XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 4-Feb-06 11:28:42 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_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.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_3.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -4547.88 COOR>REMARK E-NOE_restraints: 30.9531 COOR>REMARK E-CDIH_restraints: 7.63006 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.764208E-02 COOR>REMARK RMS-CDIH_restraints: 0.814031 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 20 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 11:31:59 created by user: COOR>ATOM 1 HA1 GLY 1 2.055 36.557 -2.209 1.00 38.27 COOR>ATOM 2 HA2 GLY 1 0.445 35.947 -2.561 1.00 38.27 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 31.787000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.547000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 46.892000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.941000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 21.915000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -39.671000 X-PLOR>evaluate ($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= 2797(MAXA= 36000) NBOND= 2830(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 176(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 3262(MAXB= 36000) NTHETA= 5330(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2797(MAXA= 36000) NBOND= 2830(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 176(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 3262(MAXB= 36000) NTHETA= 5330(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2797(MAXA= 36000) NBOND= 2830(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 176(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 3262(MAXB= 36000) NTHETA= 5330(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2797(MAXA= 36000) NBOND= 2830(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 176(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 3262(MAXB= 36000) NTHETA= 5330(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2872(MAXA= 36000) NBOND= 2880(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 201(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3312(MAXB= 36000) NTHETA= 5355(MAXT= 36000) NGRP= 417(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2971(MAXA= 36000) NBOND= 2946(MAXB= 36000) NTHETA= 5172(MAXT= 36000) NGRP= 234(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3619(MAXA= 36000) NBOND= 3378(MAXB= 36000) NTHETA= 5388(MAXT= 36000) NGRP= 450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2996(MAXB= 36000) NTHETA= 5197(MAXT= 36000) NGRP= 259(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3428(MAXB= 36000) NTHETA= 5413(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2996(MAXB= 36000) NTHETA= 5197(MAXT= 36000) NGRP= 259(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3428(MAXB= 36000) NTHETA= 5413(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3049(MAXA= 36000) NBOND= 2998(MAXB= 36000) NTHETA= 5198(MAXT= 36000) NGRP= 260(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3697(MAXA= 36000) NBOND= 3430(MAXB= 36000) NTHETA= 5414(MAXT= 36000) NGRP= 476(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 3060(MAXB= 36000) NTHETA= 5229(MAXT= 36000) NGRP= 291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3790(MAXA= 36000) NBOND= 3492(MAXB= 36000) NTHETA= 5445(MAXT= 36000) NGRP= 507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3262(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 5269(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3910(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 5485(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3271(MAXA= 36000) NBOND= 3146(MAXB= 36000) NTHETA= 5272(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3919(MAXA= 36000) NBOND= 3578(MAXB= 36000) NTHETA= 5488(MAXT= 36000) NGRP= 550(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3271(MAXA= 36000) NBOND= 3146(MAXB= 36000) NTHETA= 5272(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3919(MAXA= 36000) NBOND= 3578(MAXB= 36000) NTHETA= 5488(MAXT= 36000) NGRP= 550(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3271(MAXA= 36000) NBOND= 3146(MAXB= 36000) NTHETA= 5272(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3919(MAXA= 36000) NBOND= 3578(MAXB= 36000) NTHETA= 5488(MAXT= 36000) NGRP= 550(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3394(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 5313(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4042(MAXA= 36000) NBOND= 3660(MAXB= 36000) NTHETA= 5529(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3436(MAXA= 36000) NBOND= 3256(MAXB= 36000) NTHETA= 5327(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3688(MAXB= 36000) NTHETA= 5543(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3436(MAXA= 36000) NBOND= 3256(MAXB= 36000) NTHETA= 5327(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3688(MAXB= 36000) NTHETA= 5543(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3436(MAXA= 36000) NBOND= 3256(MAXB= 36000) NTHETA= 5327(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3688(MAXB= 36000) NTHETA= 5543(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3439(MAXA= 36000) NBOND= 3258(MAXB= 36000) NTHETA= 5328(MAXT= 36000) NGRP= 390(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3690(MAXB= 36000) NTHETA= 5544(MAXT= 36000) NGRP= 606(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3664(MAXA= 36000) NBOND= 3408(MAXB= 36000) NTHETA= 5403(MAXT= 36000) NGRP= 465(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4312(MAXA= 36000) NBOND= 3840(MAXB= 36000) NTHETA= 5619(MAXT= 36000) NGRP= 681(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3670(MAXA= 36000) NBOND= 3412(MAXB= 36000) NTHETA= 5405(MAXT= 36000) NGRP= 467(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4318(MAXA= 36000) NBOND= 3844(MAXB= 36000) NTHETA= 5621(MAXT= 36000) NGRP= 683(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3670(MAXA= 36000) NBOND= 3412(MAXB= 36000) NTHETA= 5405(MAXT= 36000) NGRP= 467(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4318(MAXA= 36000) NBOND= 3844(MAXB= 36000) NTHETA= 5621(MAXT= 36000) NGRP= 683(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3670(MAXA= 36000) NBOND= 3412(MAXB= 36000) NTHETA= 5405(MAXT= 36000) NGRP= 467(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4318(MAXA= 36000) NBOND= 3844(MAXB= 36000) NTHETA= 5621(MAXT= 36000) NGRP= 683(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3670(MAXA= 36000) NBOND= 3412(MAXB= 36000) NTHETA= 5405(MAXT= 36000) NGRP= 467(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4318(MAXA= 36000) NBOND= 3844(MAXB= 36000) NTHETA= 5621(MAXT= 36000) NGRP= 683(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3673(MAXA= 36000) NBOND= 3414(MAXB= 36000) NTHETA= 5406(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4321(MAXA= 36000) NBOND= 3846(MAXB= 36000) NTHETA= 5622(MAXT= 36000) NGRP= 684(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3673(MAXA= 36000) NBOND= 3414(MAXB= 36000) NTHETA= 5406(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4321(MAXA= 36000) NBOND= 3846(MAXB= 36000) NTHETA= 5622(MAXT= 36000) NGRP= 684(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3673(MAXA= 36000) NBOND= 3414(MAXB= 36000) NTHETA= 5406(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4321(MAXA= 36000) NBOND= 3846(MAXB= 36000) NTHETA= 5622(MAXT= 36000) NGRP= 684(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3745(MAXA= 36000) NBOND= 3462(MAXB= 36000) NTHETA= 5430(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3894(MAXB= 36000) NTHETA= 5646(MAXT= 36000) NGRP= 708(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3934(MAXA= 36000) NBOND= 3588(MAXB= 36000) NTHETA= 5493(MAXT= 36000) NGRP= 555(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 4020(MAXB= 36000) NTHETA= 5709(MAXT= 36000) NGRP= 771(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4027(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 5524(MAXT= 36000) NGRP= 586(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4675(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 5740(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4027(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 5524(MAXT= 36000) NGRP= 586(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4675(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 5740(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4027(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 5524(MAXT= 36000) NGRP= 586(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4675(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 5740(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 4372(MAXA= 36000) NBOND= 3880(MAXB= 36000) NTHETA= 5639(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5020(MAXA= 36000) NBOND= 4312(MAXB= 36000) NTHETA= 5855(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4576(MAXA= 36000) NBOND= 4016(MAXB= 36000) NTHETA= 5707(MAXT= 36000) NGRP= 769(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5224(MAXA= 36000) NBOND= 4448(MAXB= 36000) NTHETA= 5923(MAXT= 36000) NGRP= 985(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4774(MAXA= 36000) NBOND= 4148(MAXB= 36000) NTHETA= 5773(MAXT= 36000) NGRP= 835(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5422(MAXA= 36000) NBOND= 4580(MAXB= 36000) NTHETA= 5989(MAXT= 36000) NGRP= 1051(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4780(MAXA= 36000) NBOND= 4152(MAXB= 36000) NTHETA= 5775(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5428(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 5991(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4858(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 5801(MAXT= 36000) NGRP= 863(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5506(MAXA= 36000) NBOND= 4636(MAXB= 36000) NTHETA= 6017(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5056(MAXA= 36000) NBOND= 4336(MAXB= 36000) NTHETA= 5867(MAXT= 36000) NGRP= 929(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5704(MAXA= 36000) NBOND= 4768(MAXB= 36000) NTHETA= 6083(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5326(MAXA= 36000) NBOND= 4516(MAXB= 36000) NTHETA= 5957(MAXT= 36000) NGRP= 1019(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5974(MAXA= 36000) NBOND= 4948(MAXB= 36000) NTHETA= 6173(MAXT= 36000) NGRP= 1235(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5560(MAXA= 36000) NBOND= 4672(MAXB= 36000) NTHETA= 6035(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6208(MAXA= 36000) NBOND= 5104(MAXB= 36000) NTHETA= 6251(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5590(MAXA= 36000) NBOND= 4692(MAXB= 36000) NTHETA= 6045(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6238(MAXA= 36000) NBOND= 5124(MAXB= 36000) NTHETA= 6261(MAXT= 36000) NGRP= 1323(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5590(MAXA= 36000) NBOND= 4692(MAXB= 36000) NTHETA= 6045(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6238(MAXA= 36000) NBOND= 5124(MAXB= 36000) NTHETA= 6261(MAXT= 36000) NGRP= 1323(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5635(MAXA= 36000) NBOND= 4722(MAXB= 36000) NTHETA= 6060(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6283(MAXA= 36000) NBOND= 5154(MAXB= 36000) NTHETA= 6276(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4918(MAXB= 36000) NTHETA= 6158(MAXT= 36000) NGRP= 1220(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5350(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6073(MAXA= 36000) NBOND= 5014(MAXB= 36000) NTHETA= 6206(MAXT= 36000) NGRP= 1268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6721(MAXA= 36000) NBOND= 5446(MAXB= 36000) NTHETA= 6422(MAXT= 36000) NGRP= 1484(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6073(MAXA= 36000) NBOND= 5014(MAXB= 36000) NTHETA= 6206(MAXT= 36000) NGRP= 1268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6721(MAXA= 36000) NBOND= 5446(MAXB= 36000) NTHETA= 6422(MAXT= 36000) NGRP= 1484(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6073(MAXA= 36000) NBOND= 5014(MAXB= 36000) NTHETA= 6206(MAXT= 36000) NGRP= 1268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6721(MAXA= 36000) NBOND= 5446(MAXB= 36000) NTHETA= 6422(MAXT= 36000) NGRP= 1484(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6097(MAXA= 36000) NBOND= 5030(MAXB= 36000) NTHETA= 6214(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6745(MAXA= 36000) NBOND= 5462(MAXB= 36000) NTHETA= 6430(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6364(MAXA= 36000) NBOND= 5208(MAXB= 36000) NTHETA= 6303(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7012(MAXA= 36000) NBOND= 5640(MAXB= 36000) NTHETA= 6519(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6370(MAXA= 36000) NBOND= 5212(MAXB= 36000) NTHETA= 6305(MAXT= 