELEC)=192.971 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31117.211 E(kin)=2090.307 temperature=74.412 | | Etotal =-33207.518 grad(E)=13.774 E(BOND)=1615.242 E(ANGL)=825.403 | | E(DIHE)=3911.238 E(IMPR)=227.979 E(VDW )=3122.508 E(ELEC)=-42966.606 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=49.980 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31126.215 E(kin)=2104.721 temperature=74.925 | | Etotal =-33230.936 grad(E)=13.571 E(BOND)=1630.285 E(ANGL)=809.033 | | E(DIHE)=3912.611 E(IMPR)=215.331 E(VDW )=3101.525 E(ELEC)=-42956.496 | | E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=48.759 | | 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)=4.285 E(kin)=11.546 temperature=0.411 | | Etotal =11.891 grad(E)=0.097 E(BOND)=19.175 E(ANGL)=10.509 | | E(DIHE)=3.018 E(IMPR)=4.558 E(VDW )=38.635 E(ELEC)=43.108 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=3.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30996.497 E(kin)=2133.851 temperature=75.962 | | Etotal =-33130.348 grad(E)=13.776 E(BOND)=1642.937 E(ANGL)=827.042 | | E(DIHE)=3915.879 E(IMPR)=217.553 E(VDW )=3093.324 E(ELEC)=-42884.975 | | E(HARM)=0.000 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=49.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=215.214 E(kin)=47.717 temperature=1.699 | | Etotal =174.570 grad(E)=0.384 E(BOND)=30.823 E(ANGL)=31.710 | | E(DIHE)=6.006 E(IMPR)=7.499 E(VDW )=69.698 E(ELEC)=173.488 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.828 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : 0.01104 0.00222 0.00282 ang. mom. [amu A/ps] : 43815.98838 109824.42503 -69804.82965 kin. ener. [Kcal/mol] : 0.07587 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-31784.289 E(kin)=1423.229 temperature=50.665 | | Etotal =-33207.518 grad(E)=13.774 E(BOND)=1615.242 E(ANGL)=825.403 | | E(DIHE)=3911.238 E(IMPR)=227.979 E(VDW )=3122.508 E(ELEC)=-42966.606 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=49.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1241471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32564.738 E(kin)=1440.934 temperature=51.295 | | Etotal =-34005.672 grad(E)=11.176 E(BOND)=1459.075 E(ANGL)=663.624 | | E(DIHE)=3911.584 E(IMPR)=182.857 E(VDW )=3209.560 E(ELEC)=-43483.688 | | E(HARM)=0.000 E(CDIH)=7.328 E(NCS )=0.000 E(NOE )=43.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32282.309 E(kin)=1499.375 temperature=53.376 | | Etotal =-33781.684 grad(E)=11.723 E(BOND)=1498.598 E(ANGL)=703.945 | | E(DIHE)=3911.387 E(IMPR)=191.603 E(VDW )=3110.331 E(ELEC)=-43251.421 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=46.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.239 E(kin)=52.785 temperature=1.879 | | Etotal =192.896 grad(E)=0.514 E(BOND)=29.594 E(ANGL)=31.761 | | E(DIHE)=3.435 E(IMPR)=7.998 E(VDW )=54.521 E(ELEC)=168.326 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=1.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32662.726 E(kin)=1405.153 temperature=50.022 | | Etotal =-34067.879 grad(E)=10.915 E(BOND)=1474.632 E(ANGL)=661.202 | | E(DIHE)=3909.305 E(IMPR)=178.557 E(VDW )=3290.724 E(ELEC)=-43637.866 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=49.922 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32630.637 E(kin)=1415.325 temperature=50.384 | | Etotal =-34045.962 grad(E)=11.074 E(BOND)=1470.386 E(ANGL)=665.452 | | E(DIHE)=3908.434 E(IMPR)=182.083 E(VDW )=3276.134 E(ELEC)=-43602.482 | | E(HARM)=0.000 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=46.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.767 E(kin)=16.377 temperature=0.583 | | Etotal =23.233 grad(E)=0.176 E(BOND)=16.574 E(ANGL)=11.812 | | E(DIHE)=2.466 E(IMPR)=4.355 E(VDW )=33.258 E(ELEC)=56.634 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32456.473 E(kin)=1457.350 temperature=51.880 | | Etotal =-33913.823 grad(E)=11.399 E(BOND)=1484.492 E(ANGL)=684.698 | | E(DIHE)=3909.911 E(IMPR)=186.843 E(VDW )=3193.232 E(ELEC)=-43426.951 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=241.959 E(kin)=57.387 temperature=2.043 | | Etotal =190.618 grad(E)=0.503 E(BOND)=27.825 E(ANGL)=30.734 | | E(DIHE)=3.335 E(IMPR)=8.008 E(VDW )=94.403 E(ELEC)=215.827 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=2.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1243156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32649.110 E(kin)=1432.157 temperature=50.983 | | Etotal =-34081.268 grad(E)=10.815 E(BOND)=1470.151 E(ANGL)=681.492 | | E(DIHE)=3904.530 E(IMPR)=169.643 E(VDW )=3221.915 E(ELEC)=-43586.334 | | E(HARM)=0.000 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=46.620 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32661.860 E(kin)=1403.430 temperature=49.960 | | Etotal =-34065.290 grad(E)=11.017 E(BOND)=1466.344 E(ANGL)=667.497 | | E(DIHE)=3910.035 E(IMPR)=176.403 E(VDW )=3265.029 E(ELEC)=-43607.490 | | E(HARM)=0.000 E(CDIH)=8.103 E(NCS )=0.000 E(NOE )=48.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.113 E(kin)=14.136 temperature=0.503 | | Etotal =17.868 grad(E)=0.153 E(BOND)=13.508 E(ANGL)=10.124 | | E(DIHE)=4.405 E(IMPR)=3.959 E(VDW )=17.273 E(ELEC)=29.855 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=0.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32524.935 E(kin)=1439.377 temperature=51.240 | | Etotal =-33964.312 grad(E)=11.271 E(BOND)=1478.443 E(ANGL)=678.964 | | E(DIHE)=3909.952 E(IMPR)=183.363 E(VDW )=3217.164 E(ELEC)=-43487.131 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=47.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.102 E(kin)=53.928 temperature=1.920 | | Etotal =171.546 grad(E)=0.457 E(BOND)=25.498 E(ANGL)=27.012 | | E(DIHE)=3.726 E(IMPR)=8.497 E(VDW )=84.772 E(ELEC)=196.455 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=2.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1243769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1244497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1245006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32622.275 E(kin)=1391.736 temperature=49.544 | | Etotal =-34014.011 grad(E)=11.207 E(BOND)=1487.654 E(ANGL)=708.001 | | E(DIHE)=3916.102 E(IMPR)=178.954 E(VDW )=3212.705 E(ELEC)=-43569.671 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=44.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32642.520 E(kin)=1400.800 temperature=49.867 | | Etotal =-34043.320 grad(E)=11.054 E(BOND)=1466.091 E(ANGL)=679.245 | | E(DIHE)=3909.866 E(IMPR)=178.073 E(VDW )=3212.340 E(ELEC)=-43541.557 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=44.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.186 E(kin)=10.028 temperature=0.357 | | Etotal =15.017 grad(E)=0.125 E(BOND)=17.143 E(ANGL)=11.483 | | E(DIHE)=3.390 E(IMPR)=5.263 E(VDW )=6.491 E(ELEC)=19.042 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=2.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32554.331 E(kin)=1429.733 temperature=50.897 | | Etotal =-33984.064 grad(E)=11.217 E(BOND)=1475.355 E(ANGL)=679.035 | | E(DIHE)=3909.931 E(IMPR)=182.040 E(VDW )=3215.958 E(ELEC)=-43500.738 | | E(HARM)=0.000 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=46.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.350 E(kin)=49.853 temperature=1.775 | | Etotal =152.636 grad(E)=0.411 E(BOND)=24.284 E(ANGL)=24.087 | | E(DIHE)=3.645 E(IMPR)=8.144 E(VDW )=73.516 E(ELEC)=172.023 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=2.726 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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 9424 SELRPN: 1413 atoms have been selected out of 9424 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 9424 SELRPN: 1413 atoms have been selected out of 9424 SELRPN: 1413 atoms have been selected out of 9424 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 SELRPN: 9424 atoms have been selected out of 9424 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 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 SELRPN: 15 atoms have been selected out of 9424 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 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 SELRPN: 6 atoms have been selected out of 9424 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 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 SELRPN: 12 atoms have been selected out of 9424 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 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 SELRPN: 8 atoms have been selected out of 9424 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 161 atoms have been selected out of 9424 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 SELRPN: 173 atoms have been selected out of 9424 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9424 atoms have been selected out of 9424 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= 28272 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 velocity [A/ps] : -0.00907 0.00907 -0.00320 ang. mom. [amu A/ps] : -81593.00753-121647.35382 821.06997 kin. ener. [Kcal/mol] : 0.09839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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)=-33324.557 E(kin)=689.454 temperature=24.544 | | Etotal =-34014.011 grad(E)=11.207 E(BOND)=1487.654 E(ANGL)=708.001 | | E(DIHE)=3916.102 E(IMPR)=178.954 E(VDW )=3212.705 E(ELEC)=-43569.671 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=44.140 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-34066.120 E(kin)=736.386 temperature=26.214 | | Etotal =-34802.506 grad(E)=7.820 E(BOND)=1306.594 E(ANGL)=537.696 | | E(DIHE)=3899.719 E(IMPR)=142.669 E(VDW )=3283.291 E(ELEC)=-44024.317 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=42.