36000) NGRP= 1367(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7018(MAXA= 36000) NBOND= 5644(MAXB= 36000) NTHETA= 6521(MAXT= 36000) NGRP= 1583(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6370(MAXA= 36000) NBOND= 5212(MAXB= 36000) NTHETA= 6305(MAXT= 36000) NGRP= 1367(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7018(MAXA= 36000) NBOND= 5644(MAXB= 36000) NTHETA= 6521(MAXT= 36000) NGRP= 1583(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6370(MAXA= 36000) NBOND= 5212(MAXB= 36000) NTHETA= 6305(MAXT= 36000) NGRP= 1367(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7018(MAXA= 36000) NBOND= 5644(MAXB= 36000) NTHETA= 6521(MAXT= 36000) NGRP= 1583(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6370(MAXA= 36000) NBOND= 5212(MAXB= 36000) NTHETA= 6305(MAXT= 36000) NGRP= 1367(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7018(MAXA= 36000) NBOND= 5644(MAXB= 36000) NTHETA= 6521(MAXT= 36000) NGRP= 1583(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7021(MAXA= 36000) NBOND= 5646(MAXB= 36000) NTHETA= 6522(MAXT= 36000) NGRP= 1584(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7021(MAXA= 36000) NBOND= 5646(MAXB= 36000) NTHETA= 6522(MAXT= 36000) NGRP= 1584(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7021(MAXA= 36000) NBOND= 5646(MAXB= 36000) NTHETA= 6522(MAXT= 36000) NGRP= 1584(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6478(MAXA= 36000) NBOND= 5284(MAXB= 36000) NTHETA= 6341(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7126(MAXA= 36000) NBOND= 5716(MAXB= 36000) NTHETA= 6557(MAXT= 36000) NGRP= 1619(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6700(MAXA= 36000) NBOND= 5432(MAXB= 36000) NTHETA= 6415(MAXT= 36000) NGRP= 1477(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7348(MAXA= 36000) NBOND= 5864(MAXB= 36000) NTHETA= 6631(MAXT= 36000) NGRP= 1693(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6778(MAXA= 36000) NBOND= 5484(MAXB= 36000) NTHETA= 6441(MAXT= 36000) NGRP= 1503(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7426(MAXA= 36000) NBOND= 5916(MAXB= 36000) NTHETA= 6657(MAXT= 36000) NGRP= 1719(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6778(MAXA= 36000) NBOND= 5484(MAXB= 36000) NTHETA= 6441(MAXT= 36000) NGRP= 1503(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7426(MAXA= 36000) NBOND= 5916(MAXB= 36000) NTHETA= 6657(MAXT= 36000) NGRP= 1719(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6778(MAXA= 36000) NBOND= 5484(MAXB= 36000) NTHETA= 6441(MAXT= 36000) NGRP= 1503(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7426(MAXA= 36000) NBOND= 5916(MAXB= 36000) NTHETA= 6657(MAXT= 36000) NGRP= 1719(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6961(MAXA= 36000) NBOND= 5606(MAXB= 36000) NTHETA= 6502(MAXT= 36000) NGRP= 1564(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6973(MAXA= 36000) NBOND= 5614(MAXB= 36000) NTHETA= 6506(MAXT= 36000) NGRP= 1568(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7621(MAXA= 36000) NBOND= 6046(MAXB= 36000) NTHETA= 6722(MAXT= 36000) NGRP= 1784(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7195(MAXA= 36000) NBOND= 5762(MAXB= 36000) NTHETA= 6580(MAXT= 36000) NGRP= 1642(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7843(MAXA= 36000) NBOND= 6194(MAXB= 36000) NTHETA= 6796(MAXT= 36000) NGRP= 1858(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7201(MAXA= 36000) NBOND= 5766(MAXB= 36000) NTHETA= 6582(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7849(MAXA= 36000) NBOND= 6198(MAXB= 36000) NTHETA= 6798(MAXT= 36000) NGRP= 1860(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7201(MAXA= 36000) NBOND= 5766(MAXB= 36000) NTHETA= 6582(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7849(MAXA= 36000) NBOND= 6198(MAXB= 36000) NTHETA= 6798(MAXT= 36000) NGRP= 1860(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7261(MAXA= 36000) NBOND= 5806(MAXB= 36000) NTHETA= 6602(MAXT= 36000) NGRP= 1664(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7909(MAXA= 36000) NBOND= 6238(MAXB= 36000) NTHETA= 6818(MAXT= 36000) NGRP= 1880(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7486(MAXA= 36000) NBOND= 5956(MAXB= 36000) NTHETA= 6677(MAXT= 36000) NGRP= 1739(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8134(MAXA= 36000) NBOND= 6388(MAXB= 36000) NTHETA= 6893(MAXT= 36000) NGRP= 1955(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7693(MAXA= 36000) NBOND= 6094(MAXB= 36000) NTHETA= 6746(MAXT= 36000) NGRP= 1808(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8341(MAXA= 36000) NBOND= 6526(MAXB= 36000) NTHETA= 6962(MAXT= 36000) NGRP= 2024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7693(MAXA= 36000) NBOND= 6094(MAXB= 36000) NTHETA= 6746(MAXT= 36000) NGRP= 1808(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8341(MAXA= 36000) NBOND= 6526(MAXB= 36000) NTHETA= 6962(MAXT= 36000) NGRP= 2024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7693(MAXA= 36000) NBOND= 6094(MAXB= 36000) NTHETA= 6746(MAXT= 36000) NGRP= 1808(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8341(MAXA= 36000) NBOND= 6526(MAXB= 36000) NTHETA= 6962(MAXT= 36000) NGRP= 2024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7693(MAXA= 36000) NBOND= 6094(MAXB= 36000) NTHETA= 6746(MAXT= 36000) NGRP= 1808(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8341(MAXA= 36000) NBOND= 6526(MAXB= 36000) NTHETA= 6962(MAXT= 36000) NGRP= 2024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7846(MAXA= 36000) NBOND= 6196(MAXB= 36000) NTHETA= 6797(MAXT= 36000) NGRP= 1859(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8494(MAXA= 36000) NBOND= 6628(MAXB= 36000) NTHETA= 7013(MAXT= 36000) NGRP= 2075(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8050(MAXA= 36000) NBOND= 6332(MAXB= 36000) NTHETA= 6865(MAXT= 36000) NGRP= 1927(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8698(MAXA= 36000) NBOND= 6764(MAXB= 36000) NTHETA= 7081(MAXT= 36000) NGRP= 2143(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8050(MAXA= 36000) NBOND= 6332(MAXB= 36000) NTHETA= 6865(MAXT= 36000) NGRP= 1927(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8698(MAXA= 36000) NBOND= 6764(MAXB= 36000) NTHETA= 7081(MAXT= 36000) NGRP= 2143(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8050(MAXA= 36000) NBOND= 6332(MAXB= 36000) NTHETA= 6865(MAXT= 36000) NGRP= 1927(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8698(MAXA= 36000) NBOND= 6764(MAXB= 36000) NTHETA= 7081(MAXT= 36000) NGRP= 2143(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8050(MAXA= 36000) NBOND= 6332(MAXB= 36000) NTHETA= 6865(MAXT= 36000) NGRP= 1927(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8698(MAXA= 36000) NBOND= 6764(MAXB= 36000) NTHETA= 7081(MAXT= 36000) NGRP= 2143(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8068(MAXA= 36000) NBOND= 6344(MAXB= 36000) NTHETA= 6871(MAXT= 36000) NGRP= 1933(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8716(MAXA= 36000) NBOND= 6776(MAXB= 36000) NTHETA= 7087(MAXT= 36000) NGRP= 2149(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8140(MAXA= 36000) NBOND= 6392(MAXB= 36000) NTHETA= 6895(MAXT= 36000) NGRP= 1957(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8140(MAXA= 36000) NBOND= 6392(MAXB= 36000) NTHETA= 6895(MAXT= 36000) NGRP= 1957(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8140(MAXA= 36000) NBOND= 6392(MAXB= 36000) NTHETA= 6895(MAXT= 36000) NGRP= 1957(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8140(MAXA= 36000) NBOND= 6392(MAXB= 36000) NTHETA= 6895(MAXT= 36000) NGRP= 1957(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8140(MAXA= 36000) NBOND= 6392(MAXB= 36000) NTHETA= 6895(MAXT= 36000) NGRP= 1957(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8140(MAXA= 36000) NBOND= 6392(MAXB= 36000) NTHETA= 6895(MAXT= 36000) NGRP= 1957(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8140(MAXA= 36000) NBOND= 6392(MAXB= 36000) NTHETA= 6895(MAXT= 36000) NGRP= 1957(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8140(MAXA= 36000) NBOND= 6392(MAXB= 36000) NTHETA= 6895(MAXT= 36000) NGRP= 1957(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8791(MAXA= 36000) NBOND= 6826(MAXB= 36000) NTHETA= 7112(MAXT= 36000) NGRP= 2174(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8200(MAXA= 36000) NBOND= 6432(MAXB= 36000) NTHETA= 6915(MAXT= 36000) NGRP= 1977(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8848(MAXA= 36000) NBOND= 6864(MAXB= 36000) NTHETA= 7131(MAXT= 36000) NGRP= 2193(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 8281(MAXA= 36000) NBOND= 6486(MAXB= 36000) NTHETA= 6942(MAXT= 36000) NGRP= 2004(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8929(MAXA= 36000) NBOND= 6918(MAXB= 36000) NTHETA= 7158(MAXT= 36000) NGRP= 2220(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8497(MAXA= 36000) NBOND= 6630(MAXB= 36000) NTHETA= 7014(MAXT= 36000) NGRP= 2076(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9145(MAXA= 36000) NBOND= 7062(MAXB= 36000) NTHETA= 7230(MAXT= 36000) NGRP= 2292(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8872(MAXA= 36000) NBOND= 6880(MAXB= 36000) NTHETA= 7139(MAXT= 36000) NGRP= 2201(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9520(MAXA= 36000) NBOND= 7312(MAXB= 36000) NTHETA= 7355(MAXT= 36000) NGRP= 2417(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8962(MAXA= 36000) NBOND= 6940(MAXB= 36000) NTHETA= 7169(MAXT= 36000) NGRP= 2231(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9610(MAXA= 36000) NBOND= 7372(MAXB= 36000) NTHETA= 7385(MAXT= 36000) NGRP= 2447(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8962(MAXA= 36000) NBOND= 6940(MAXB= 36000) NTHETA= 7169(MAXT= 36000) NGRP= 2231(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9610(MAXA= 36000) NBOND= 7372(MAXB= 36000) NTHETA= 7385(MAXT= 36000) NGRP= 2447(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8962(MAXA= 36000) NBOND= 6940(MAXB= 36000) NTHETA= 7169(MAXT= 36000) NGRP= 2231(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9610(MAXA= 36000) NBOND= 7372(MAXB= 36000) NTHETA= 7385(MAXT= 36000) NGRP= 2447(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8962(MAXA= 36000) NBOND= 6940(MAXB= 36000) NTHETA= 7169(MAXT= 36000) NGRP= 2231(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9610(MAXA= 36000) NBOND= 7372(MAXB= 36000) NTHETA= 7385(MAXT= 36000) NGRP= 2447(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8974(MAXA= 36000) NBOND= 6948(MAXB= 36000) NTHETA= 7173(MAXT= 36000) NGRP= 2235(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9622(MAXA= 36000) NBOND= 7380(MAXB= 36000) NTHETA= 7389(MAXT= 36000) NGRP= 2451(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000) NTHETA= 7390(MAXT= 36000) NGRP= 2452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(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= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000) NTHETA= 7174(MAXT= 36000) NGRP= 2236(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 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 3 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 1 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN: 2 atoms have been selected out of 8977 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 8977 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8977 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8977 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 8977 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6183 atoms have been selected out of 8977 SELRPN: 6183 atoms have been selected out of 8977 SELRPN: 6183 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 8977 SELRPN: 2794 atoms have been selected out of 8977 SELRPN: 2794 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 18549 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21849 exclusions, 7197 interactions(1-4) and 14652 GB exclusions NBONDS: found 870030 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18328.149 grad(E)=10.245 E(BOND)=2.958 E(ANGL)=4.977 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1387.046 E(ELEC)=-20946.722 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18421.715 grad(E)=9.154 E(BOND)=5.509 E(ANGL)=8.803 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1378.610 E(ELEC)=-21038.230 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-18718.724 grad(E)=7.500 E(BOND)=160.996 E(ANGL)=236.214 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1323.770 E(ELEC)=-21663.296 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19002.530 grad(E)=5.684 E(BOND)=369.528 E(ANGL)=106.476 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1288.417 E(ELEC)=-21990.543 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19134.147 grad(E)=6.248 E(BOND)=782.794 E(ANGL)=21.463 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1247.871 E(ELEC)=-22409.867 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19537.764 