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33795.466 E(kin)=793.128 temperature=28.234 | | Etotal =-34588.594 grad(E)=8.562 E(BOND)=1332.281 E(ANGL)=566.229 | | E(DIHE)=3908.265 E(IMPR)=153.731 E(VDW )=3189.199 E(ELEC)=-43789.120 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=43.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=227.755 E(kin)=51.579 temperature=1.836 | | Etotal =187.500 grad(E)=0.699 E(BOND)=31.575 E(ANGL)=33.699 | | E(DIHE)=4.813 E(IMPR)=8.297 E(VDW )=42.889 E(ELEC)=143.375 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=1.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1245957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1247292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-34171.689 E(kin)=713.777 temperature=25.410 | | Etotal =-34885.466 grad(E)=7.431 E(BOND)=1313.040 E(ANGL)=493.687 | | E(DIHE)=3902.875 E(IMPR)=148.319 E(VDW )=3426.005 E(ELEC)=-44220.589 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=45.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34128.068 E(kin)=714.396 temperature=25.432 | | Etotal =-34842.464 grad(E)=7.719 E(BOND)=1307.294 E(ANGL)=522.451 | | E(DIHE)=3901.293 E(IMPR)=145.808 E(VDW )=3383.365 E(ELEC)=-44154.347 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=45.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.672 E(kin)=14.923 temperature=0.531 | | Etotal =28.658 grad(E)=0.271 E(BOND)=16.424 E(ANGL)=12.280 | | E(DIHE)=1.971 E(IMPR)=2.569 E(VDW )=40.397 E(ELEC)=62.285 | | E(HARM)=0.000 E(CDIH)=1.170 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 100 steps ----------------------------- | E(kin)+E(total)=-33961.767 E(kin)=753.762 temperature=26.833 | | Etotal =-34715.529 grad(E)=8.140 E(BOND)=1319.787 E(ANGL)=544.340 | | E(DIHE)=3904.779 E(IMPR)=149.769 E(VDW )=3286.282 E(ELEC)=-43971.733 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=44.404 | | 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 100 steps ----------------------- | E(kin)+E(total)=232.325 E(kin)=54.692 temperature=1.947 | | Etotal =184.666 grad(E)=0.677 E(BOND)=28.097 E(ANGL)=33.501 | | E(DIHE)=5.067 E(IMPR)=7.308 E(VDW )=105.644 E(ELEC)=213.461 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=1.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1249090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-34177.586 E(kin)=715.853 temperature=25.483 | | Etotal =-34893.438 grad(E)=7.485 E(BOND)=1292.313 E(ANGL)=509.733 | | E(DIHE)=3906.624 E(IMPR)=147.552 E(VDW )=3380.951 E(ELEC)=-44179.875 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=43.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34180.074 E(kin)=703.259 temperature=25.035 | | Etotal =-34883.333 grad(E)=7.589 E(BOND)=1301.842 E(ANGL)=519.404 | | E(DIHE)=3904.278 E(IMPR)=144.961 E(VDW )=3409.336 E(ELEC)=-44213.078 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=43.348 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.104 E(kin)=10.266 temperature=0.365 | | Etotal =9.871 grad(E)=0.146 E(BOND)=12.080 E(ANGL)=7.319 | | E(DIHE)=2.103 E(IMPR)=1.643 E(VDW )=18.927 E(ELEC)=24.568 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=1.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-34034.536 E(kin)=736.928 temperature=26.234 | | Etotal =-34771.464 grad(E)=7.957 E(BOND)=1313.805 E(ANGL)=536.028 | | E(DIHE)=3904.612 E(IMPR)=148.167 E(VDW )=3327.300 E(ELEC)=-44052.181 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=44.052 | | 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 150 steps ----------------------- | E(kin)+E(total)=215.818 E(kin)=50.952 temperature=1.814 | | Etotal =170.365 grad(E)=0.617 E(BOND)=25.426 E(ANGL)=30.071 | | E(DIHE)=4.318 E(IMPR)=6.453 E(VDW )=104.522 E(ELEC)=208.620 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=1.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1250416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-34131.338 E(kin)=691.642 temperature=24.622 | | Etotal =-34822.980 grad(E)=7.909 E(BOND)=1320.827 E(ANGL)=533.325 | | E(DIHE)=3904.805 E(IMPR)=157.281 E(VDW )=3304.304 E(ELEC)=-44090.803 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=40.967 | | 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)=-34161.617 E(kin)=696.312 temperature=24.788 | | Etotal =-34857.929 grad(E)=7.638 E(BOND)=1297.622 E(ANGL)=520.546 | | E(DIHE)=3905.924 E(IMPR)=150.717 E(VDW )=3330.124 E(ELEC)=-44111.071 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=42.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.744 E(kin)=6.600 temperature=0.235 | | Etotal =18.872 grad(E)=0.096 E(BOND)=11.688 E(ANGL)=7.690 | | E(DIHE)=2.112 E(IMPR)=2.700 E(VDW )=24.842 E(ELEC)=38.335 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=1.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-34066.306 E(kin)=726.774 temperature=25.872 | | Etotal =-34793.080 grad(E)=7.877 E(BOND)=1309.759 E(ANGL)=532.158 | | E(DIHE)=3904.940 E(IMPR)=148.804 E(VDW )=3328.006 E(ELEC)=-44066.904 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=43.629 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.995 E(kin)=47.616 temperature=1.695 | | Etotal =152.509 grad(E)=0.554 E(BOND)=23.835 E(ANGL)=27.165 | | E(DIHE)=3.927 E(IMPR)=5.855 E(VDW )=91.375 E(ELEC)=183.464 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=1.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.33035 -7.85777 -11.11885 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= 28272 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34822.980 grad(E)=7.909 E(BOND)=1320.827 E(ANGL)=533.325 | | E(DIHE)=3904.805 E(IMPR)=157.281 E(VDW )=3304.304 E(ELEC)=-44090.803 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=40.967 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34830.812 grad(E)=7.756 E(BOND)=1317.072 E(ANGL)=529.829 | | E(DIHE)=3904.803 E(IMPR)=156.612 E(VDW )=3304.161 E(ELEC)=-44090.549 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=40.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34894.407 grad(E)=6.437 E(BOND)=1285.796 E(ANGL)=501.655 | | E(DIHE)=3904.808 E(IMPR)=151.562 E(VDW )=3302.927 E(ELEC)=-44088.260 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=40.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-35027.074 grad(E)=4.538 E(BOND)=1200.331 E(ANGL)=448.595 | | E(DIHE)=3905.399 E(IMPR)=150.876 E(VDW )=3298.408 E(ELEC)=-44077.691 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=41.098 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-35052.046 grad(E)=7.206 E(BOND)=1162.121 E(ANGL)=439.574 | | E(DIHE)=3904.976 E(IMPR)=175.469 E(VDW )=3294.589 E(ELEC)=-44075.814 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=41.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-35068.325 grad(E)=4.070 E(BOND)=1172.849 E(ANGL)=441.837 | | E(DIHE)=3905.093 E(IMPR)=145.454 E(VDW )=3295.974 E(ELEC)=-44076.538 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=41.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-35114.918 grad(E)=2.395 E(BOND)=1151.661 E(ANGL)=430.443 | | E(DIHE)=3904.671 E(IMPR)=137.653 E(VDW )=3293.016 E(ELEC)=-44079.387 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=41.209 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-35123.984 grad(E)=2.924 E(BOND)=1147.728 E(ANGL)=426.869 | | E(DIHE)=3904.483 E(IMPR)=139.901 E(VDW )=3291.243 E(ELEC)=-44081.324 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=41.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-35136.166 grad(E)=4.230 E(BOND)=1144.181 E(ANGL)=423.039 | | E(DIHE)=3904.271 E(IMPR)=145.911 E(VDW )=3287.932 E(ELEC)=-44088.691 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=41.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-35142.212 grad(E)=2.463 E(BOND)=1144.084 E(ANGL)=423.526 | | E(DIHE)=3904.300 E(IMPR)=135.638 E(VDW )=3289.085 E(ELEC)=-44085.996 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=41.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-35160.977 grad(E)=1.902 E(BOND)=1138.877 E(ANGL)=419.911 | | E(DIHE)=3904.146 E(IMPR)=132.950 E(VDW )=3286.641 E(ELEC)=-44090.729 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=41.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-35165.787 grad(E)=2.812 E(BOND)=1137.437 E(ANGL)=418.554 | | E(DIHE)=3904.103 E(IMPR)=136.621 E(VDW )=3284.755 E(ELEC)=-44094.627 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=41.