grad(E)=5.556 E(BOND)=855.447 E(ANGL)=26.214 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1254.306 E(ELEC)=-22897.323 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-19791.178 grad(E)=8.337 E(BOND)=1373.538 E(ANGL)=63.472 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1290.808 E(ELEC)=-23742.589 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-20433.741 grad(E)=11.794 E(BOND)=1138.426 E(ANGL)=170.448 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1382.771 E(ELEC)=-24348.978 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-20434.505 grad(E)=11.443 E(BOND)=1138.515 E(ANGL)=154.734 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1377.972 E(ELEC)=-24329.319 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21140.557 grad(E)=8.901 E(BOND)=1059.379 E(ANGL)=136.934 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1464.999 E(ELEC)=-25025.462 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21140.590 grad(E)=8.854 E(BOND)=1058.334 E(ANGL)=134.312 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1464.048 E(ELEC)=-25020.876 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21400.924 grad(E)=7.243 E(BOND)=631.216 E(ANGL)=100.258 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1444.909 E(ELEC)=-24800.899 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-21421.800 grad(E)=5.646 E(BOND)=697.223 E(ANGL)=57.658 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1448.172 E(ELEC)=-24848.446 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-21541.535 grad(E)=4.699 E(BOND)=551.883 E(ANGL)=28.466 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1440.918 E(ELEC)=-24786.394 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21578.760 grad(E)=5.553 E(BOND)=453.296 E(ANGL)=36.920 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1434.965 E(ELEC)=-24727.534 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-21686.741 grad(E)=6.410 E(BOND)=334.110 E(ANGL)=196.505 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1398.746 E(ELEC)=-24839.694 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-21695.908 grad(E)=5.422 E(BOND)=353.999 E(ANGL)=135.847 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1405.918 E(ELEC)=-24815.264 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21867.615 grad(E)=5.117 E(BOND)=281.605 E(ANGL)=131.687 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1386.580 E(ELEC)=-24891.078 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-22038.399 grad(E)=7.077 E(BOND)=300.540 E(ANGL)=145.310 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1362.715 E(ELEC)=-25070.556 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 870295 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-22353.245 grad(E)=8.330 E(BOND)=585.262 E(ANGL)=101.205 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1304.600 E(ELEC)=-25567.904 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-22355.038 grad(E)=7.972 E(BOND)=555.453 E(ANGL)=92.245 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1306.734 E(ELEC)=-25533.062 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-22566.657 grad(E)=6.055 E(BOND)=971.083 E(ANGL)=61.414 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1239.986 E(ELEC)=-26062.732 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-22594.143 grad(E)=4.808 E(BOND)=826.366 E(ANGL)=30.804 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1254.027 E(ELEC)=-25928.932 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-22667.453 grad(E)=4.321 E(BOND)=751.833 E(ANGL)=34.869 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1246.523 E(ELEC)=-25924.271 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-22703.238 grad(E)=5.024 E(BOND)=697.177 E(ANGL)=56.959 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1237.248 E(ELEC)=-25918.214 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-22813.391 grad(E)=5.677 E(BOND)=504.812 E(ANGL)=65.076 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1240.424 E(ELEC)=-25847.295 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22813.391 grad(E)=5.679 E(BOND)=504.690 E(ANGL)=65.137 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1240.429 E(ELEC)=-25847.240 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-22977.292 grad(E)=4.909 E(BOND)=438.517 E(ANGL)=72.751 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1269.064 E(ELEC)=-25981.215 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-23019.251 grad(E)=5.734 E(BOND)=443.665 E(ANGL)=110.154 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1307.408 E(ELEC)=-26104.070 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-23036.080 grad(E)=9.420 E(BOND)=462.222 E(ANGL)=170.353 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1343.487 E(ELEC)=-26235.734 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-23122.563 grad(E)=5.211 E(BOND)=437.124 E(ANGL)=63.323 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1323.324 E(ELEC)=-26169.926 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-23253.593 grad(E)=4.239 E(BOND)=507.405 E(ANGL)=42.683 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1342.207 E(ELEC)=-26369.480 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-23304.648 grad(E)=5.304 E(BOND)=667.077 E(ANGL)=59.205 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1373.682 E(ELEC)=-26628.204 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 870842 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-23395.151 grad(E)=6.039 E(BOND)=953.342 E(ANGL)=81.715 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1448.326 E(ELEC)=-27102.125 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-23412.539 grad(E)=5.111 E(BOND)=843.465 E(ANGL)=57.787 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1421.519 E(ELEC)=-26958.902 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23564.802 grad(E)=4.876 E(BOND)=660.294 E(ANGL)=30.768 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1461.604 E(ELEC)=-26941.060 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-23586.889 grad(E)=6.060 E(BOND)=588.212 E(ANGL)=44.606 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1487.635 E(ELEC)=-26930.934 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-23725.095 grad(E)=5.288 E(BOND)=384.663 E(ANGL)=102.067 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1514.910 E(ELEC)=-26950.327 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-23732.252 grad(E)=4.856 E(BOND)=405.179 E(ANGL)=76.841 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1509.024 E(ELEC)=-26946.887 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-23809.543 grad(E)=4.944 E(BOND)=424.233 E(ANGL)=95.958 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1495.177 E(ELEC)=-27048.503 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 8977 X-PLOR> vector do (refx=x) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refy=y) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refz=z) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3474 atoms have been selected out of 8977 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 8977 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 8977 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 8977 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 8977 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 8977 SELRPN: 0 atoms have been selected out of 8977 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 26931 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21849 exclusions, 7197 interactions(1-4) and 14652 GB exclusions NBONDS: found 871006 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 =-23809.543 grad(E)=4.944 E(BOND)=424.233 E(ANGL)=95.958 | | E(DIHE)=1184.990 E(IMPR)=0.019 E(VDW )=1495.177 E(ELEC)=-27048.503 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-23819.303 grad(E)=4.711 E(BOND)=423.854 E(ANGL)=92.345 | | E(DIHE)=1184.772 E(IMPR)=0.019 E(VDW )=1492.865 E(ELEC)=-27051.324 | | E(HARM)=0.001 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=30.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-23885.589 grad(E)=3.169 E(BOND)=430.629 E(ANGL)=70.223 | | E(DIHE)=1182.812 E(IMPR)=0.051 E(VDW )=1472.404 E(ELEC)=-27076.696 | | E(HARM)=0.105 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=29.880 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-23913.957 grad(E)=3.852 E(BOND)=463.288 E(ANGL)=68.351 | | E(DIHE)=1180.450 E(IMPR)=0.161 E(VDW )=1448.503 E(ELEC)=-27107.319 | | E(HARM)=0.459 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=28.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24025.830 grad(E)=3.167 E(BOND)=510.763 E(ANGL)=66.848 | | E(DIHE)=1176.933 E(IMPR)=0.815 E(VDW )=1407.005 E(ELEC)=-27219.049 | | E(HARM)=1.318 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=26.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0010 ----------------------- | Etotal =-24185.282 grad(E)=5.133 E(BOND)=786.121 E(ANGL)=108.471 | | E(DIHE)=1165.713 E(IMPR)=6.869 E(VDW )=1289.939 E(ELEC)=-27583.033 | | E(HARM)=9.284 E(CDIH)=12.509 E(NCS )=0.000 E(NOE )=18.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-24240.677 grad(E)=9.142 E(BOND)=1069.251 E(ANGL)=267.480 | | E(DIHE)=1153.751 E(IMPR)=25.724 E(VDW )=1181.081 E(ELEC)=-28001.264 | | E(HARM)=34.540 E(CDIH)=15.977 E(NCS )=0.000 E(NOE )=12.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-24334.864 grad(E)=4.579 E(BOND)=859.591 E(ANGL)=175.773 | | E(DIHE)=1158.832 E(IMPR)=15.854 E(VDW )=1224.078 E(ELEC)=-27816.462 | | E(HARM)=20.995 E(CDIH)=11.488 E(NCS )=0.000 E(NOE )=14.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-24502.011 grad(E)=3.416 E(BOND)=745.410 E(ANGL)=208.917 | | E(DIHE)=1151.889 E(IMPR)=25.691 E(VDW )=1182.249 E(ELEC)=-27872.288 | | E(HARM)=35.511 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=12.793 | | 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= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-24535.910 grad(E)=4.804 E(BOND)=718.139 E(ANGL)=248.701 | | E(DIHE)=1147.307 E(IMPR)=34.131 E(VDW )=1157.992 E(ELEC)=-27910.940 | | E(HARM)=48.538 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=11.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0007 ----------------------- | Etotal =-24666.160 grad(E)=5.260 E(BOND)=559.090 E(ANGL)=374.238 | | E(DIHE)=1135.995 E(IMPR)=55.529 E(VDW )=1097.901 E(ELEC)=-27992.251 | | E(HARM)=89.214 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=9.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0002 ----------------------- | Etotal =-24684.547 grad(E)=3.740 E(BOND)=562.092 E(ANGL)=334.078 | | E(DIHE)=1138.773 E(IMPR)=49.394 E(VDW )=1111.240 E(ELEC)=-27971.413 | | E(HARM)=77.203 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=10.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-24771.987 grad(E)=3.463 E(BOND)=516.459 E(ANGL)=358.916 | | E(DIHE)=1135.251 E(IMPR)=55.812 E(VDW )=1083.083 E(ELEC)=-28031.362 | | E(HARM)=96.945 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-24772.099 grad(E)=3.341 E(BOND)=515.573 E(ANGL)=357.658 | | E(DIHE)=1135.370 E(IMPR)=55.577 E(VDW )=1083.975 E(ELEC)=-28029.312 | | E(HARM)=96.209 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=10.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-24860.208 grad(E)=2.810 E(BOND)=505.490 E(ANGL)=339.028 | | E(DIHE)=1132.738 E(IMPR)=57.683 E(VDW )=1069.066 E(ELEC)=-28090.283 | | E(HARM)=113.114 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=10.219 | | 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= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-24866.884 grad(E)=3.619 E(BOND)=519.227 E(ANGL)=337.245 | | E(DIHE)=1131.822 E(IMPR)=58.638 E(VDW )=1064.398 E(ELEC)=-28112.222 | | E(HARM)=119.848 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=10.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-24977.850 grad(E)=3.348 E(BOND)=557.679 E(ANGL)=327.896 | | E(DIHE)=1128.499 E(IMPR)=60.597 E(VDW )=1058.203 E(ELEC)=-28277.010 | | E(HARM)=148.711 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=11.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-24980.991 grad(E)=3.920 E(BOND)=577.413 E(ANGL)=330.353 | | E(DIHE)=1127.898 E(IMPR)=61.207 E(VDW )=1057.677 E(ELEC)=-28309.843 | | E(HARM)=155.134 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=11.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-25078.837 grad(E)=3.690 E(BOND)=654.269 E(ANGL)=323.181 | | E(DIHE)=1124.838 E(IMPR)=64.929 E(VDW )=1066.937 E(ELEC)=-28533.132 | | E(HARM)=199.071 E(CDIH)=7.952 E(NCS )=0.000 E(NOE )=13.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-25080.869 grad(E)=3.247 E(BOND)=634.444 E(ANGL)=321.417 | | E(DIHE)=1125.156 E(IMPR)=64.306 E(VDW )=1065.284 E(ELEC)=-28505.121 | | E(HARM)=193.071 E(CDIH)=7.739 E(NCS )=0.000 E(NOE )=12.