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-35191.443 grad(E)=2.462 E(BOND)=1134.400 E(ANGL)=414.529 | | E(DIHE)=3903.693 E(IMPR)=132.582 E(VDW )=3279.840 E(ELEC)=-44104.090 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=41.561 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-35191.646 grad(E)=2.687 E(BOND)=1134.665 E(ANGL)=414.470 | | E(DIHE)=3903.666 E(IMPR)=133.519 E(VDW )=3279.407 E(ELEC)=-44105.004 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=41.579 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-35211.852 grad(E)=2.681 E(BOND)=1133.552 E(ANGL)=411.530 | | E(DIHE)=3903.126 E(IMPR)=134.291 E(VDW )=3274.463 E(ELEC)=-44116.573 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=41.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-35212.278 grad(E)=2.320 E(BOND)=1133.076 E(ANGL)=411.487 | | E(DIHE)=3903.174 E(IMPR)=132.367 E(VDW )=3275.024 E(ELEC)=-44115.127 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=41.736 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-35234.682 grad(E)=1.696 E(BOND)=1132.476 E(ANGL)=408.081 | | E(DIHE)=3902.610 E(IMPR)=128.502 E(VDW )=3271.677 E(ELEC)=-44125.726 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=41.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-35240.585 grad(E)=2.437 E(BOND)=1136.371 E(ANGL)=407.739 | | E(DIHE)=3902.292 E(IMPR)=130.508 E(VDW )=3269.317 E(ELEC)=-44134.574 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=41.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-35271.676 grad(E)=2.484 E(BOND)=1140.572 E(ANGL)=405.799 | | E(DIHE)=3902.485 E(IMPR)=130.854 E(VDW )=3263.513 E(ELEC)=-44162.664 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=42.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-35271.979 grad(E)=2.741 E(BOND)=1141.956 E(ANGL)=406.323 | | E(DIHE)=3902.524 E(IMPR)=132.098 E(VDW )=3263.022 E(ELEC)=-44165.705 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=42.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-35275.704 grad(E)=5.252 E(BOND)=1153.175 E(ANGL)=409.334 | | E(DIHE)=3901.787 E(IMPR)=149.392 E(VDW )=3258.833 E(ELEC)=-44196.289 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=42.250 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-35288.666 grad(E)=2.480 E(BOND)=1145.335 E(ANGL)=406.680 | | E(DIHE)=3902.089 E(IMPR)=130.912 E(VDW )=3260.403 E(ELEC)=-44182.000 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=42.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-35306.346 grad(E)=1.502 E(BOND)=1146.365 E(ANGL)=404.351 | | E(DIHE)=3901.359 E(IMPR)=128.066 E(VDW )=3258.720 E(ELEC)=-44193.165 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=42.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-35308.029 grad(E)=1.859 E(BOND)=1148.736 E(ANGL)=404.266 | | E(DIHE)=3901.080 E(IMPR)=129.451 E(VDW )=3258.214 E(ELEC)=-44197.816 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=42.200 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-35317.299 grad(E)=2.112 E(BOND)=1148.652 E(ANGL)=401.930 | | E(DIHE)=3901.272 E(IMPR)=129.320 E(VDW )=3257.087 E(ELEC)=-44203.584 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=42.168 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-35317.506 grad(E)=1.824 E(BOND)=1148.403 E(ANGL)=402.072 | | E(DIHE)=3901.240 E(IMPR)=128.395 E(VDW )=3257.206 E(ELEC)=-44202.843 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=42.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-35328.075 grad(E)=1.611 E(BOND)=1146.141 E(ANGL)=400.087 | | E(DIHE)=3901.544 E(IMPR)=126.989 E(VDW )=3256.291 E(ELEC)=-44207.018 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=42.081 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-35328.345 grad(E)=1.883 E(BOND)=1146.081 E(ANGL)=399.939 | | E(DIHE)=3901.610 E(IMPR)=127.782 E(VDW )=3256.161 E(ELEC)=-44207.798 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=42.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-35342.237 grad(E)=1.594 E(BOND)=1142.649 E(ANGL)=399.005 | | E(DIHE)=3901.261 E(IMPR)=126.509 E(VDW )=3255.421 E(ELEC)=-44214.723 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=41.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-35343.433 grad(E)=2.093 E(BOND)=1142.303 E(ANGL)=399.359 | | E(DIHE)=3901.155 E(IMPR)=128.326 E(VDW )=3255.285 E(ELEC)=-44217.428 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=41.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-35355.324 grad(E)=2.160 E(BOND)=1139.837 E(ANGL)=401.169 | | E(DIHE)=3900.799 E(IMPR)=129.059 E(VDW )=3255.770 E(ELEC)=-44229.150 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=41.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-35355.885 grad(E)=1.744 E(BOND)=1139.728 E(ANGL)=400.511 | | E(DIHE)=3900.849 E(IMPR)=127.287 E(VDW )=3255.602 E(ELEC)=-44227.103 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=41.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-35366.652 grad(E)=1.100 E(BOND)=1137.490 E(ANGL)=400.018 | | E(DIHE)=3900.423 E(IMPR)=125.610 E(VDW )=3256.382 E(ELEC)=-44233.645 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=41.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-35367.345 grad(E)=1.343 E(BOND)=1137.675 E(ANGL)=400.355 | | E(DIHE)=3900.307 E(IMPR)=126.332 E(VDW )=3256.724 E(ELEC)=-44235.774 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=41.401 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-35375.829 grad(E)=1.225 E(BOND)=1135.700 E(ANGL)=397.818 | | E(DIHE)=3900.150 E(IMPR)=125.927 E(VDW )=3257.564 E(ELEC)=-44239.868 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=41.241 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-35376.381 grad(E)=1.566 E(BOND)=1135.666 E(ANGL)=397.402 | | E(DIHE)=3900.117 E(IMPR)=126.882 E(VDW )=3257.899 E(ELEC)=-44241.205 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=41.191 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-35382.695 grad(E)=2.442 E(BOND)=1135.749 E(ANGL)=395.667 | | E(DIHE)=3899.892 E(IMPR)=129.908 E(VDW )=3259.636 E(ELEC)=-44250.242 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=40.979 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-35383.325 grad(E)=1.842 E(BOND)=1135.429 E(ANGL)=395.863 | | E(DIHE)=3899.936 E(IMPR)=127.687 E(VDW )=3259.189 E(ELEC)=-44248.156 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=41.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-35393.186 grad(E)=1.193 E(BOND)=1136.271 E(ANGL)=395.423 | | E(DIHE)=3899.476 E(IMPR)=125.897 E(VDW )=3260.975 E(ELEC)=-44257.773 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=40.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-35395.295 grad(E)=1.565 E(BOND)=1138.323 E(ANGL)=396.045 | | E(DIHE)=3899.180 E(IMPR)=126.926 E(VDW )=3262.467 E(ELEC)=-44264.700 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=40.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-35403.958 grad(E)=1.681 E(BOND)=1141.512 E(ANGL)=396.897 | | E(DIHE)=3898.185 E(IMPR)=127.536 E(VDW )=3265.942 E(ELEC)=-44280.234 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=40.651 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-35403.958 grad(E)=1.686 E(BOND)=1141.526 E(ANGL)=396.903 | | E(DIHE)=3898.182 E(IMPR)=127.554 E(VDW )=3265.953 E(ELEC)=-44280.279 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=40.651 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-35412.794 grad(E)=1.379 E(BOND)=1145.383 E(ANGL)=397.642 | | E(DIHE)=3897.767 E(IMPR)=126.242 E(VDW )=3270.157 E(ELEC)=-44295.902 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=40.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-35412.798 grad(E)=1.407 E(BOND)=1145.510 E(ANGL)=397.684 | | E(DIHE)=3897.760 E(IMPR)=126.310 E(VDW )=3270.250 E(ELEC)=-44296.223 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=40.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-35419.911 grad(E)=1.242 E(BOND)=1145.811 E(ANGL)=396.146 | | E(DIHE)=3897.665 E(IMPR)=125.527 E(VDW )=3273.280 E(ELEC)=-44304.120 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=40.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-35420.083 grad(E)=1.445 E(BOND)=1146.119 E(ANGL)=396.034 | | E(DIHE)=3897.660 E(IMPR)=126.024 E(VDW )=3273.861 E(ELEC)=-44305.546 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=40.510 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-35425.874 grad(E)=1.668 E(BOND)=1146.122 E(ANGL)=394.309 | | E(DIHE)=3897.528 E(IMPR)=126.398 E(VDW )=3277.695 E(ELEC)=-44313.793 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=40.529 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-35426.128 grad(E)=1.362 E(BOND)=1145.853 E(ANGL)=394.434 | | E(DIHE)=3897.545 E(IMPR)=125.583 E(VDW )=3277.012 E(ELEC)=-44312.396 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=40.524 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-35432.213 grad(E)=1.018 E(BOND)=1145.648 E(ANGL)=393.801 | | E(DIHE)=3897.425 E(IMPR)=124.652 E(VDW )=3280.037 E(ELEC)=-44319.789 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=40.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-35432.322 grad(E)=1.155 E(BOND)=1145.819 E(ANGL)=393.823 | | E(DIHE)=3897.415 E(IMPR)=124.973 E(VDW )=3280.521 E(ELEC)=-44320.916 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=40.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-35438.375 grad(E)=0.921 E(BOND)=1145.658 E(ANGL)=393.734 | | E(DIHE)=3897.202 E(IMPR)=124.317 E(VDW )=3283.420 E(ELEC)=-44328.852 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=40.