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-25139.339 grad(E)=3.212 E(BOND)=660.320 E(ANGL)=305.587 | | E(DIHE)=1123.361 E(IMPR)=65.903 E(VDW )=1072.619 E(ELEC)=-28606.550 | | E(HARM)=220.149 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=13.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-25139.618 grad(E)=3.033 E(BOND)=655.461 E(ANGL)=306.050 | | E(DIHE)=1123.468 E(IMPR)=65.777 E(VDW )=1072.058 E(ELEC)=-28600.006 | | E(HARM)=218.307 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=13.700 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 871601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-25203.786 grad(E)=2.685 E(BOND)=674.081 E(ANGL)=305.327 | | E(DIHE)=1120.385 E(IMPR)=67.173 E(VDW )=1072.157 E(ELEC)=-28702.028 | | E(HARM)=242.327 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=13.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-25211.566 grad(E)=3.449 E(BOND)=699.366 E(ANGL)=308.880 | | E(DIHE)=1118.962 E(IMPR)=68.026 E(VDW )=1072.997 E(ELEC)=-28751.830 | | E(HARM)=254.891 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=14.079 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-25291.896 grad(E)=3.065 E(BOND)=702.167 E(ANGL)=322.021 | | E(DIHE)=1115.196 E(IMPR)=70.938 E(VDW )=1073.577 E(ELEC)=-28888.442 | | E(HARM)=295.918 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=14.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-25292.986 grad(E)=3.357 E(BOND)=708.592 E(ANGL)=325.825 | | E(DIHE)=1114.739 E(IMPR)=71.394 E(VDW )=1074.023 E(ELEC)=-28906.331 | | E(HARM)=301.703 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=14.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-25356.168 grad(E)=3.375 E(BOND)=656.597 E(ANGL)=347.752 | | E(DIHE)=1110.848 E(IMPR)=74.861 E(VDW )=1078.347 E(ELEC)=-28992.352 | | E(HARM)=349.852 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=14.700 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-25358.448 grad(E)=2.872 E(BOND)=655.855 E(ANGL)=342.142 | | E(DIHE)=1111.425 E(IMPR)=74.233 E(VDW )=1077.284 E(ELEC)=-28978.814 | | E(HARM)=341.833 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=14.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-25413.067 grad(E)=2.461 E(BOND)=607.340 E(ANGL)=357.990 | | E(DIHE)=1108.381 E(IMPR)=75.871 E(VDW )=1081.829 E(ELEC)=-29032.643 | | E(HARM)=370.656 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=14.626 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-25414.644 grad(E)=2.833 E(BOND)=604.706 E(ANGL)=362.602 | | E(DIHE)=1107.788 E(IMPR)=76.263 E(VDW )=1083.012 E(ELEC)=-29043.496 | | E(HARM)=376.783 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=14.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-25473.316 grad(E)=2.823 E(BOND)=566.642 E(ANGL)=374.866 | | E(DIHE)=1105.084 E(IMPR)=77.383 E(VDW )=1095.094 E(ELEC)=-29123.576 | | E(HARM)=411.342 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=15.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25473.413 grad(E)=2.931 E(BOND)=566.759 E(ANGL)=375.754 | | E(DIHE)=1104.975 E(IMPR)=77.450 E(VDW )=1095.670 E(ELEC)=-29126.970 | | E(HARM)=412.891 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=15.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-25543.763 grad(E)=2.631 E(BOND)=558.909 E(ANGL)=365.472 | | E(DIHE)=1102.221 E(IMPR)=78.250 E(VDW )=1108.964 E(ELEC)=-29228.511 | | E(HARM)=449.597 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=15.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25546.589 grad(E)=3.171 E(BOND)=567.280 E(ANGL)=365.612 | | E(DIHE)=1101.578 E(IMPR)=78.600 E(VDW )=1112.735 E(ELEC)=-29253.590 | | E(HARM)=459.316 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=16.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-25624.553 grad(E)=2.753 E(BOND)=609.200 E(ANGL)=366.502 | | E(DIHE)=1097.990 E(IMPR)=79.831 E(VDW )=1127.199 E(ELEC)=-29436.019 | | E(HARM)=509.094 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=17.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25624.838 grad(E)=2.913 E(BOND)=614.926 E(ANGL)=367.567 | | E(DIHE)=1097.772 E(IMPR)=79.964 E(VDW )=1128.332 E(ELEC)=-29447.829 | | E(HARM)=512.557 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=17.152 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 872330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-25672.425 grad(E)=3.278 E(BOND)=672.676 E(ANGL)=365.289 | | E(DIHE)=1095.727 E(IMPR)=81.143 E(VDW )=1147.288 E(ELEC)=-29612.567 | | E(HARM)=556.847 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=18.101 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-25676.374 grad(E)=2.520 E(BOND)=649.479 E(ANGL)=363.578 | | E(DIHE)=1096.142 E(IMPR)=80.795 E(VDW )=1142.786 E(ELEC)=-29576.641 | | E(HARM)=546.716 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=17.862 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-25724.835 grad(E)=2.124 E(BOND)=655.575 E(ANGL)=354.366 | | E(DIHE)=1095.020 E(IMPR)=80.927 E(VDW )=1156.467 E(ELEC)=-29657.814 | | E(HARM)=570.295 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=18.182 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-25728.486 grad(E)=2.690 E(BOND)=668.123 E(ANGL)=353.200 | | E(DIHE)=1094.650 E(IMPR)=81.064 E(VDW )=1161.723 E(ELEC)=-29687.079 | | E(HARM)=579.273 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=18.326 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 26931 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-26307.759 grad(E)=2.695 E(BOND)=668.123 E(ANGL)=353.200 | | E(DIHE)=1094.650 E(IMPR)=81.064 E(VDW )=1161.723 E(ELEC)=-29687.079 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=18.326 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-26316.856 grad(E)=2.233 E(BOND)=659.295 E(ANGL)=352.444 | | E(DIHE)=1094.527 E(IMPR)=81.040 E(VDW )=1161.823 E(ELEC)=-29686.378 | | E(HARM)=0.004 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=18.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-26335.415 grad(E)=1.806 E(BOND)=638.545 E(ANGL)=351.866 | | E(DIHE)=1093.979 E(IMPR)=80.953 E(VDW )=1162.348 E(ELEC)=-29683.196 | | E(HARM)=0.110 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=18.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-26355.352 grad(E)=1.374 E(BOND)=611.817 E(ANGL)=348.102 | | E(DIHE)=1093.683 E(IMPR)=80.838 E(VDW )=1163.769 E(ELEC)=-29673.471 | | E(HARM)=0.221 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=17.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-26367.049 grad(E)=2.085 E(BOND)=585.238 E(ANGL)=345.442 | | E(DIHE)=1093.262 E(IMPR)=80.759 E(VDW )=1166.159 E(ELEC)=-29658.372 | | E(HARM)=0.602 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=17.639 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-26406.286 grad(E)=1.854 E(BOND)=537.333 E(ANGL)=340.403 | | E(DIHE)=1092.938 E(IMPR)=80.744 E(VDW )=1171.305 E(ELEC)=-29651.744 | | E(HARM)=1.839 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=16.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-26408.597 grad(E)=2.338 E(BOND)=528.631 E(ANGL)=341.509 | | E(DIHE)=1092.874 E(IMPR)=80.844 E(VDW )=1173.076 E(ELEC)=-29649.700 | | E(HARM)=2.416 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=16.823 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-26453.253 grad(E)=2.223 E(BOND)=530.469 E(ANGL)=352.903 | | E(DIHE)=1091.593 E(IMPR)=81.283 E(VDW )=1177.398 E(ELEC)=-29713.895 | | E(HARM)=5.872 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=15.969 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-26453.529 grad(E)=2.400 E(BOND)=532.832 E(ANGL)=354.854 | | E(DIHE)=1091.495 E(IMPR)=81.358 E(VDW )=1177.841 E(ELEC)=-29719.361 | | E(HARM)=6.258 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=15.908 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-26502.246 grad(E)=2.290 E(BOND)=574.119 E(ANGL)=354.502 | | E(DIHE)=1090.682 E(IMPR)=81.953 E(VDW )=1187.816 E(ELEC)=-29821.574 | | E(HARM)=12.179 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=15.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-26502.611 grad(E)=2.494 E(BOND)=580.998 E(ANGL)=355.268 | | E(DIHE)=1090.614 E(IMPR)=82.048 E(VDW )=1188.863 E(ELEC)=-29831.218 | | E(HARM)=12.869 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=15.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-26549.416 grad(E)=2.592 E(BOND)=643.490 E(ANGL)=348.011 | | E(DIHE)=1090.325 E(IMPR)=83.191 E(VDW )=1210.485 E(ELEC)=-29964.201 | | E(HARM)=22.376 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=14.847 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-26549.515 grad(E)=2.476 E(BOND)=639.099 E(ANGL)=347.991 | | E(DIHE)=1090.336 E(IMPR)=83.128 E(VDW )=1209.482 E(ELEC)=-29958.323 | | E(HARM)=21.886 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=14.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-26599.688 grad(E)=2.342 E(BOND)=691.499 E(ANGL)=345.183 | | E(DIHE)=1088.734 E(IMPR)=84.209 E(VDW )=1233.092 E(ELEC)=-30092.559 | | E(HARM)=33.642 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=14.372 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-26600.042 grad(E)=2.543 E(BOND)=699.312 E(ANGL)=345.756 | | E(DIHE)=1088.594 E(IMPR)=84.328 E(VDW )=1235.345 E(ELEC)=-30104.865 | | E(HARM)=34.886 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=14.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-26656.506 grad(E)=2.417 E(BOND)=698.000 E(ANGL)=337.583 | | E(DIHE)=1086.830 E(IMPR)=85.442 E(VDW )=1258.969 E(ELEC)=-30191.856 | | E(HARM)=51.162 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=13.819 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-26657.278 grad(E)=2.714 E(BOND)=702.362 E(ANGL)=337.969 | | E(DIHE)=1086.619 E(IMPR)=85.628 E(VDW )=1262.265 E(ELEC)=-30203.372 | | E(HARM)=53.621 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=13.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-26712.626 grad(E)=2.642 E(BOND)=660.292 E(ANGL)=343.435 | | E(DIHE)=1085.606 E(IMPR)=87.103 E(VDW )=1286.430 E(ELEC)=-30270.245 | | E(HARM)=77.013 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=13.304 | | 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= 0.0000 ----------------------- | Etotal =-26712.678 grad(E)=2.563 E(BOND)=660.345 E(ANGL)=342.948 | | E(DIHE)=1085.629 E(IMPR)=87.046 E(VDW )=1285.668 E(ELEC)=-30268.243 | | E(HARM)=76.239 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=13.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-26754.824 grad(E)=2.544 E(BOND)=618.948 E(ANGL)=363.886 | | E(DIHE)=1083.662 E(IMPR)=88.576 E(VDW )=1301.403 E(ELEC)=-30329.174 | | E(HARM)=100.203 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=12.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-26755.785 grad(E)=2.189 E(BOND)=619.627 E(ANGL)=360.094 | | E(DIHE)=1083.898 E(IMPR)=88.331 E(VDW )=1299.229 E(ELEC)=-30321.222 | | E(HARM)=96.850 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=12.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-26794.502 grad(E)=1.958 E(BOND)=585.736 E(ANGL)=360.023 | | E(DIHE)=1081.924 E(IMPR)=88.591 E(VDW )=1309.739 E(ELEC)=-30348.629 | | E(HARM)=112.801 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=12.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-26796.760 grad(E)=2.458 E(BOND)=582.271 E(ANGL)=361.633 | | E(DIHE)=1081.347 E(IMPR)=88.749 E(VDW )=1313.136 E(ELEC)=-30357.046 | | E(HARM)=118.008 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=12.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-26846.564 grad(E)=2.043 E(BOND)=560.445 E(ANGL)=357.875 | | E(DIHE)=1079.769 E(IMPR)=89.064 E(VDW )=1331.114 E(ELEC)=-30419.908 | | E(HARM)=140.769 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=12.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-26849.097 grad(E)=2.529 E(BOND)=562.444 E(ANGL)=359.005 | | E(DIHE)=1079.352 E(IMPR)=89.268 E(VDW )=1336.496 E(ELEC)=-30437.772 | | E(HARM)=147.744 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=12.081 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-26901.562 grad(E)=2.469 E(BOND)=591.588 E(ANGL)=368.004 | | E(DIHE)=1076.913 E(IMPR)=90.135 E(VDW )=1359.510 E(ELEC)=-30582.278 | | E(HARM)=181.649 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=11.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-26901.562 grad(E)=2.466 E(BOND)=591.508 E(ANGL)=367.978 | | E(DIHE)=1076.916 E(IMPR)=90.134 E(VDW )=1359.479 E(ELEC)=-30582.098 | | E(HARM)=181.604 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=11.685 | | 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 873760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-26940.472 grad(E)=2.727 E(BOND)=645.797 E(ANGL)=360.467 | | E(DIHE)=1074.136 E(IMPR)=90.876 E(VDW )=1380.658 E(ELEC)=-30722.353 | | E(HARM)=215.875 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=11.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-26942.386 grad(E)=2.214 E(BOND)=629.785 E(ANGL)=360.080 | | E(DIHE)=1074.616 E(IMPR)=90.691 E(VDW )=1376.671 E(ELEC)=-30697.289 | | E(HARM)=209.437 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=11.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-26981.350 grad(E)=1.920 E(BOND)=672.509 E(ANGL)=349.514 | | E(DIHE)=1073.727 E(IMPR)=90.532 E(VDW )=1385.472 E(ELEC)=-30798.619 | | E(HARM)=231.036 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=11.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-26982.733 grad(E)=2.294 E(BOND)=687.753 E(ANGL)=348.246 | | E(DIHE)=1073.538 E(IMPR)=90.548 E(VDW )=1387.645 E(ELEC)=-30821.771 | | E(HARM)=236.221 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=11.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-27022.200 grad(E)=2.419 E(BOND)=724.299 E(ANGL)=346.046 | | E(DIHE)=1071.753 E(IMPR)=90.471 E(VDW )=1395.118 E(ELEC)=-30929.356 | | E(HARM)=263.313 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=12.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-27022.217 grad(E)=2.371 E(BOND)=722.937 E(ANGL)=345.964 | | E(DIHE)=1071.787 E(IMPR)=90.465 E(VDW )=1394.947 E(ELEC)=-30927.163 | | E(HARM)=262.734 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=12.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-27065.982 grad(E)=2.173 E(BOND)=696.663 E(ANGL)=336.845 | | E(DIHE)=1069.682 E(IMPR)=90.885 E(VDW )=1405.718 E(ELEC)=-30973.571 | | E(HARM)=289.886 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=12.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-27066.485 grad(E)=2.416 E(BOND)=696.729 E(ANGL)=336.687 | | E(DIHE)=1069.450 E(IMPR)=90.991 E(VDW )=1407.141 E(ELEC)=-30979.181 | | E(HARM)=293.339 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=12.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-27110.722 grad(E)=2.104 E(BOND)=633.927 E(ANGL)=333.783 | | E(DIHE)=1068.441 E(IMPR)=92.464 E(VDW )=1424.641 E(ELEC)=-31006.734 | | E(HARM)=325.324 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=13.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-27110.723 grad(E)=2.110 E(BOND)=633.837 E(ANGL)=333.799 | | E(DIHE)=1068.439 E(IMPR)=92.469 E(VDW )=1424.693 E(ELEC)=-31006.811 | | E(HARM)=325.416 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=13.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-27135.023 grad(E)=2.406 E(BOND)=605.435 E(ANGL)=342.613 | | E(DIHE)=1067.751 E(IMPR)=94.768 E(VDW )=1435.476 E(ELEC)=-31048.056 | | E(HARM)=349.622 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=13.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-27136.999 grad(E)=1.842 E(BOND)=605.986 E(ANGL)=339.646 | | E(DIHE)=1067.884 E(IMPR)=94.236 E(VDW )=1433.000 E(ELEC)=-31039.119 | | E(HARM)=344.214 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=13.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-27163.261 grad(E)=1.520 E(BOND)=604.390 E(ANGL)=343.496 | | E(DIHE)=1066.606 E(IMPR)=96.071 E(VDW )=1433.684 E(ELEC)=-31080.831 | | E(HARM)=357.645 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=13.728 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 8977 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 8977 atoms have been selected out of 8977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3474 atoms have been selected out of 8977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.55764 -0.17669 -10.83645 velocity [A/ps] : -0.00119 0.01383 0.00645 ang. mom. [amu A/ps] : -76795.72380-153554.85857 35506.09953 kin. ener. [Kcal/mol] : 0.12565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.55764 -0.17669 -10.83645 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)=-24872.972 E(kin)=2647.934 temperature=98.957 | | Etotal =-27520.906 grad(E)=1.630 E(BOND)=604.390 E(ANGL)=343.496 | | E(DIHE)=1066.606 E(IMPR)=96.071 E(VDW )=1433.684 E(ELEC)=-31080.831 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=13.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 874884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-22381.569 E(kin)=2345.319 temperature=87.648 | | Etotal =-24726.888 grad(E)=16.458 E(BOND)=1488.650 E(ANGL)=929.515 | | E(DIHE)=1061.800 E(IMPR)=139.711 E(VDW )=1368.464 E(ELEC)=-30611.489 | | E(HARM)=869.491 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=21.557 | | 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)=-23322.163 E(kin)=2274.363 temperature=84.996 | | Etotal =-25596.526 grad(E)=13.353 E(BOND)=1149.293 E(ANGL)=766.655 | | E(DIHE)=1061.913 E(IMPR)=121.488 E(VDW )=1498.556 E(ELEC)=-30894.653 | | E(HARM)=675.802 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=19.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=789.847 E(kin)=273.967 temperature=10.238 | | Etotal =647.935 grad(E)=2.395 E(BOND)=154.293 E(ANGL)=137.224 | | E(DIHE)=2.934 E(IMPR)=11.819 E(VDW )=70.924 E(ELEC)=197.104 | | E(HARM)=303.803 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=1.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 876426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-22666.029 E(kin)=2684.801 temperature=100.334 | | Etotal =-25350.829 grad(E)=15.637 E(BOND)=1205.719 E(ANGL)=894.877 | | E(DIHE)=1057.990 E(IMPR)=152.682 E(VDW )=1619.421 E(ELEC)=-31081.835 | | E(HARM)=774.405 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=18.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22472.474 E(kin)=2735.320 temperature=102.222 | | Etotal =-25207.794 grad(E)=14.630 E(BOND)=1227.802 E(ANGL)=862.872 | | E(DIHE)=1057.333 E(IMPR)=152.671 E(VDW )=1489.872 E(ELEC)=-30891.657 | | E(HARM)=867.736 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=19.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.591 E(kin)=193.631 temperature=7.236 | | Etotal =215.145 grad(E)=1.610 E(BOND)=140.037 E(ANGL)=101.094 | | E(DIHE)=2.113 E(IMPR)=5.859 E(VDW )=67.472 E(ELEC)=159.237 | | E(HARM)=58.437 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=1.768 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-22897.318 E(kin)=2504.842 temperature=93.609 | | Etotal =-25402.160 grad(E)=13.992 E(BOND)=1188.548 E(ANGL)=814.763 | | E(DIHE)=1059.623 E(IMPR)=137.080 E(VDW )=1494.214 E(ELEC)=-30893.155 | | E(HARM)=771.769 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=19.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=704.976 E(kin)=330.750 temperature=12.361 | | Etotal =520.415 grad(E)=2.138 E(BOND)=152.477 E(ANGL)=129.768 | | E(DIHE)=3.433 E(IMPR)=18.169 E(VDW )=69.355 E(ELEC)=179.180 | | E(HARM)=238.883 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=1.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 875567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-22656.549 E(kin)=2812.835 temperature=105.119 | | Etotal =-25469.384 grad(E)=13.340 E(BOND)=1129.035 E(ANGL)=766.002 | | E(DIHE)=1066.579 E(IMPR)=144.373 E(VDW )=1424.856 E(ELEC)=-30847.850 | | E(HARM)=819.092 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=22.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22673.516 E(kin)=2677.919 temperature=100.077 | | Etotal =-25351.436 grad(E)=14.274 E(BOND)=1202.199 E(ANGL)=828.913 | | E(DIHE)=1059.512 E(IMPR)=147.870 E(VDW )=1528.683 E(ELEC)=-30929.998 | | E(HARM)=785.339 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=20.516 | | 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)=24.704 E(kin)=158.237 temperature=5.914 | | Etotal =152.429 grad(E)=1.349 E(BOND)=124.848 E(ANGL)=71.843 | | E(DIHE)=5.403 E(IMPR)=4.132 E(VDW )=67.628 E(ELEC)=77.761 | | E(HARM)=24.726 E(CDIH)=1.209 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22822.718 E(kin)=2562.534 temperature=95.765 | | Etotal =-25385.252 grad(E)=14.086 E(BOND)=1193.098 E(ANGL)=819.480 | | E(DIHE)=1059.586 E(IMPR)=140.676 E(VDW )=1505.704 E(ELEC)=-30905.436 | | E(HARM)=776.292 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=19.636 | | 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 150 steps ----------------------- | E(kin)+E(total)=585.373 E(kin)=296.536 temperature=11.082 | | Etotal =434.593 grad(E)=1.916 E(BOND)=144.002 E(ANGL)=113.980 | | E(DIHE)=4.194 E(IMPR)=15.863 E(VDW )=70.677 E(ELEC)=154.016 | | E(HARM)=195.674 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=1.969 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 875386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22760.376 E(kin)=2576.691 temperature=96.294 | | Etotal =-25337.067 grad(E)=14.622 E(BOND)=1193.167 E(ANGL)=845.034 | | E(DIHE)=1067.964 E(IMPR)=139.922 E(VDW )=1545.625 E(ELEC)=-30939.312 | | E(HARM)=786.481 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=17.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22708.020 E(kin)=2690.732 temperature=100.556 | | Etotal =-25398.752 grad(E)=14.273 E(BOND)=1169.331 E(ANGL)=821.922 | | E(DIHE)=1069.882 E(IMPR)=142.318 E(VDW )=1465.314 E(ELEC)=-30905.353 | | E(HARM)=811.993 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=19.640 | | 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)=23.997 E(kin)=111.715 temperature=4.175 | | Etotal =106.456 grad(E)=0.748 E(BOND)=104.336 E(ANGL)=43.882 | | E(DIHE)=1.751 E(IMPR)=2.487 E(VDW )=40.521 E(ELEC)=70.197 | | E(HARM)=13.531 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=1.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22794.043 E(kin)=2594.584 temperature=96.963 | | Etotal =-25388.627 grad(E)=14.132 E(BOND)=1187.156 E(ANGL)=820.091 | | E(DIHE)=1062.160 E(IMPR)=141.087 E(VDW )=1495.606 E(ELEC)=-30905.415 | | E(HARM)=785.218 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=19.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=509.516 E(kin)=268.611 temperature=10.038 | | Etotal =380.159 grad(E)=1.703 E(BOND)=135.572 E(ANGL)=101.124 | | E(DIHE)=5.817 E(IMPR)=13.812 E(VDW )=66.804 E(ELEC)=137.922 | | E(HARM)=170.297 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=1.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.55570 -0.17571 -10.83608 velocity [A/ps] : -0.00561 -0.00168 -0.03044 ang. mom. [amu A/ps] :-153389.75162 11832.68423 152683.55682 kin. ener. [Kcal/mol] : 0.51532 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: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3474 atoms have been selected out of 8977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.55570 -0.17571 -10.83608 velocity [A/ps] : -0.00231 0.00106 0.00799 ang. mom. [amu A/ps] :-225280.48993 -44963.28726-163023.90213 kin. ener. [Kcal/mol] : 0.03773 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.55570 -0.17571 -10.83608 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)=-20756.907 E(kin)=5366.641 temperature=200.558 | | Etotal =-26123.548 grad(E)=14.329 E(BOND)=1193.167 E(ANGL)=845.034 | | E(DIHE)=1067.964 E(IMPR)=139.922 E(VDW )=1545.625 E(ELEC)=-30939.312 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=17.612 | | 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 875509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17213.561 E(kin)=5004.901 temperature=187.040 | | Etotal =-22218.463 grad(E)=23.471 E(BOND)=2310.781 E(ANGL)=1578.226 | | E(DIHE)=1065.601 E(IMPR)=171.611 E(VDW )=1398.190 E(ELEC)=-30350.455 | | E(HARM)=1570.871 E(CDIH)=9.532 E(NCS )=0.000 E(NOE )=27.181 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18608.209 E(kin)=4772.472 temperature=178.353 | | Etotal =-23380.681 grad(E)=21.203 E(BOND)=1929.131 E(ANGL)=1338.046 | | E(DIHE)=1070.145 E(IMPR)=152.495 E(VDW )=1557.273 E(ELEC)=-30707.513 | | E(HARM)=1241.754 E(CDIH)=9.036 E(NCS )=0.000 E(NOE )=28.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1147.813 E(kin)=334.486 temperature=12.500 | | Etotal =962.147 grad(E)=1.905 E(BOND)=196.580 E(ANGL)=166.998 | | E(DIHE)=2.598 E(IMPR)=9.598 E(VDW )=96.196 E(ELEC)=243.435 | | E(HARM)=543.712 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=4.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 876374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17303.289 E(kin)=5366.433 temperature=200.550 | | Etotal =-22669.722 grad(E)=23.682 E(BOND)=2180.820 E(ANGL)=1548.604 | | E(DIHE)=1067.338 E(IMPR)=161.912 E(VDW )=1734.696 E(ELEC)=-30756.438 | | E(HARM)=1357.927 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=25.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17176.845 E(kin)=5378.686 temperature=201.008 | | Etotal =-22555.531 grad(E)=22.806 E(BOND)=2125.511 E(ANGL)=1478.829 | | E(DIHE)=1068.724 E(IMPR)=167.442 E(VDW )=1570.206 E(ELEC)=-30467.331 | | E(HARM)=1465.058 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=26.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.883 E(kin)=189.103 temperature=7.067 | | Etotal =198.639 grad(E)=1.126 E(BOND)=151.800 E(ANGL)=108.175 | | E(DIHE)=1.390 E(IMPR)=2.834 E(VDW )=96.067 E(ELEC)=154.137 | | E(HARM)=48.832 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=1.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17892.527 E(kin)=5075.579 temperature=189.681 | | Etotal =-22968.106 grad(E)=22.005 E(BOND)=2027.321 E(ANGL)=1408.438 | | E(DIHE)=1069.435 E(IMPR)=159.968 E(VDW )=1563.739 E(ELEC)=-30587.422 | | E(HARM)=1353.406 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=27.