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-35439.273 grad(E)=1.283 E(BOND)=1146.340 E(ANGL)=394.205 | | E(DIHE)=3897.106 E(IMPR)=125.011 E(VDW )=3285.125 E(ELEC)=-44333.292 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=40.699 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-35443.182 grad(E)=2.177 E(BOND)=1145.155 E(ANGL)=393.851 | | E(DIHE)=3897.298 E(IMPR)=127.403 E(VDW )=3289.737 E(ELEC)=-44342.864 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=40.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-35444.108 grad(E)=1.463 E(BOND)=1145.176 E(ANGL)=393.723 | | E(DIHE)=3897.230 E(IMPR)=125.208 E(VDW )=3288.283 E(ELEC)=-44339.956 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=40.746 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-35450.033 grad(E)=0.937 E(BOND)=1143.221 E(ANGL)=392.991 | | E(DIHE)=3897.410 E(IMPR)=123.908 E(VDW )=3291.352 E(ELEC)=-44345.113 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=40.778 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-35450.350 grad(E)=1.132 E(BOND)=1143.051 E(ANGL)=393.035 | | E(DIHE)=3897.471 E(IMPR)=124.212 E(VDW )=3292.290 E(ELEC)=-44346.610 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=40.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-35454.419 grad(E)=1.061 E(BOND)=1140.953 E(ANGL)=392.524 | | E(DIHE)=3897.196 E(IMPR)=123.935 E(VDW )=3294.885 E(ELEC)=-44350.150 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=40.842 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-35454.451 grad(E)=1.159 E(BOND)=1140.824 E(ANGL)=392.522 | | E(DIHE)=3897.172 E(IMPR)=124.136 E(VDW )=3295.145 E(ELEC)=-44350.493 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=40.847 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-35458.324 grad(E)=1.003 E(BOND)=1140.248 E(ANGL)=392.833 | | E(DIHE)=3896.680 E(IMPR)=123.386 E(VDW )=3298.268 E(ELEC)=-44356.072 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=40.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-35458.336 grad(E)=0.948 E(BOND)=1140.223 E(ANGL)=392.781 | | E(DIHE)=3896.705 E(IMPR)=123.310 E(VDW )=3298.099 E(ELEC)=-44355.779 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=40.919 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-35461.638 grad(E)=0.832 E(BOND)=1141.184 E(ANGL)=392.930 | | E(DIHE)=3896.781 E(IMPR)=122.862 E(VDW )=3300.228 E(ELEC)=-44361.913 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=40.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-35461.902 grad(E)=1.086 E(BOND)=1141.771 E(ANGL)=393.129 | | E(DIHE)=3896.818 E(IMPR)=123.256 E(VDW )=3301.045 E(ELEC)=-44364.203 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=40.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-35465.672 grad(E)=1.032 E(BOND)=1144.173 E(ANGL)=393.459 | | E(DIHE)=3896.936 E(IMPR)=123.224 E(VDW )=3304.227 E(ELEC)=-44373.917 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=40.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-35465.684 grad(E)=1.093 E(BOND)=1144.367 E(ANGL)=393.512 | | E(DIHE)=3896.944 E(IMPR)=123.349 E(VDW )=3304.425 E(ELEC)=-44374.505 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=40.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-35470.264 grad(E)=0.831 E(BOND)=1145.329 E(ANGL)=392.683 | | E(DIHE)=3896.740 E(IMPR)=123.174 E(VDW )=3308.071 E(ELEC)=-44382.495 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=41.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-35470.477 grad(E)=1.011 E(BOND)=1145.829 E(ANGL)=392.644 | | E(DIHE)=3896.695 E(IMPR)=123.661 E(VDW )=3309.079 E(ELEC)=-44384.628 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=41.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-35474.190 grad(E)=1.237 E(BOND)=1145.255 E(ANGL)=391.389 | | E(DIHE)=3896.480 E(IMPR)=124.099 E(VDW )=3313.446 E(ELEC)=-44391.158 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=41.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-35474.224 grad(E)=1.126 E(BOND)=1145.216 E(ANGL)=391.440 | | E(DIHE)=3896.497 E(IMPR)=123.867 E(VDW )=3313.054 E(ELEC)=-44390.586 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=41.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-35476.496 grad(E)=1.377 E(BOND)=1145.683 E(ANGL)=390.950 | | E(DIHE)=3896.409 E(IMPR)=124.641 E(VDW )=3317.180 E(ELEC)=-44397.683 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=41.095 | | 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= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-35476.913 grad(E)=0.935 E(BOND)=1145.372 E(ANGL)=390.978 | | E(DIHE)=3896.429 E(IMPR)=123.684 E(VDW )=3315.992 E(ELEC)=-44395.679 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=41.082 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-35479.810 grad(E)=0.668 E(BOND)=1145.723 E(ANGL)=390.802 | | E(DIHE)=3896.599 E(IMPR)=123.212 E(VDW )=3318.061 E(ELEC)=-44400.493 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=41.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-35481.155 grad(E)=0.942 E(BOND)=1146.979 E(ANGL)=391.061 | | E(DIHE)=3896.845 E(IMPR)=123.549 E(VDW )=3320.813 E(ELEC)=-44406.689 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=41.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-35483.754 grad(E)=1.430 E(BOND)=1148.013 E(ANGL)=391.953 | | E(DIHE)=3897.380 E(IMPR)=123.896 E(VDW )=3325.943 E(ELEC)=-44417.328 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=41.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-35484.213 grad(E)=0.997 E(BOND)=1147.506 E(ANGL)=391.549 | | E(DIHE)=3897.224 E(IMPR)=123.035 E(VDW )=3324.479 E(ELEC)=-44414.362 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=41.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-35487.591 grad(E)=0.778 E(BOND)=1146.783 E(ANGL)=391.815 | | E(DIHE)=3897.031 E(IMPR)=122.473 E(VDW )=3328.303 E(ELEC)=-44420.424 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=41.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-35487.629 grad(E)=0.861 E(BOND)=1146.798 E(ANGL)=391.908 | | E(DIHE)=3897.011 E(IMPR)=122.585 E(VDW )=3328.762 E(ELEC)=-44421.133 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=41.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-35490.431 grad(E)=0.895 E(BOND)=1144.770 E(ANGL)=391.297 | | E(DIHE)=3896.839 E(IMPR)=122.498 E(VDW )=3332.013 E(ELEC)=-44424.208 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=41.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-35490.459 grad(E)=0.989 E(BOND)=1144.604 E(ANGL)=391.272 | | E(DIHE)=3896.823 E(IMPR)=122.656 E(VDW )=3332.380 E(ELEC)=-44424.548 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=41.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-35493.038 grad(E)=0.926 E(BOND)=1143.007 E(ANGL)=390.887 | | E(DIHE)=3896.675 E(IMPR)=122.614 E(VDW )=3336.016 E(ELEC)=-44428.485 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=41.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-35493.059 grad(E)=0.847 E(BOND)=1143.091 E(ANGL)=390.887 | | E(DIHE)=3896.686 E(IMPR)=122.474 E(VDW )=3335.713 E(ELEC)=-44428.164 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=41.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-35495.588 grad(E)=0.604 E(BOND)=1143.059 E(ANGL)=391.101 | | E(DIHE)=3896.576 E(IMPR)=122.112 E(VDW )=3338.203 E(ELEC)=-44432.841 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=40.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-35495.894 grad(E)=0.799 E(BOND)=1143.292 E(ANGL)=391.364 | | E(DIHE)=3896.537 E(IMPR)=122.406 E(VDW )=3339.447 E(ELEC)=-44435.123 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=40.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-35497.760 grad(E)=1.168 E(BOND)=1144.602 E(ANGL)=392.258 | | E(DIHE)=3896.390 E(IMPR)=122.900 E(VDW )=3342.777 E(ELEC)=-44442.843 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=40.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-35497.895 grad(E)=0.913 E(BOND)=1144.234 E(ANGL)=392.004 | | E(DIHE)=3896.418 E(IMPR)=122.464 E(VDW )=3342.079 E(ELEC)=-44441.252 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=40.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-35500.004 grad(E)=0.718 E(BOND)=1145.350 E(ANGL)=392.467 | | E(DIHE)=3896.271 E(IMPR)=122.230 E(VDW )=3344.672 E(ELEC)=-44447.115 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=40.894 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-35500.010 grad(E)=0.757 E(BOND)=1145.437 E(ANGL)=392.508 | | E(DIHE)=3896.263 E(IMPR)=122.287 E(VDW )=3344.822 E(ELEC)=-44447.449 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=40.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-35502.237 grad(E)=0.542 E(BOND)=1145.544 E(ANGL)=391.992 | | E(DIHE)=3896.195 E(IMPR)=121.846 E(VDW )=3346.728 E(ELEC)=-44450.622 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=40.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-35503.101 grad(E)=0.776 E(BOND)=1146.190 E(ANGL)=391.761 | | E(DIHE)=3896.136 E(IMPR)=122.002 E(VDW )=3348.920 E(ELEC)=-44454.169 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=40.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-35505.281 grad(E)=1.155 E(BOND)=1147.350 E(ANGL)=390.802 | | E(DIHE)=3896.042 E(IMPR)=122.651 E(VDW )=3353.406 E(ELEC)=-44461.709 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=40.816 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-35505.489 grad(E)=0.875 E(BOND)=1146.933 E(ANGL)=390.920 | | E(DIHE)=3896.060 E(IMPR)=122.086 E(VDW )=3352.367 E(ELEC)=-44459.997 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=40.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-35507.957 grad(E)=0.698 E(BOND)=1148.679 E(ANGL)=390.870 | | E(DIHE)=3896.100 E(IMPR)=121.818 E(VDW )=3356.142 E(ELEC)=-44467.826 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=40.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-35507.959 grad(E)=0.722 E(BOND)=1148.761 E(ANGL)=390.882 | | E(DIHE)=3896.102 E(IMPR)=121.854 E(VDW )=3356.276 E(ELEC)=-44468.099 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=40.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-35510.204 grad(E)=0.604 E(BOND)=1149.924 E(ANGL)=391.449 | | E(DIHE)=3895.967 E(IMPR)=121.731 E(VDW )=3359.115 E(ELEC)=-44474.610 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=40.773 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-35510.487 grad(E)=0.832 E(BOND)=1150.767 E(ANGL)=391.893 | | E(DIHE)=3895.906 E(IMPR)=122.045 E(VDW )=3360.569 E(ELEC)=-44477.880 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-35511.611 grad(E)=1.292 E(BOND)=1151.955 E(ANGL)=392.410 | | E(DIHE)=3895.665 E(IMPR)=122.764 E(VDW )=3365.059 E(ELEC)=-44485.670 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=40.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-35512.112 grad(E)=0.776 E(BOND)=1151.385 E(ANGL)=392.141 | | E(DIHE)=3895.747 E(IMPR)=121.864 E(VDW )=3363.439 E(ELEC)=-44482.893 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=40.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-35514.107 grad(E)=0.545 E(BOND)=1150.684 E(ANGL)=391.522 | | E(DIHE)=3895.684 E(IMPR)=121.504 E(VDW )=3365.976 E(ELEC)=-44485.702 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=40.778 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-35514.514 grad(E)=0.750 E(BOND)=1150.481 E(ANGL)=391.280 | | E(DIHE)=3895.646 E(IMPR)=121.704 E(VDW )=3367.778 E(ELEC)=-44487.655 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=40.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-35516.367 grad(E)=1.027 E(BOND)=1149.359 E(ANGL)=390.883 | | E(DIHE)=3895.574 E(IMPR)=121.919 E(VDW )=3371.919 E(ELEC)=-44492.306 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=40.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-35516.425 grad(E)=0.867 E(BOND)=1149.463 E(ANGL)=390.898 | | E(DIHE)=3895.583 E(IMPR)=121.674 E(VDW )=3371.298 E(ELEC)=-44491.619 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=40.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-35518.406 grad(E)=0.714 E(BOND)=1148.814 E(ANGL)=391.102 | | E(DIHE)=3895.518 E(IMPR)=121.333 E(VDW )=3374.969 E(ELEC)=-44496.438 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=40.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-35518.409 grad(E)=0.741 E(BOND)=1148.805 E(ANGL)=391.120 | | E(DIHE)=3895.516 E(IMPR)=121.364 E(VDW )=3375.111 E(ELEC)=-44496.622 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=40.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-35520.379 grad(E)=0.526 E(BOND)=1148.875 E(ANGL)=391.592 | | E(DIHE)=3895.396 E(IMPR)=120.922 E(VDW )=3378.041 E(ELEC)=-44501.547 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=40.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-35520.675 grad(E)=0.708 E(BOND)=1149.128 E(ANGL)=392.008 | | E(DIHE)=3895.337 E(IMPR)=121.081 E(VDW )=3379.719 E(ELEC)=-44504.322 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=41.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-35522.401 grad(E)=0.875 E(BOND)=1149.221 E(ANGL)=392.117 | | E(DIHE)=3895.104 E(IMPR)=121.442 E(VDW )=3383.992 E(ELEC)=-44510.791 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=41.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-35522.450 grad(E)=0.744 E(BOND)=1149.143 E(ANGL)=392.062 | | E(DIHE)=3895.135 E(IMPR)=121.214 E(VDW )=3383.379 E(ELEC)=-44509.874 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=41.084 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-35524.338 grad(E)=0.604 E(BOND)=1148.690 E(ANGL)=391.478 | | E(DIHE)=3895.063 E(IMPR)=120.920 E(VDW )=3386.994 E(ELEC)=-44514.102 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=41.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-35524.345 grad(E)=0.643 E(BOND)=1148.689 E(ANGL)=391.459 | | E(DIHE)=3895.059 E(IMPR)=120.963 E(VDW )=3387.241 E(ELEC)=-44514.387 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=41.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-35526.060 grad(E)=0.657 E(BOND)=1148.318 E(ANGL)=390.996 | | E(DIHE)=3895.059 E(IMPR)=120.948 E(VDW )=3390.158 E(ELEC)=-44518.142 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=41.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-35526.142 grad(E)=0.816 E(BOND)=1148.316 E(ANGL)=390.936 | | E(DIHE)=3895.062 E(IMPR)=121.144 E(VDW )=3390.953 E(ELEC)=-44519.152 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=41.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-35527.657 grad(E)=0.789 E(BOND)=1149.126 E(ANGL)=391.101 | | E(DIHE)=3895.118 E(IMPR)=120.968 E(VDW )=3394.686 E(ELEC)=-44525.259 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=41.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-35527.695 grad(E)=0.673 E(BOND)=1148.967 E(ANGL)=391.049 | | E(DIHE)=3895.109 E(IMPR)=120.836 E(VDW )=3394.176 E(ELEC)=-44524.434 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=41.287 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-35529.225 grad(E)=0.501 E(BOND)=1150.055 E(ANGL)=391.426 | | E(DIHE)=3895.032 E(IMPR)=120.731 E(VDW )=3396.255 E(ELEC)=-44529.364 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=41.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-35529.617 grad(E)=0.727 E(BOND)=1151.192 E(ANGL)=391.890 | | E(DIHE)=3894.978 E(IMPR)=121.069 E(VDW )=3397.988 E(ELEC)=-44533.416 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=41.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-35530.887 grad(E)=1.003 E(BOND)=1153.233 E(ANGL)=392.603 | | E(DIHE)=3894.806 E(IMPR)=121.456 E(VDW )=3401.733 E(ELEC)=-44541.486 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=41.374 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-35531.052 grad(E)=0.726 E(BOND)=1152.630 E(ANGL)=392.367 | | E(DIHE)=3894.847 E(IMPR)=121.030 E(VDW )=3400.777 E(ELEC)=-44539.447 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=41.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-35532.800 grad(E)=0.541 E(BOND)=1152.839 E(ANGL)=392.157 | | E(DIHE)=3894.799 E(IMPR)=120.852 E(VDW )=3403.476 E(ELEC)=-44543.665 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=41.375 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-35532.889 grad(E)=0.663 E(BOND)=1152.992 E(ANGL)=392.165 | | E(DIHE)=3894.790 E(IMPR)=121.023 E(VDW )=3404.245 E(ELEC)=-44544.849 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=41.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-35534.666 grad(E)=0.562 E(BOND)=1152.322 E(ANGL)=391.409 | | E(DIHE)=3894.855 E(IMPR)=120.862 E(VDW )=3407.144 E(ELEC)=-44547.980 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=41.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-35534.713 grad(E)=0.657 E(BOND)=1152.278 E(ANGL)=391.316 | | E(DIHE)=3894.870 E(IMPR)=120.972 E(VDW )=3407.705 E(ELEC)=-44548.576 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=41.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-35536.129 grad(E)=0.859 E(BOND)=1152.126 E(ANGL)=391.012 | | E(DIHE)=3895.007 E(IMPR)=121.200 E(VDW )=3411.059 E(ELEC)=-44553.264 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=41.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-35536.195 grad(E)=0.700 E(BOND)=1152.089 E(ANGL)=391.030 | | E(DIHE)=3894.982 E(IMPR)=120.960 E(VDW )=3410.469 E(ELEC)=-44552.452 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=41.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-35538.076 grad(E)=0.509 E(BOND)=1152.507 E(ANGL)=391.482 | | E(DIHE)=3894.850 E(IMPR)=120.742 E(VDW )=3413.196 E(ELEC)=-44557.585 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=41.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-35538.224 grad(E)=0.647 E(BOND)=1152.822 E(ANGL)=391.760 | | E(DIHE)=3894.806 E(IMPR)=120.903 E(VDW )=3414.218 E(ELEC)=-44559.474 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=41.331 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-35539.692 grad(E)=0.925 E(BOND)=1152.683 E(ANGL)=392.156 | | E(DIHE)=3894.819 E(IMPR)=121.488 E(VDW )=3417.327 E(ELEC)=-44564.796 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=41.322 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-35539.728 grad(E)=0.797 E(BOND)=1152.653 E(ANGL)=392.074 | | E(DIHE)=3894.816 E(IMPR)=121.269 E(VDW )=3416.909 E(ELEC)=-44564.091 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=41.323 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-35541.294 grad(E)=0.575 E(BOND)=1152.143 E(ANGL)=391.913 | | E(DIHE)=3894.910 E(IMPR)=121.202 E(VDW )=3419.618 E(ELEC)=-44567.669 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=41.