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1082.872 E(kin)=407.056 temperature=15.212 | | Etotal =807.967 grad(E)=1.758 E(BOND)=201.208 E(ANGL)=157.321 | | E(DIHE)=2.201 E(IMPR)=10.292 E(VDW )=96.349 E(ELEC)=236.498 | | E(HARM)=401.833 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=3.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 876643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17276.804 E(kin)=5413.332 temperature=202.303 | | Etotal =-22690.136 grad(E)=22.357 E(BOND)=2063.628 E(ANGL)=1443.842 | | E(DIHE)=1065.827 E(IMPR)=162.294 E(VDW )=1450.416 E(ELEC)=-30362.471 | | E(HARM)=1452.064 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=22.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17331.406 E(kin)=5346.236 temperature=199.796 | | Etotal =-22677.642 grad(E)=22.599 E(BOND)=2095.057 E(ANGL)=1465.552 | | E(DIHE)=1066.505 E(IMPR)=162.727 E(VDW )=1619.720 E(ELEC)=-30520.141 | | E(HARM)=1397.233 E(CDIH)=10.016 E(NCS )=0.000 E(NOE )=25.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.631 E(kin)=147.258 temperature=5.503 | | Etotal =145.723 grad(E)=0.854 E(BOND)=125.743 E(ANGL)=78.826 | | E(DIHE)=2.312 E(IMPR)=1.866 E(VDW )=104.871 E(ELEC)=119.090 | | E(HARM)=35.697 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=1.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17705.487 E(kin)=5165.798 temperature=193.052 | | Etotal =-22871.285 grad(E)=22.203 E(BOND)=2049.900 E(ANGL)=1427.476 | | E(DIHE)=1068.458 E(IMPR)=160.888 E(VDW )=1582.400 E(ELEC)=-30564.995 | | E(HARM)=1368.015 E(CDIH)=9.504 E(NCS )=0.000 E(NOE )=27.070 | | 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 150 steps ----------------------- | E(kin)+E(total)=923.019 E(kin)=366.019 temperature=13.679 | | Etotal =678.995 grad(E)=1.543 E(BOND)=182.428 E(ANGL)=138.910 | | E(DIHE)=2.631 E(IMPR)=8.572 E(VDW )=102.719 E(ELEC)=207.415 | | E(HARM)=329.391 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=3.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 876020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17476.249 E(kin)=5453.733 temperature=203.813 | | Etotal =-22929.982 grad(E)=21.838 E(BOND)=1983.749 E(ANGL)=1373.385 | | E(DIHE)=1069.698 E(IMPR)=158.407 E(VDW )=1627.445 E(ELEC)=-30519.705 | | E(HARM)=1337.358 E(CDIH)=10.969 E(NCS )=0.000 E(NOE )=28.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17363.673 E(kin)=5387.084 temperature=201.322 | | Etotal =-22750.758 grad(E)=22.530 E(BOND)=2074.316 E(ANGL)=1461.776 | | E(DIHE)=1069.813 E(IMPR)=159.294 E(VDW )=1555.073 E(ELEC)=-30513.820 | | E(HARM)=1407.989 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=25.104 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.876 E(kin)=106.431 temperature=3.977 | | Etotal =118.466 grad(E)=0.582 E(BOND)=121.777 E(ANGL)=58.635 | | E(DIHE)=2.025 E(IMPR)=1.621 E(VDW )=58.637 E(ELEC)=111.477 | | E(HARM)=38.535 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=1.767 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17620.033 E(kin)=5221.120 temperature=195.120 | | Etotal =-22841.153 grad(E)=22.285 E(BOND)=2056.004 E(ANGL)=1436.051 | | E(DIHE)=1068.797 E(IMPR)=160.489 E(VDW )=1575.568 E(ELEC)=-30552.201 | | E(HARM)=1378.009 E(CDIH)=9.552 E(NCS )=0.000 E(NOE )=26.579 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=813.391 E(kin)=335.396 temperature=12.534 | | Etotal =593.303 grad(E)=1.375 E(BOND)=169.644 E(ANGL)=124.708 | | E(DIHE)=2.561 E(IMPR)=7.499 E(VDW )=94.408 E(ELEC)=189.377 | | E(HARM)=286.434 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=2.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.55718 -0.17266 -10.83638 velocity [A/ps] : 0.01271 0.00641 0.01792 ang. mom. [amu A/ps] :-343784.19489 129189.80138-318519.65192 kin. ener. [Kcal/mol] : 0.28094 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: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3474 atoms have been selected out of 8977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.55718 -0.17266 -10.83638 velocity [A/ps] : -0.00995 -0.00165 -0.02822 ang. mom. [amu A/ps] :-271241.32197 -18987.77275 71177.84148 kin. ener. [Kcal/mol] : 0.48174 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.55718 -0.17266 -10.83638 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)=-16310.181 E(kin)=7957.159 temperature=297.369 | | Etotal =-24267.340 grad(E)=21.405 E(BOND)=1983.749 E(ANGL)=1373.385 | | E(DIHE)=1069.698 E(IMPR)=158.407 E(VDW )=1627.445 E(ELEC)=-30519.705 | | E(HARM)=0.000 E(CDIH)=10.969 E(NCS )=0.000 E(NOE )=28.712 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 876546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11695.843 E(kin)=7708.570 temperature=288.079 | | Etotal =-19404.413 grad(E)=29.638 E(BOND)=3201.362 E(ANGL)=2164.506 | | E(DIHE)=1076.945 E(IMPR)=192.788 E(VDW )=1371.100 E(ELEC)=-29632.651 | | E(HARM)=2182.748 E(CDIH)=13.473 E(NCS )=0.000 E(NOE )=25.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13569.070 E(kin)=7273.340 temperature=271.814 | | Etotal =-20842.410 grad(E)=27.171 E(BOND)=2758.570 E(ANGL)=1912.733 | | E(DIHE)=1075.496 E(IMPR)=164.898 E(VDW )=1603.812 E(ELEC)=-30157.143 | | E(HARM)=1758.314 E(CDIH)=11.171 E(NCS )=0.000 E(NOE )=29.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1517.302 E(kin)=391.853 temperature=14.644 | | Etotal =1295.805 grad(E)=1.757 E(BOND)=244.204 E(ANGL)=195.039 | | E(DIHE)=1.454 E(IMPR)=11.951 E(VDW )=177.794 E(ELEC)=394.133 | | E(HARM)=751.967 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=2.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 877361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11828.762 E(kin)=8089.720 temperature=302.323 | | Etotal =-19918.482 grad(E)=29.684 E(BOND)=3134.428 E(ANGL)=2178.328 | | E(DIHE)=1071.485 E(IMPR)=186.591 E(VDW )=1728.994 E(ELEC)=-30283.124 | | E(HARM)=2011.251 E(CDIH)=16.494 E(NCS )=0.000 E(NOE )=37.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11703.789 E(kin)=8061.457 temperature=301.267 | | Etotal =-19765.247 grad(E)=28.909 E(BOND)=3042.672 E(ANGL)=2122.735 | | E(DIHE)=1075.515 E(IMPR)=188.961 E(VDW )=1586.977 E(ELEC)=-29900.400 | | E(HARM)=2072.733 E(CDIH)=13.627 E(NCS )=0.000 E(NOE )=31.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.490 E(kin)=170.298 temperature=6.364 | | Etotal =180.334 grad(E)=0.880 E(BOND)=146.654 E(ANGL)=115.352 | | E(DIHE)=2.812 E(IMPR)=1.870 E(VDW )=93.101 E(ELEC)=195.150 | | E(HARM)=40.195 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=3.991 | | 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)=-12636.430 E(kin)=7667.399 temperature=286.540 | | Etotal =-20303.828 grad(E)=28.040 E(BOND)=2900.621 E(ANGL)=2017.734 | | E(DIHE)=1075.505 E(IMPR)=176.929 E(VDW )=1595.394 E(ELEC)=-30028.772 | | E(HARM)=1915.523 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=30.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1421.909 E(kin)=496.545 temperature=18.557 | | Etotal =1070.460 grad(E)=1.639 E(BOND)=246.475 E(ANGL)=191.568 | | E(DIHE)=2.238 E(IMPR)=14.762 E(VDW )=142.162 E(ELEC)=336.439 | | E(HARM)=555.203 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=3.361 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 876372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11831.289 E(kin)=7992.834 temperature=298.702 | | Etotal =-19824.123 grad(E)=28.658 E(BOND)=2961.237 E(ANGL)=2073.808 | | E(DIHE)=1072.401 E(IMPR)=173.818 E(VDW )=1530.177 E(ELEC)=-29768.116 | | E(HARM)=2081.246 E(CDIH)=13.786 E(NCS )=0.000 E(NOE )=37.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11901.383 E(kin)=8021.935 temperature=299.790 | | Etotal =-19923.318 grad(E)=28.704 E(BOND)=2999.618 E(ANGL)=2088.570 | | E(DIHE)=1071.166 E(IMPR)=173.472 E(VDW )=1636.995 E(ELEC)=-29903.292 | | E(HARM)=1962.763 E(CDIH)=13.515 E(NCS )=0.000 E(NOE )=33.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.444 E(kin)=157.387 temperature=5.882 | | Etotal =160.543 grad(E)=0.843 E(BOND)=153.205 E(ANGL)=101.162 | | E(DIHE)=1.445 E(IMPR)=3.870 E(VDW )=86.823 E(ELEC)=150.305 | | E(HARM)=53.466 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=2.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12391.414 E(kin)=7785.577 temperature=290.957 | | Etotal =-20176.992 grad(E)=28.261 E(BOND)=2933.620 E(ANGL)=2041.346 | | E(DIHE)=1074.059 E(IMPR)=175.777 E(VDW )=1609.261 E(ELEC)=-29986.945 | | E(HARM)=1931.270 E(CDIH)=12.771 E(NCS )=0.000 E(NOE )=31.850 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1211.734 E(kin)=447.840 temperature=16.736 | | Etotal =897.045 grad(E)=1.458 E(BOND)=224.726 E(ANGL)=170.270 | | E(DIHE)=2.867 E(IMPR)=12.366 E(VDW )=127.948 E(ELEC)=294.093 | | E(HARM)=454.916 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=3.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 876640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11977.448 E(kin)=8235.745 temperature=307.780 | | Etotal =-20213.193 grad(E)=27.768 E(BOND)=2779.251 E(ANGL)=1952.503 | | E(DIHE)=1072.172 E(IMPR)=171.329 E(VDW )=1653.634 E(ELEC)=-29863.061 | | E(HARM)=1965.040 E(CDIH)=21.001 E(NCS )=0.000 E(NOE )=34.937 | | 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)=-11847.114 E(kin)=8058.542 temperature=301.158 | | Etotal =-19905.656 grad(E)=28.699 E(BOND)=2986.177 E(ANGL)=2081.374 | | E(DIHE)=1079.108 E(IMPR)=172.092 E(VDW )=1576.330 E(ELEC)=-29897.911 | | E(HARM)=2051.498 E(CDIH)=11.996 E(NCS )=0.000 E(NOE )=33.679 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.919 E(kin)=120.403 temperature=4.500 | | Etotal =141.172 grad(E)=0.640 E(BOND)=145.519 E(ANGL)=80.180 | | E(DIHE)=2.922 E(IMPR)=1.536 E(VDW )=35.055 E(ELEC)=118.649 | | E(HARM)=53.010 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12255.339 E(kin)=7853.818 temperature=293.507 | | Etotal =-20109.158 grad(E)=28.371 E(BOND)=2946.759 E(ANGL)=2051.353 | | E(DIHE)=1075.321 E(IMPR)=174.856 E(VDW )=1601.029 E(ELEC)=-29964.687 | | E(HARM)=1961.327 E(CDIH)=12.577 E(NCS )=0.000 E(NOE )=32.307 | | 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 200 steps ----------------------- | E(kin)+E(total)=1075.859 E(kin)=409.897 temperature=15.318 | | Etotal =788.863 grad(E)=1.316 E(BOND)=209.017 E(ANGL)=153.791 | | E(DIHE)=3.616 E(IMPR)=10.855 E(VDW )=113.087 E(ELEC)=264.336 | | E(HARM)=398.277 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=3.524 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.55657 -0.17497 -10.83828 velocity [A/ps] : 0.01449 -0.01045 0.00845 ang. mom. [amu A/ps] :-149136.94555-194389.91655 -22224.09652 kin. ener. [Kcal/mol] : 0.20947 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: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3474 atoms have been selected out of 8977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.55657 -0.17497 -10.83828 velocity [A/ps] : 0.01044 0.00045 -0.01594 ang. mom. [amu A/ps] :-141791.50379 -15994.18038 192668.53171 kin. ener. [Kcal/mol] : 0.19488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.55657 -0.17497 -10.83828 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)=-11325.615 E(kin)=10852.618 temperature=405.576 | | Etotal =-22178.233 grad(E)=27.270 E(BOND)=2779.251 E(ANGL)=1952.503 | | E(DIHE)=1072.172 E(IMPR)=171.329 E(VDW )=1653.634 E(ELEC)=-29863.061 | | E(HARM)=0.000 E(CDIH)=21.001 E(NCS )=0.000 E(NOE )=34.937 | | 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 876942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6161.633 E(kin)=10388.571 temperature=388.234 | | Etotal =-16550.204 grad(E)=33.893 E(BOND)=4221.414 E(ANGL)=2679.614 | | E(DIHE)=1091.855 E(IMPR)=213.828 E(VDW )=1386.899 E(ELEC)=-29228.061 | | E(HARM)=3022.467 E(CDIH)=20.153 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8403.682 E(kin)=9851.463 temperature=368.162 | | Etotal =-18255.144 grad(E)=31.966 E(BOND)=3621.564 E(ANGL)=2504.454 | | E(DIHE)=1079.760 E(IMPR)=186.730 E(VDW )=1582.020 E(ELEC)=-29584.295 | | E(HARM)=2291.597 E(CDIH)=16.143 E(NCS )=0.000 E(NOE )=46.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1750.323 E(kin)=435.658 temperature=16.281 | | Etotal =1580.125 grad(E)=1.633 E(BOND)=288.170 E(ANGL)=208.278 | | E(DIHE)=5.639 E(IMPR)=15.709 E(VDW )=138.805 E(ELEC)=327.518 | | E(HARM)=1013.960 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=4.699 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 877274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6272.018 E(kin)=10761.199 temperature=402.160 | | Etotal =-17033.217 grad(E)=34.279 E(BOND)=3999.795 E(ANGL)=2809.875 | | E(DIHE)=1086.898 E(IMPR)=214.505 E(VDW )=1788.307 E(ELEC)=-29601.430 | | E(HARM)=2614.003 E(CDIH)=15.806 E(NCS )=0.000 E(NOE )=39.025 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6144.482 E(kin)=10733.738 temperature=401.133 | | Etotal =-16878.220 grad(E)=33.826 E(BOND)=3986.114 E(ANGL)=2755.503 | | E(DIHE)=1088.804 E(IMPR)=218.911 E(VDW )=1547.932 E(ELEC)=-29197.383 | | E(HARM)=2668.880 E(CDIH)=16.684 E(NCS )=0.000 E(NOE )=36.