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-35541.297 grad(E)=0.599 E(BOND)=1152.137 E(ANGL)=391.916 | | E(DIHE)=3894.914 E(IMPR)=121.236 E(VDW )=3419.738 E(ELEC)=-44567.826 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=41.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-35542.553 grad(E)=0.462 E(BOND)=1151.416 E(ANGL)=391.219 | | E(DIHE)=3894.903 E(IMPR)=121.182 E(VDW )=3421.429 E(ELEC)=-44569.331 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=41.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-35542.816 grad(E)=0.665 E(BOND)=1151.065 E(ANGL)=390.831 | | E(DIHE)=3894.902 E(IMPR)=121.469 E(VDW )=3422.646 E(ELEC)=-44570.397 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=41.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-35543.741 grad(E)=0.902 E(BOND)=1151.165 E(ANGL)=390.498 | | E(DIHE)=3894.840 E(IMPR)=121.535 E(VDW )=3425.669 E(ELEC)=-44574.230 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=41.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-35543.908 grad(E)=0.621 E(BOND)=1151.059 E(ANGL)=390.541 | | E(DIHE)=3894.855 E(IMPR)=121.233 E(VDW )=3424.813 E(ELEC)=-44573.156 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=41.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-35545.200 grad(E)=0.439 E(BOND)=1151.724 E(ANGL)=390.828 | | E(DIHE)=3894.786 E(IMPR)=120.836 E(VDW )=3426.686 E(ELEC)=-44576.811 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=41.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-35545.384 grad(E)=0.588 E(BOND)=1152.220 E(ANGL)=391.070 | | E(DIHE)=3894.753 E(IMPR)=120.896 E(VDW )=3427.719 E(ELEC)=-44578.801 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=41.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-35546.923 grad(E)=0.543 E(BOND)=1153.573 E(ANGL)=391.775 | | E(DIHE)=3894.772 E(IMPR)=120.569 E(VDW )=3430.220 E(ELEC)=-44584.567 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=41.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-35546.966 grad(E)=0.639 E(BOND)=1153.914 E(ANGL)=391.960 | | E(DIHE)=3894.778 E(IMPR)=120.633 E(VDW )=3430.720 E(ELEC)=-44585.704 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=41.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-35548.219 grad(E)=0.757 E(BOND)=1154.849 E(ANGL)=391.799 | | E(DIHE)=3894.682 E(IMPR)=120.914 E(VDW )=3433.609 E(ELEC)=-44590.843 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=41.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-35548.276 grad(E)=0.617 E(BOND)=1154.632 E(ANGL)=391.792 | | E(DIHE)=3894.698 E(IMPR)=120.695 E(VDW )=3433.107 E(ELEC)=-44589.961 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=41.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-35549.670 grad(E)=0.535 E(BOND)=1154.658 E(ANGL)=390.857 | | E(DIHE)=3894.648 E(IMPR)=120.795 E(VDW )=3435.293 E(ELEC)=-44592.758 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=41.466 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-35549.699 grad(E)=0.616 E(BOND)=1154.719 E(ANGL)=390.736 | | E(DIHE)=3894.641 E(IMPR)=120.912 E(VDW )=3435.665 E(ELEC)=-44593.227 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=41.476 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-35550.502 grad(E)=0.983 E(BOND)=1154.875 E(ANGL)=390.227 | | E(DIHE)=3894.467 E(IMPR)=121.733 E(VDW )=3438.116 E(ELEC)=-44596.807 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=41.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-35550.690 grad(E)=0.659 E(BOND)=1154.763 E(ANGL)=390.338 | | E(DIHE)=3894.518 E(IMPR)=121.175 E(VDW )=3437.368 E(ELEC)=-44595.725 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=41.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-35552.001 grad(E)=0.421 E(BOND)=1155.000 E(ANGL)=390.480 | | E(DIHE)=3894.317 E(IMPR)=121.121 E(VDW )=3438.985 E(ELEC)=-44598.784 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=41.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-35552.155 grad(E)=0.536 E(BOND)=1155.252 E(ANGL)=390.638 | | E(DIHE)=3894.226 E(IMPR)=121.313 E(VDW )=3439.771 E(ELEC)=-44600.245 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=41.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-35553.436 grad(E)=0.431 E(BOND)=1155.449 E(ANGL)=390.999 | | E(DIHE)=3894.229 E(IMPR)=121.225 E(VDW )=3441.211 E(ELEC)=-44603.495 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=41.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-35553.582 grad(E)=0.581 E(BOND)=1155.676 E(ANGL)=391.253 | | E(DIHE)=3894.236 E(IMPR)=121.395 E(VDW )=3441.899 E(ELEC)=-44605.020 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=41.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-35554.464 grad(E)=0.880 E(BOND)=1155.404 E(ANGL)=391.279 | | E(DIHE)=3894.493 E(IMPR)=121.442 E(VDW )=3443.917 E(ELEC)=-44608.110 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=41.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-35554.614 grad(E)=0.617 E(BOND)=1155.404 E(ANGL)=391.223 | | E(DIHE)=3894.420 E(IMPR)=121.173 E(VDW )=3443.353 E(ELEC)=-44607.259 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=41.787 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-35555.795 grad(E)=0.476 E(BOND)=1154.630 E(ANGL)=390.788 | | E(DIHE)=3894.467 E(IMPR)=120.925 E(VDW )=3444.690 E(ELEC)=-44608.409 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=41.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-35555.819 grad(E)=0.546 E(BOND)=1154.540 E(ANGL)=390.742 | | E(DIHE)=3894.477 E(IMPR)=120.980 E(VDW )=3444.917 E(ELEC)=-44608.600 | | E(HARM)=0.000 E(CDIH)=5.283 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-35556.990 grad(E)=0.446 E(BOND)=1153.983 E(ANGL)=390.433 | | E(DIHE)=3894.356 E(IMPR)=120.919 E(VDW )=3446.101 E(ELEC)=-44609.870 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=41.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-35557.062 grad(E)=0.561 E(BOND)=1153.886 E(ANGL)=390.387 | | E(DIHE)=3894.320 E(IMPR)=121.050 E(VDW )=3446.484 E(ELEC)=-44610.271 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=41.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-35558.062 grad(E)=0.667 E(BOND)=1154.302 E(ANGL)=390.566 | | E(DIHE)=3894.291 E(IMPR)=121.404 E(VDW )=3448.070 E(ELEC)=-44613.735 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=41.819 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-35558.102 grad(E)=0.551 E(BOND)=1154.190 E(ANGL)=390.509 | | E(DIHE)=3894.295 E(IMPR)=121.222 E(VDW )=3447.807 E(ELEC)=-44613.170 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=41.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-35559.259 grad(E)=0.447 E(BOND)=1154.996 E(ANGL)=390.814 | | E(DIHE)=3894.551 E(IMPR)=121.085 E(VDW )=3449.083 E(ELEC)=-44616.824 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=41.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-35559.289 grad(E)=0.521 E(BOND)=1155.203 E(ANGL)=390.904 | | E(DIHE)=3894.601 E(IMPR)=121.148 E(VDW )=3449.325 E(ELEC)=-44617.508 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=41.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-35560.151 grad(E)=0.771 E(BOND)=1155.579 E(ANGL)=390.950 | | E(DIHE)=3894.605 E(IMPR)=121.418 E(VDW )=3450.770 E(ELEC)=-44620.432 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=41.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-35560.183 grad(E)=0.642 E(BOND)=1155.485 E(ANGL)=390.921 | | E(DIHE)=3894.603 E(IMPR)=121.266 E(VDW )=3450.536 E(ELEC)=-44619.964 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=41.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-35561.212 grad(E)=0.422 E(BOND)=1155.657 E(ANGL)=390.849 | | E(DIHE)=3894.509 E(IMPR)=121.082 E(VDW )=3451.805 E(ELEC)=-44622.002 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=41.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-35561.235 grad(E)=0.482 E(BOND)=1155.728 E(ANGL)=390.863 | | E(DIHE)=3894.494 E(IMPR)=121.133 E(VDW )=3452.032 E(ELEC)=-44622.361 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=41.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-35562.146 grad(E)=0.353 E(BOND)=1155.576 E(ANGL)=390.544 | | E(DIHE)=3894.636 E(IMPR)=120.960 E(VDW )=3452.870 E(ELEC)=-44623.566 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=41.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-35562.493 grad(E)=0.516 E(BOND)=1155.635 E(ANGL)=390.334 | | E(DIHE)=3894.799 E(IMPR)=121.015 E(VDW )=3453.814 E(ELEC)=-44624.896 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=41.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-35563.119 grad(E)=0.865 E(BOND)=1156.468 E(ANGL)=390.438 | | E(DIHE)=3895.050 E(IMPR)=121.320 E(VDW )=3455.487 E(ELEC)=-44628.733 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=41.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-35563.330 grad(E)=0.550 E(BOND)=1156.115 E(ANGL)=390.355 | | E(DIHE)=3894.964 E(IMPR)=120.935 E(VDW )=3454.921 E(ELEC)=-44627.454 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=41.562 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-35564.327 grad(E)=0.429 E(BOND)=1156.851 E(ANGL)=390.730 | | E(DIHE)=3894.898 E(IMPR)=120.812 E(VDW )=3455.951 E(ELEC)=-44630.457 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=41.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-35564.364 grad(E)=0.513 E(BOND)=1157.076 E(ANGL)=390.850 | | E(DIHE)=3894.885 E(IMPR)=120.885 E(VDW )=3456.197 E(ELEC)=-44631.161 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=41.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-35565.282 grad(E)=0.521 E(BOND)=1157.259 E(ANGL)=390.925 | | E(DIHE)=3894.696 E(IMPR)=121.047 E(VDW )=3457.179 E(ELEC)=-44633.320 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=41.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-35565.283 grad(E)=0.529 E(BOND)=1157.265 E(ANGL)=390.929 | | E(DIHE)=3894.693 E(IMPR)=121.059 E(VDW )=3457.196 E(ELEC)=-44633.357 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=41.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-35566.120 grad(E)=0.547 E(BOND)=1156.724 E(ANGL)=390.673 | | E(DIHE)=3894.708 E(IMPR)=121.069 E(VDW )=3458.053 E(ELEC)=-44634.275 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=41.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-35566.126 grad(E)=0.501 E(BOND)=1156.752 E(ANGL)=390.684 | | E(DIHE)=3894.707 E(IMPR)=121.023 E(VDW )=3457.981 E(ELEC)=-44634.201 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=41.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-35567.028 grad(E)=0.431 E(BOND)=1155.993 E(ANGL)=390.464 | | E(DIHE)=3894.750 E(IMPR)=120.802 E(VDW )=3458.526 E(ELEC)=-44634.480 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=41.634 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-35567.063 grad(E)=0.521 E(BOND)=1155.858 E(ANGL)=390.437 | | E(DIHE)=3894.762 E(IMPR)=120.848 E(VDW )=3458.660 E(ELEC)=-44634.545 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=41.638 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-35567.689 grad(E)=0.732 E(BOND)=1155.501 E(ANGL)=390.674 | | E(DIHE)=3894.699 E(IMPR)=121.041 E(VDW )=3459.236 E(ELEC)=-44635.755 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=41.649 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-35567.767 grad(E)=0.535 E(BOND)=1155.550 E(ANGL)=390.590 | | E(DIHE)=3894.714 E(IMPR)=120.833 E(VDW )=3459.089 E(ELEC)=-44635.455 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=41.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-35568.659 grad(E)=0.353 E(BOND)=1155.630 E(ANGL)=391.018 | | E(DIHE)=3894.711 E(IMPR)=120.572 E(VDW )=3459.547 E(ELEC)=-44637.063 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=41.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-35568.727 grad(E)=0.440 E(BOND)=1155.730 E(ANGL)=391.219 | | E(DIHE)=3894.713 E(IMPR)=120.603 E(VDW )=3459.720 E(ELEC)=-44637.647 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=41.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-35569.620 grad(E)=0.336 E(BOND)=1155.713 E(ANGL)=391.324 | | E(DIHE)=3894.799 E(IMPR)=120.430 E(VDW )=3460.194 E(ELEC)=-44639.015 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=41.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-35569.769 grad(E)=0.469 E(BOND)=1155.836 E(ANGL)=391.467 | | E(DIHE)=3894.855 E(IMPR)=120.478 E(VDW )=3460.492 E(ELEC)=-44639.844 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=41.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1251210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-35570.331 grad(E)=0.758 E(BOND)=1155.449 E(ANGL)=391.092 | | E(DIHE)=3894.882 E(IMPR)=120.796 E(VDW )=3461.143 E(ELEC)=-44640.625 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=41.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-35570.483 grad(E)=0.497 E(BOND)=1155.505 E(ANGL)=391.171 | | E(DIHE)=3894.872 E(IMPR)=120.483 E(VDW )=3460.932 E(ELEC)=-44640.381 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=41.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-35571.280 grad(E)=0.404 E(BOND)=1155.279 E(ANGL)=390.698 | | E(DIHE)=3894.905 E(IMPR)=120.369 E(VDW )=3461.313 E(ELEC)=-44640.750 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=41.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-35571.291 grad(E)=0.452 E(BOND)=1155.274 E(ANGL)=390.651 | | E(DIHE)=3894.910 E(IMPR)=120.403 E(VDW )=3461.365 E(ELEC)=-44640.798 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=41.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-35572.077 grad(E)=0.415 E(BOND)=1155.675 E(ANGL)=390.470 | | E(DIHE)=3894.884 E(IMPR)=120.381 E(VDW )=3461.676 E(ELEC)=-44642.043 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=41.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-35572.099 grad(E)=0.489 E(BOND)=1155.785 E(ANGL)=390.455 | | E(DIHE)=3894.881 E(IMPR)=120.452 E(VDW )=3461.740 E(ELEC)=-44642.289 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=41.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-35572.810 grad(E)=0.513 E(BOND)=1156.985 E(ANGL)=390.702 | | E(DIHE)=3894.752 E(IMPR)=120.595 E(VDW )=3462.110 E(ELEC)=-44644.838 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=41.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-35572.820 grad(E)=0.455 E(BOND)=1156.839 E(ANGL)=390.663 | | E(DIHE)=3894.765 E(IMPR)=120.528 E(VDW )=3462.069 E(ELEC)=-44644.567 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=41.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-35573.582 grad(E)=0.368 E(BOND)=1157.576 E(ANGL)=390.902 | | E(DIHE)=3894.669 E(IMPR)=120.397 E(VDW )=3462.324 E(ELEC)=-44646.347 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=41.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-35573.618 grad(E)=0.450 E(BOND)=1157.822 E(ANGL)=390.994 | | E(DIHE)=3894.644 E(IMPR)=120.449 E(VDW )=3462.397 E(ELEC)=-44646.828 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=41.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-35574.119 grad(E)=0.703 E(BOND)=1157.783 E(ANGL)=390.834 | | E(DIHE)=3894.747 E(IMPR)=120.501 E(VDW )=3462.605 E(ELEC)=-44647.510 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=41.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-35574.194 grad(E)=0.502 E(BOND)=1157.756 E(ANGL)=390.852 | | E(DIHE)=3894.719 E(IMPR)=120.349 E(VDW )=3462.547 E(ELEC)=-44647.330 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=41.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-35574.895 grad(E)=0.334 E(BOND)=1157.365 E(ANGL)=390.533 | | E(DIHE)=3894.833 E(IMPR)=120.144 E(VDW )=3462.657 E(ELEC)=-44647.345 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=41.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-35574.929 grad(E)=0.401 E(BOND)=1157.298 E(ANGL)=390.471 | | E(DIHE)=3894.866 E(IMPR)=120.171 E(VDW )=3462.691 E(ELEC)=-44647.347 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=41.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-35575.618 grad(E)=0.304 E(BOND)=1156.930 E(ANGL)=390.239 | | E(DIHE)=3894.876 E(IMPR)=120.081 E(VDW )=3462.850 E(ELEC)=-44647.518 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=41.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-35575.797 grad(E)=0.445 E(BOND)=1156.755 E(ANGL)=390.125 | | E(DIHE)=3894.887 E(IMPR)=120.158 E(VDW )=3462.991 E(ELEC)=-44647.656 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=41.712 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-35576.223 grad(E)=0.736 E(BOND)=1156.779 E(ANGL)=390.197 | | E(DIHE)=3895.022 E(IMPR)=120.389 E(VDW )=3463.332 E(ELEC)=-44648.896 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=41.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-35576.372 grad(E)=0.464 E(BOND)=1156.719 E(ANGL)=390.140 | | E(DIHE)=3894.975 E(IMPR)=120.113 E(VDW )=3463.212 E(ELEC)=-44648.480 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=41.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-35577.057 grad(E)=0.340 E(BOND)=1156.787 E(ANGL)=390.301 | | E(DIHE)=3895.057 E(IMPR)=120.009 E(VDW )=3463.408 E(ELEC)=-44649.562 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=41.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-35577.083 grad(E)=0.405 E(BOND)=1156.841 E(ANGL)=390.364 | | E(DIHE)=3895.078 E(IMPR)=120.048 E(VDW )=3463.457 E(ELEC)=-44649.817 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=41.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-35577.714 grad(E)=0.386 E(BOND)=1156.423 E(ANGL)=390.213 | | E(DIHE)=3895.162 E(IMPR)=120.001 E(VDW )=3463.545 E(ELEC)=-44649.982 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=41.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-35577.730 grad(E)=0.452 E(BOND)=1156.369 E(ANGL)=390.199 | | E(DIHE)=3895.178 E(IMPR)=120.051 E(VDW )=3463.563 E(ELEC)=-44650.012 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=41.