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.304 E(kin)=165.218 temperature=6.174 | | Etotal =183.725 grad(E)=0.641 E(BOND)=187.152 E(ANGL)=96.292 | | E(DIHE)=4.069 E(IMPR)=5.389 E(VDW )=118.109 E(ELEC)=203.267 | | E(HARM)=116.372 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=3.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7274.082 E(kin)=10292.600 temperature=384.648 | | Etotal =-17566.682 grad(E)=32.896 E(BOND)=3803.839 E(ANGL)=2629.978 | | E(DIHE)=1084.282 E(IMPR)=202.821 E(VDW )=1564.976 E(ELEC)=-29390.839 | | E(HARM)=2480.238 E(CDIH)=16.413 E(NCS )=0.000 E(NOE )=41.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1676.454 E(kin)=550.590 temperature=20.576 | | Etotal =1318.809 grad(E)=1.550 E(BOND)=303.740 E(ANGL)=205.139 | | E(DIHE)=6.680 E(IMPR)=19.920 E(VDW )=129.995 E(ELEC)=334.242 | | E(HARM)=745.932 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 877308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6423.895 E(kin)=10603.014 temperature=396.248 | | Etotal =-17026.908 grad(E)=33.792 E(BOND)=3827.378 E(ANGL)=2759.959 | | E(DIHE)=1082.599 E(IMPR)=209.174 E(VDW )=1480.214 E(ELEC)=-29066.980 | | E(HARM)=2625.262 E(CDIH)=13.769 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6387.697 E(kin)=10722.079 temperature=400.698 | | Etotal =-17109.776 grad(E)=33.627 E(BOND)=3908.014 E(ANGL)=2700.353 | | E(DIHE)=1080.097 E(IMPR)=199.891 E(VDW )=1647.153 E(ELEC)=-29309.511 | | E(HARM)=2599.200 E(CDIH)=16.908 E(NCS )=0.000 E(NOE )=48.119 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.148 E(kin)=122.392 temperature=4.574 | | Etotal =116.571 grad(E)=0.526 E(BOND)=148.452 E(ANGL)=94.556 | | E(DIHE)=3.082 E(IMPR)=4.875 E(VDW )=117.144 E(ELEC)=151.391 | | E(HARM)=18.058 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=6.547 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6978.620 E(kin)=10435.760 temperature=389.998 | | Etotal =-17414.380 grad(E)=33.140 E(BOND)=3838.564 E(ANGL)=2653.436 | | E(DIHE)=1082.887 E(IMPR)=201.844 E(VDW )=1592.369 E(ELEC)=-29363.729 | | E(HARM)=2519.892 E(CDIH)=16.578 E(NCS )=0.000 E(NOE )=43.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1431.274 E(kin)=498.079 temperature=18.614 | | Etotal =1100.193 grad(E)=1.347 E(BOND)=266.951 E(ANGL)=179.264 | | E(DIHE)=6.067 E(IMPR)=16.564 E(VDW )=131.684 E(ELEC)=289.116 | | E(HARM)=611.716 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=7.284 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 877071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6430.021 E(kin)=11069.481 temperature=413.681 | | Etotal =-17499.502 grad(E)=32.364 E(BOND)=3721.880 E(ANGL)=2553.732 | | E(DIHE)=1088.588 E(IMPR)=208.914 E(VDW )=1626.243 E(ELEC)=-29266.756 | | E(HARM)=2508.202 E(CDIH)=17.891 E(NCS )=0.000 E(NOE )=41.803 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6381.547 E(kin)=10714.122 temperature=400.400 | | Etotal =-17095.669 grad(E)=33.584 E(BOND)=3895.751 E(ANGL)=2726.686 | | E(DIHE)=1087.348 E(IMPR)=204.866 E(VDW )=1554.763 E(ELEC)=-29235.341 | | E(HARM)=2612.271 E(CDIH)=17.244 E(NCS )=0.000 E(NOE )=40.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.078 E(kin)=129.961 temperature=4.857 | | Etotal =133.821 grad(E)=0.636 E(BOND)=159.043 E(ANGL)=82.745 | | E(DIHE)=2.919 E(IMPR)=6.333 E(VDW )=53.289 E(ELEC)=126.076 | | E(HARM)=27.448 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=2.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6829.352 E(kin)=10505.350 temperature=392.598 | | Etotal =-17334.702 grad(E)=33.251 E(BOND)=3852.861 E(ANGL)=2671.749 | | E(DIHE)=1084.002 E(IMPR)=202.600 E(VDW )=1582.967 E(ELEC)=-29331.632 | | E(HARM)=2542.987 E(CDIH)=16.745 E(NCS )=0.000 E(NOE )=43.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1266.239 E(kin)=452.562 temperature=16.913 | | Etotal =965.061 grad(E)=1.224 E(BOND)=245.732 E(ANGL)=163.766 | | E(DIHE)=5.785 E(IMPR)=14.748 E(VDW )=118.240 E(ELEC)=264.113 | | E(HARM)=531.447 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=6.582 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.55903 -0.17740 -10.83944 velocity [A/ps] : -0.02633 0.01728 -0.02298 ang. mom. [amu A/ps] : 19994.44370-353227.33878-295003.77049 kin. ener. [Kcal/mol] : 0.81546 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: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3474 atoms have been selected out of 8977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.55903 -0.17740 -10.83944 velocity [A/ps] : 0.01216 0.02411 0.03386 ang. mom. [amu A/ps] : 59839.75002-140718.30927 -82741.30493 kin. ener. [Kcal/mol] : 1.00586 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.55903 -0.17740 -10.83944 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)=-6686.776 E(kin)=13320.928 temperature=497.820 | | Etotal =-20007.704 grad(E)=31.892 E(BOND)=3721.880 E(ANGL)=2553.732 | | E(DIHE)=1088.588 E(IMPR)=208.914 E(VDW )=1626.243 E(ELEC)=-29266.756 | | E(HARM)=0.000 E(CDIH)=17.891 E(NCS )=0.000 E(NOE )=41.803 | | 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 877136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-558.515 E(kin)=12963.364 temperature=484.457 | | Etotal =-13521.880 grad(E)=38.540 E(BOND)=5005.328 E(ANGL)=3401.389 | | E(DIHE)=1097.916 E(IMPR)=237.869 E(VDW )=1185.323 E(ELEC)=-28239.616 | | E(HARM)=3717.234 E(CDIH)=22.359 E(NCS )=0.000 E(NOE )=50.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3275.990 E(kin)=12369.926 temperature=462.280 | | Etotal =-15645.916 grad(E)=36.288 E(BOND)=4481.251 E(ANGL)=3090.254 | | E(DIHE)=1094.112 E(IMPR)=217.685 E(VDW )=1485.177 E(ELEC)=-28802.219 | | E(HARM)=2723.032 E(CDIH)=17.201 E(NCS )=0.000 E(NOE )=47.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2041.659 E(kin)=447.356 temperature=16.718 | | Etotal =1860.585 grad(E)=1.657 E(BOND)=314.056 E(ANGL)=214.704 | | E(DIHE)=2.905 E(IMPR)=16.688 E(VDW )=224.977 E(ELEC)=393.651 | | E(HARM)=1245.535 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=4.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 878591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-796.963 E(kin)=13315.428 temperature=497.615 | | Etotal =-14112.392 grad(E)=38.664 E(BOND)=5057.273 E(ANGL)=3465.633 | | E(DIHE)=1108.938 E(IMPR)=241.989 E(VDW )=1751.281 E(ELEC)=-28888.535 | | E(HARM)=3076.495 E(CDIH)=28.578 E(NCS )=0.000 E(NOE )=45.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-545.691 E(kin)=13429.853 temperature=501.891 | | Etotal =-13975.544 grad(E)=38.279 E(BOND)=4897.889 E(ANGL)=3386.313 | | E(DIHE)=1105.592 E(IMPR)=245.763 E(VDW )=1420.878 E(ELEC)=-28304.490 | | E(HARM)=3203.610 E(CDIH)=21.773 E(NCS )=0.000 E(NOE )=47.129 | | 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)=150.929 E(kin)=167.248 temperature=6.250 | | Etotal =238.600 grad(E)=0.507 E(BOND)=138.998 E(ANGL)=112.079 | | E(DIHE)=4.295 E(IMPR)=5.315 E(VDW )=199.226 E(ELEC)=226.479 | | E(HARM)=201.300 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=5.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1910.841 E(kin)=12899.889 temperature=482.085 | | Etotal =-14810.730 grad(E)=37.284 E(BOND)=4689.570 E(ANGL)=3238.283 | | E(DIHE)=1099.852 E(IMPR)=231.724 E(VDW )=1453.027 E(ELEC)=-28553.355 | | E(HARM)=2963.321 E(CDIH)=19.487 E(NCS )=0.000 E(NOE )=47.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1989.776 E(kin)=628.419 temperature=23.485 | | Etotal =1567.447 grad(E)=1.579 E(BOND)=319.957 E(ANGL)=226.368 | | E(DIHE)=6.811 E(IMPR)=18.721 E(VDW )=214.910 E(ELEC)=406.276 | | E(HARM)=923.947 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=4.968 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 878868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-817.289 E(kin)=13354.926 temperature=499.091 | | Etotal =-14172.215 grad(E)=37.990 E(BOND)=4784.934 E(ANGL)=3449.990 | | E(DIHE)=1104.794 E(IMPR)=230.207 E(VDW )=1464.568 E(ELEC)=-28439.857 | | E(HARM)=3163.967 E(CDIH)=9.928 E(NCS )=0.000 E(NOE )=59.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-914.494 E(kin)=13380.038 temperature=500.029 | | Etotal =-14294.532 grad(E)=38.056 E(BOND)=4844.660 E(ANGL)=3324.849 | | E(DIHE)=1106.895 E(IMPR)=229.207 E(VDW )=1650.747 E(ELEC)=-28646.620 | | E(HARM)=3130.760 E(CDIH)=19.119 E(NCS )=0.000 E(NOE )=45.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.565 E(kin)=136.438 temperature=5.099 | | Etotal =144.507 grad(E)=0.500 E(BOND)=106.901 E(ANGL)=97.762 | | E(DIHE)=5.822 E(IMPR)=11.003 E(VDW )=93.037 E(ELEC)=141.996 | | E(HARM)=22.475 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=6.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1578.725 E(kin)=13059.939 temperature=488.067 | | Etotal =-14638.664 grad(E)=37.541 E(BOND)=4741.267 E(ANGL)=3267.138 | | E(DIHE)=1102.200 E(IMPR)=230.885 E(VDW )=1518.934 E(ELEC)=-28584.443 | | E(HARM)=3019.134 E(CDIH)=19.364 E(NCS )=0.000 E(NOE )=46.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1691.561 E(kin)=566.313 temperature=21.164 | | Etotal =1305.412 grad(E)=1.370 E(BOND)=278.214 E(ANGL)=197.516 | | E(DIHE)=7.297 E(IMPR)=16.596 E(VDW )=205.824 E(ELEC)=344.520 | | E(HARM)=758.629 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=5.659 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 877251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-883.956 E(kin)=13569.302 temperature=507.102 | | Etotal =-14453.258 grad(E)=37.514 E(BOND)=4737.789 E(ANGL)=3195.085 | | E(DIHE)=1094.056 E(IMPR)=232.250 E(VDW )=1536.042 E(ELEC)=-28352.949 | | E(HARM)=3026.240 E(CDIH)=28.616 E(NCS )=0.000 E(NOE )=49.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-819.518 E(kin)=13395.750 temperature=500.616 | | Etotal =-14215.267 grad(E)=38.070 E(BOND)=4827.130 E(ANGL)=3319.725 | | E(DIHE)=1103.057 E(IMPR)=227.130 E(VDW )=1463.108 E(ELEC)=-28379.262 | | E(HARM)=3152.020 E(CDIH)=19.091 E(NCS )=0.000 E(NOE )=52.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.167 E(kin)=120.353 temperature=4.498 | | Etotal =126.014 grad(E)=0.473 E(BOND)=124.221 E(ANGL)=80.907 | | E(DIHE)=3.675 E(IMPR)=8.667 E(VDW )=30.995 E(ELEC)=89.157 | | E(HARM)=49.247 E(CDIH)=4.482 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 200 steps ----------------------------- | E(kin)+E(total)=-1388.923 E(kin)=13143.891 temperature=491.204 | | Etotal =-14532.815 grad(E)=37.673 E(BOND)=4762.733 E(ANGL)=3280.285 | | E(DIHE)=1102.414 E(IMPR)=229.946 E(VDW )=1504.978 E(ELEC)=-28533.148 | | E(HARM)=3052.355 E(CDIH)=19.296 E(NCS )=0.000 E(NOE )=48.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1501.472 E(kin)=515.071 temperature=19.249 | | Etotal =1147.021 grad(E)=1.232 E(BOND)=251.579 E(ANGL)=177.241 | | E(DIHE)=6.592 E(IMPR)=15.099 E(VDW )=180.547 E(ELEC)=314.486 | | E(HARM)=659.966 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=5.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : -0.02598 -0.03393 0.05925 ang. mom. [amu A/ps] : 239074.25628 524311.33088-235728.03535 kin. ener. [Kcal/mol] : 2.86247 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: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8977 SELRPN: 0 atoms have been selected out of 8977 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.00385 -0.01677 -0.00780 ang. mom. [amu A/ps] : 500963.33043 373437.51287 292079.21798 kin. ener. [Kcal/mol] : 0.19134 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 21849 exclusions, 7197 interactions(1-4) and 14652 GB exclusions NBONDS: found 877946 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)=-1840.095 E(kin)=13451.292 temperature=502.692 | | Etotal =-15291.387 grad(E)=37.052 E(BOND)=4737.789 E(ANGL)=3195.085 | | E(DIHE)=3282.167 E(IMPR)=232.250 E(VDW )=1536.042 E(ELEC)=-28352.949 | | E(HARM)=0.000 E(CDIH)=28.616 E(NCS )=0.000 E(NOE )=49.614 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 878112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1636.506 E(kin)=13426.722 temperature=501.774 | | Etotal =-15063.228 grad(E)=37.187 E(BOND)=4519.514 E(ANGL)=3588.699 | | E(DIHE)=2802.995 E(IMPR)=275.293 E(VDW )=1115.667 E(ELEC)=-27467.468 | | E(HARM)=0.000 E(CDIH)=27.102 E(NCS )=0.000 E(NOE )=74.969 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1669.328 E(kin)=13353.540 temperature=499.039 | | Etotal =-15022.867 grad(E)=37.086 E(BOND)=4600.769 E(ANGL)=3499.662 | | E(DIHE)=3047.938 E(IMPR)=245.351 E(VDW )=1496.606 E(ELEC)=-28002.744 | | E(HARM)=0.000 E(CDIH)=25.108 E(NCS )=0.000 E(NOE )=64.443 | | 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 50 steps ----------------------- | E(kin)+E(total)=181.310 E(kin)=178.588 temperature=6.674 | | Etotal =230.263 grad(E)=0.311 E(BOND)=130.227 E(ANGL)=109.057 | | E(DIHE)=127.751 E(IMPR)=12.174 E(VDW )=198.350 E(ELEC)=311.879 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=11.854 | | 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 880032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2266.627 E(kin)=13313.628 temperature=497.547 | | Etotal =-15580.255 grad(E)=36.860 E(BOND)=4393.181 E(ANGL)=3748.370 | | E(DIHE)=2664.769 E(IMPR)=312.766 E(VDW )=953.368 E(ELEC)=-27776.782 | | E(HARM)=0.000 E(CDIH)=31.194 E(NCS )=0.000 E(NOE )=92.880 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2021.211 E(kin)=13455.405 temperature=502.846 | | Etotal =-15476.616 grad(E)=36.770 E(BOND)=4505.517 E(ANGL)=3650.927 | | E(DIHE)=2716.927 E(IMPR)=291.542 E(VDW )=924.647 E(ELEC)=-27662.395 | | E(HARM)=0.000 E(CDIH)=26.323 E(NCS )=0.000 E(NOE )=69.