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 131 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD11 15 LEU HD12 15 LEU HD13 R= 3.407 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.267 E(NOE)= 3.560 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.703 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.243 E(NOE)= 2.956 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.309 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.279 E(NOE)= 3.901 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 3 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 3 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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= 3.522 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.142 E(NOE)= 1.015 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.028 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.128 E(NOE)= 0.825 ========== spectrum 1 restraint 131 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD11 15 LEU HD12 15 LEU HD13 R= 3.407 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.267 E(NOE)= 3.560 ========== spectrum 1 restraint 169 ========== set-i-atoms 80 THR HN set-j-atoms 80 THR HG21 80 THR HG22 80 THR HG23 R= 3.555 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.195 E(NOE)= 1.911 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.329 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.179 E(NOE)= 1.608 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.807 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.107 E(NOE)= 0.572 ========== spectrum 1 restraint 337 ========== set-i-atoms 168 VAL HB set-j-atoms 169 LEU HN R= 4.031 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.131 E(NOE)= 0.864 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.248 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.168 E(NOE)= 1.412 ========== spectrum 1 restraint 570 ========== set-i-atoms 96 GLU HN set-j-atoms 119 ILE HG21 119 ILE HG22 119 ILE HG23 R= 5.481 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.111 E(NOE)= 0.611 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.915 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.125 E(NOE)= 0.778 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.512 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.142 E(NOE)= 1.008 ========== spectrum 1 restraint 700 ========== set-i-atoms 50 PHE HN set-j-atoms 70 GLU HN R= 4.655 NOE= 0.00 (- 0.00/+ 4.55) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 800 ========== set-i-atoms 74 LYS HD1 set-j-atoms 75 VAL HN R= 5.319 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.169 E(NOE)= 1.435 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.703 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.243 E(NOE)= 2.956 ========== spectrum 1 restraint 1205 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD11 15 LEU HD12 15 LEU HD13 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 2.859 NOE= 0.00 (- 0.00/+ 2.75) Delta= -0.109 E(NOE)= 0.589 ========== 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= 4.145 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.155 E(NOE)= 1.203 ========== 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= 4.885 NOE= 0.00 (- 0.00/+ 4.78) Delta= -0.105 E(NOE)= 0.550 ========== spectrum 1 restraint 1521 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 129 GLU HN R= 4.611 NOE= 0.00 (- 0.00/+ 4.47) Delta= -0.141 E(NOE)= 0.989 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.309 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.279 E(NOE)= 3.901 ========== spectrum 1 restraint 1639 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD21 86 ASN HD22 R= 4.383 NOE= 0.00 (- 0.00/+ 4.21) Delta= -0.173 E(NOE)= 1.504 ========== spectrum 1 restraint 1893 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 138 LEU HB1 138 LEU HB2 R= 4.262 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.152 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.112 E(NOE)= 0.622 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 22 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 22 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.204642E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.677 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.676697 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.274 1.329 -0.055 0.753 250.000 ( 53 N | 53 CA ) 1.401 1.458 -0.057 0.822 250.000 ( 53 CA | 53 C ) 1.474 1.525 -0.051 0.641 250.000 ( 52 C | 53 N ) 1.275 1.329 -0.054 0.722 250.000 ( 53 C | 54 N ) 1.272 1.329 -0.057 0.812 250.000 ( 111 CA | 111 C ) 1.468 1.525 -0.057 0.824 250.000 ( 111 C | 112 N ) 1.270 1.329 -0.059 0.865 250.000 ( 168 C | 169 N ) 1.268 1.329 -0.061 0.932 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.193636E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 C ) 105.459 111.140 -5.680 2.457 250.000 ( 5 HN | 5 N | 5 CA ) 114.151 119.237 -5.086 0.394 50.000 ( 5 N | 5 CA | 5 C ) 105.766 111.140 -5.374 2.199 250.000 ( 7 N | 7 CA | 7 CB ) 117.020 110.476 6.544 3.261 250.000 ( 15 CG | 15 CD1 | 15 HD13) 101.240 109.473 -8.232 1.032 50.000 ( 25 CB | 25 OG | 25 HG ) 102.727 109.497 -6.770 0.698 50.000 ( 38 CD | 38 NE | 38 HE ) 111.962 118.099 -6.137 0.574 50.000 ( 52 HH21| 52 NH2 | 52 HH22) 114.201 120.002 -5.800 0.512 50.000 ( 54 CG | 54 CD | 54 HD2 ) 103.636 108.724 -5.087 0.394 50.000 ( 55 N | 55 CA | 55 C ) 116.405 111.140 5.265 2.111 250.000 ( 55 CA | 55 CB | 55 CG ) 121.318 116.039 5.279 2.122 250.000 ( 56 N | 56 CA | 56 C ) 104.399 111.140 -6.741 3.461 250.000 ( 66 N | 66 CA | 66 C ) 106.089 111.140 -5.051 1.943 250.000 ( 80 HN | 80 N | 80 CA ) 113.785 119.237 -5.452 0.453 50.000 ( 104 HH11| 104 NH1 | 104 HH12) 114.301 120.002 -5.701 0.495 50.000 ( 105 C | 106 N | 106 HN ) 112.155 119.249 -7.094 0.766 50.000 ( 132 HN | 132 N | 132 CA ) 113.573 119.237 -5.664 0.489 50.000 ( 132 CG | 132 CD1 | 132 HD1 ) 114.200 119.454 -5.254 0.420 50.000 ( 137 CB | 137 CG | 137 HG2 ) 103.305 108.724 -5.419 0.447 50.000 ( 167 CD2 | 167 NE2 | 167 HE2 ) 118.703 125.505 -6.802 0.705 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.048 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04844 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 172.838 180.000 7.162 1.563 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) -167.554 180.000 -12.446 4.719 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 173.367 180.000 6.633 1.340 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -168.007 180.000 -11.993 4.381 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 173.844 180.000 6.156 1.154 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.209 180.000 -5.791 1.022 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.855 180.000 5.145 0.806 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.370 180.000 -7.630 1.774 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 173.960 180.000 6.040 1.111 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -174.043 180.000 -5.957 1.081 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -174.908 180.000 -5.092 0.790 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.764 180.000 -5.236 0.835 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -174.444 180.000 -5.556 0.940 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -174.528 180.000 -5.472 0.912 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -174.161 180.000 -5.839 1.039 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -171.703 180.000 -8.297 2.097 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) -174.364 180.000 -5.636 0.968 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -172.189 180.000 -7.811 1.858 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -167.152 180.000 -12.848 5.028 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -172.392 180.000 -7.608 1.763 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 169.239 180.000 10.761 3.528 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.070 180.000 -6.930 1.463 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 171.886 180.000 8.114 2.006 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.259 180.000 -5.741 1.004 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 173.810 180.000 6.190 1.167 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 174.827 180.000 5.173 0.815 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -173.047 180.000 -6.953 1.473 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -174.986 180.000 -5.014 0.766 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -172.788 180.000 -7.212 1.584 100.000 0 ( 121 CA | 121 C | 122 N | 122 CA ) -171.812 180.000 -8.188 2.042 100.000 0 ( 127 CA | 127 C | 128 N | 128 CA ) -173.352 180.000 -6.648 1.346 100.000 0 ( 156 CA | 156 C | 157 N | 157 CA ) 169.923 180.000 10.077 3.093 100.000 0 ( 167 CA | 167 C | 168 N | 168 CA ) 170.260 180.000 9.740 2.890 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 33 RMS deviation= 1.451 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.45059 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 33.0000 (real) X-PLOR> X-PLOR> if ($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 9424 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9424 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 264122 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-5906.636 grad(E)=2.575 E(BOND)=93.346 E(ANGL)=304.886 | | E(DIHE)=779.036 E(IMPR)=120.051 E(VDW )=-681.285 E(ELEC)=-6569.590 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=41.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 9424 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_11.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= 9424 current= 0 HEAP: maximum use= 3558450 current use= 822672 X-PLOR: total CPU time= 1866.8900 s X-PLOR: entry time at 11:32:53 4-Feb-06 X-PLOR: exit time at 12:04:01 4-Feb-06