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.820 E(kin)=120.678 temperature=4.510 | | Etotal =196.307 grad(E)=0.372 E(BOND)=121.409 E(ANGL)=67.677 | | E(DIHE)=43.199 E(IMPR)=11.270 E(VDW )=74.640 E(ELEC)=153.905 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=8.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1845.269 E(kin)=13404.472 temperature=500.942 | | Etotal =-15249.741 grad(E)=36.928 E(BOND)=4553.143 E(ANGL)=3575.295 | | E(DIHE)=2882.432 E(IMPR)=268.446 E(VDW )=1210.626 E(ELEC)=-27832.569 | | E(HARM)=0.000 E(CDIH)=25.716 E(NCS )=0.000 E(NOE )=67.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=258.382 E(kin)=160.694 temperature=6.005 | | Etotal =311.850 grad(E)=0.377 E(BOND)=134.603 E(ANGL)=118.140 | | E(DIHE)=191.011 E(IMPR)=25.904 E(VDW )=322.864 E(ELEC)=299.060 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=10.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 886492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2388.323 E(kin)=13456.412 temperature=502.883 | | Etotal =-15844.735 grad(E)=36.942 E(BOND)=4296.171 E(ANGL)=3754.822 | | E(DIHE)=2696.454 E(IMPR)=315.544 E(VDW )=1083.110 E(ELEC)=-28091.049 | | E(HARM)=0.000 E(CDIH)=21.819 E(NCS )=0.000 E(NOE )=78.394 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2311.877 E(kin)=13400.196 temperature=500.782 | | Etotal =-15712.073 grad(E)=36.550 E(BOND)=4451.480 E(ANGL)=3697.233 | | E(DIHE)=2677.036 E(IMPR)=314.566 E(VDW )=924.713 E(ELEC)=-27891.208 | | E(HARM)=0.000 E(CDIH)=27.103 E(NCS )=0.000 E(NOE )=87.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.945 E(kin)=100.275 temperature=3.747 | | Etotal =115.026 grad(E)=0.291 E(BOND)=94.726 E(ANGL)=52.305 | | E(DIHE)=8.286 E(IMPR)=5.607 E(VDW )=71.221 E(ELEC)=119.727 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=7.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2000.805 E(kin)=13403.047 temperature=500.889 | | Etotal =-15403.852 grad(E)=36.802 E(BOND)=4519.256 E(ANGL)=3615.941 | | E(DIHE)=2813.967 E(IMPR)=283.820 E(VDW )=1115.322 E(ELEC)=-27852.115 | | E(HARM)=0.000 E(CDIH)=26.178 E(NCS )=0.000 E(NOE )=73.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=306.547 E(kin)=143.425 temperature=5.360 | | Etotal =341.678 grad(E)=0.393 E(BOND)=131.781 E(ANGL)=116.280 | | E(DIHE)=183.634 E(IMPR)=30.504 E(VDW )=298.916 E(ELEC)=255.278 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=13.503 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 895978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2961.143 E(kin)=13476.772 temperature=503.644 | | Etotal =-16437.915 grad(E)=36.407 E(BOND)=4370.793 E(ANGL)=3669.321 | | E(DIHE)=2640.372 E(IMPR)=326.154 E(VDW )=1198.242 E(ELEC)=-28746.359 | | E(HARM)=0.000 E(CDIH)=22.388 E(NCS )=0.000 E(NOE )=81.174 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2611.791 E(kin)=13450.954 temperature=502.679 | | Etotal =-16062.745 grad(E)=36.385 E(BOND)=4429.185 E(ANGL)=3735.597 | | E(DIHE)=2664.721 E(IMPR)=328.956 E(VDW )=1156.202 E(ELEC)=-28480.415 | | E(HARM)=0.000 E(CDIH)=25.955 E(NCS )=0.000 E(NOE )=77.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.412 E(kin)=114.429 temperature=4.276 | | Etotal =244.405 grad(E)=0.439 E(BOND)=92.562 E(ANGL)=69.201 | | E(DIHE)=10.685 E(IMPR)=4.338 E(VDW )=48.281 E(ELEC)=192.228 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2153.552 E(kin)=13415.024 temperature=501.337 | | Etotal =-15568.575 grad(E)=36.698 E(BOND)=4496.738 E(ANGL)=3645.855 | | E(DIHE)=2776.655 E(IMPR)=295.104 E(VDW )=1125.542 E(ELEC)=-28009.190 | | E(HARM)=0.000 E(CDIH)=26.122 E(NCS )=0.000 E(NOE )=74.599 | | 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 200 steps ----------------------- | E(kin)+E(total)=386.092 E(kin)=138.318 temperature=5.169 | | Etotal =428.827 grad(E)=0.444 E(BOND)=129.181 E(ANGL)=118.416 | | E(DIHE)=171.744 E(IMPR)=32.933 E(VDW )=260.594 E(ELEC)=363.498 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=12.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 907298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3284.289 E(kin)=13471.474 temperature=503.446 | | Etotal =-16755.763 grad(E)=35.669 E(BOND)=4321.627 E(ANGL)=3660.571 | | E(DIHE)=2603.542 E(IMPR)=344.776 E(VDW )=1235.619 E(ELEC)=-29011.383 | | E(HARM)=0.000 E(CDIH)=17.132 E(NCS )=0.000 E(NOE )=72.352 | | 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)=-3141.116 E(kin)=13415.868 temperature=501.368 | | Etotal =-16556.984 grad(E)=36.037 E(BOND)=4368.395 E(ANGL)=3661.574 | | E(DIHE)=2633.767 E(IMPR)=338.103 E(VDW )=1228.964 E(ELEC)=-28884.148 | | E(HARM)=0.000 E(CDIH)=24.983 E(NCS )=0.000 E(NOE )=71.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.367 E(kin)=75.096 temperature=2.806 | | Etotal =104.622 grad(E)=0.226 E(BOND)=92.279 E(ANGL)=55.449 | | E(DIHE)=11.571 E(IMPR)=9.775 E(VDW )=22.628 E(ELEC)=80.272 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=8.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-2351.064 E(kin)=13415.193 temperature=501.343 | | Etotal =-15766.257 grad(E)=36.566 E(BOND)=4471.069 E(ANGL)=3648.999 | | E(DIHE)=2748.078 E(IMPR)=303.704 E(VDW )=1146.226 E(ELEC)=-28184.182 | | E(HARM)=0.000 E(CDIH)=25.894 E(NCS )=0.000 E(NOE )=73.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=525.743 E(kin)=128.193 temperature=4.791 | | Etotal =552.825 grad(E)=0.487 E(BOND)=132.999 E(ANGL)=108.961 | | E(DIHE)=163.983 E(IMPR)=34.389 E(VDW )=236.942 E(ELEC)=479.042 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=11.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 920055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3374.038 E(kin)=13292.495 temperature=496.757 | | Etotal =-16666.534 grad(E)=35.723 E(BOND)=4406.373 E(ANGL)=3618.731 | | E(DIHE)=2652.944 E(IMPR)=367.688 E(VDW )=1169.879 E(ELEC)=-28964.825 | | E(HARM)=0.000 E(CDIH)=21.433 E(NCS )=0.000 E(NOE )=61.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3353.777 E(kin)=13385.429 temperature=500.231 | | Etotal =-16739.207 grad(E)=35.874 E(BOND)=4323.432 E(ANGL)=3684.382 | | E(DIHE)=2615.853 E(IMPR)=358.561 E(VDW )=1187.248 E(ELEC)=-29006.597 | | E(HARM)=0.000 E(CDIH)=24.654 E(NCS )=0.000 E(NOE )=73.260 | | 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)=55.412 E(kin)=72.220 temperature=2.699 | | Etotal =85.813 grad(E)=0.246 E(BOND)=76.617 E(ANGL)=56.790 | | E(DIHE)=16.077 E(IMPR)=10.540 E(VDW )=61.682 E(ELEC)=77.074 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=8.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2518.183 E(kin)=13410.232 temperature=501.157 | | Etotal =-15928.415 grad(E)=36.450 E(BOND)=4446.463 E(ANGL)=3654.896 | | E(DIHE)=2726.040 E(IMPR)=312.847 E(VDW )=1153.063 E(ELEC)=-28321.251 | | E(HARM)=0.000 E(CDIH)=25.688 E(NCS )=0.000 E(NOE )=73.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=608.681 E(kin)=121.189 temperature=4.529 | | Etotal =622.402 grad(E)=0.524 E(BOND)=136.917 E(ANGL)=102.981 | | E(DIHE)=157.734 E(IMPR)=37.709 E(VDW )=218.294 E(ELEC)=534.943 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=11.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3628.368 E(kin)=13462.140 temperature=503.097 | | Etotal =-17090.508 grad(E)=35.460 E(BOND)=4381.335 E(ANGL)=3554.483 | | E(DIHE)=2611.214 E(IMPR)=359.700 E(VDW )=1277.059 E(ELEC)=-29368.359 | | E(HARM)=0.000 E(CDIH)=22.047 E(NCS )=0.000 E(NOE )=72.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3421.272 E(kin)=13414.451 temperature=501.315 | | Etotal =-16835.724 grad(E)=35.850 E(BOND)=4316.050 E(ANGL)=3654.387 | | E(DIHE)=2637.423 E(IMPR)=352.634 E(VDW )=1234.132 E(ELEC)=-29122.057 | | E(HARM)=0.000 E(CDIH)=23.333 E(NCS )=0.000 E(NOE )=68.374 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.581 E(kin)=67.740 temperature=2.532 | | Etotal =128.681 grad(E)=0.213 E(BOND)=77.626 E(ANGL)=54.416 | | E(DIHE)=17.221 E(IMPR)=7.436 E(VDW )=40.183 E(ELEC)=115.897 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=5.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-2647.196 E(kin)=13410.835 temperature=501.180 | | Etotal =-16058.031 grad(E)=36.365 E(BOND)=4427.833 E(ANGL)=3654.823 | | E(DIHE)=2713.381 E(IMPR)=318.530 E(VDW )=1164.645 E(ELEC)=-28435.652 | | E(HARM)=0.000 E(CDIH)=25.351 E(NCS )=0.000 E(NOE )=73.058 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=646.956 E(kin)=115.093 temperature=4.301 | | Etotal =659.704 grad(E)=0.535 E(BOND)=137.883 E(ANGL)=97.535 | | E(DIHE)=149.431 E(IMPR)=37.691 E(VDW )=204.647 E(ELEC)=570.726 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=10.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3784.387 E(kin)=13443.707 temperature=502.408 | | Etotal =-17228.094 grad(E)=35.270 E(BOND)=4362.788 E(ANGL)=3635.195 | | E(DIHE)=2619.370 E(IMPR)=331.797 E(VDW )=1116.416 E(ELEC)=-29392.028 | | E(HARM)=0.000 E(CDIH)=25.494 E(NCS )=0.000 E(NOE )=72.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3661.213 E(kin)=13397.409 temperature=500.678 | | Etotal =-17058.622 grad(E)=35.659 E(BOND)=4295.476 E(ANGL)=3647.248 | | E(DIHE)=2619.721 E(IMPR)=345.563 E(VDW )=1187.569 E(ELEC)=-29258.246 | | E(HARM)=0.000 E(CDIH)=28.102 E(NCS )=0.000 E(NOE )=75.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.738 E(kin)=60.675 temperature=2.267 | | Etotal =86.385 grad(E)=0.225 E(BOND)=71.585 E(ANGL)=51.523 | | E(DIHE)=13.892 E(IMPR)=12.129 E(VDW )=48.404 E(ELEC)=86.825 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=7.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-2773.948 E(kin)=13409.157 temperature=501.117 | | Etotal =-16183.105 grad(E)=36.276 E(BOND)=4411.288 E(ANGL)=3653.876 | | E(DIHE)=2701.673 E(IMPR)=321.910 E(VDW )=1167.510 E(ELEC)=-28538.476 | | E(HARM)=0.000 E(CDIH)=25.695 E(NCS )=0.000 E(NOE )=73.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=692.093 E(kin)=109.866 temperature=4.106 | | Etotal =700.889 grad(E)=0.558 E(BOND)=138.535 E(ANGL)=93.070 | | E(DIHE)=143.255 E(IMPR)=36.624 E(VDW )=192.342 E(ELEC)=599.970 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=10.393 | | 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 959194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3999.491 E(kin)=13483.497 temperature=503.895 | | Etotal =-17482.989 grad(E)=35.048 E(BOND)=4204.838 E(ANGL)=3587.782 | | E(DIHE)=2627.997 E(IMPR)=325.349 E(VDW )=1197.032 E(ELEC)=-29514.244 | | E(HARM)=0.000 E(CDIH)=24.205 E(NCS )=0.000 E(NOE )=64.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3875.600 E(kin)=13406.667 temperature=501.024 | | Etotal =-17282.267 grad(E)=35.491 E(BOND)=4243.489 E(ANGL)=3621.360 | | E(DIHE)=2631.207 E(IMPR)=337.829 E(VDW )=1101.034 E(ELEC)=-29303.506 | | E(HARM)=0.000 E(CDIH)=25.163 E(NCS )=0.000 E(NOE )=61.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.467 E(kin)=65.364 temperature=2.443 | | Etotal =86.014 grad(E)=0.256 E(BOND)=68.627 E(ANGL)=53.364 | | E(DIHE)=10.030 E(IMPR)=10.934 E(VDW )=57.949 E(ELEC)=92.941 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=4.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-2896.354 E(kin)=13408.880 temperature=501.107 | | Etotal =-16305.234 grad(E)=36.189 E(BOND)=4392.644 E(ANGL)=3650.263 | | E(DIHE)=2693.843 E(IMPR)=323.678 E(VDW )=1160.124 E(ELEC)=-28623.479 | | E(HARM)=0.000 E(CDIH)=25.636 E(NCS )=0.000 E(NOE )=72.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=738.864 E(kin)=105.852 temperature=3.956 | | Etotal =746.196 grad(E)=0.587 E(BOND)=142.701 E(ANGL)=90.114 | | E(DIHE)=136.907 E(IMPR)=35.080 E(VDW )=183.561 E(ELEC)=615.412 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=10.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 973699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-4179.935 E(kin)=13362.458 temperature=499.372 | | Etotal =-17542.392 grad(E)=35.386 E(BOND)=4317.363 E(ANGL)=3608.125 | | E(DIHE)=2608.219 E(IMPR)=328.979 E(VDW )=1214.335 E(ELEC)=-29704.952 | | E(HARM)=0.000 E(CDIH)=25.399 E(NCS )=0.000 E(NOE )=60.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4093.801 E(kin)=13400.544 temperature=500.795 | | Etotal =-17494.345 grad(E)=35.336 E(BOND)=4232.849 E(ANGL)=3597.881 | | E(DIHE)=2615.784 E(IMPR)=322.745 E(VDW )=1250.042 E(ELEC)=-29613.558 | | E(HARM)=0.000 E(CDIH)=25.405 E(NCS )=0.000 E(NOE )=74.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.925 E(kin)=57.791 temperature=2.160 | | Etotal =93.443 grad(E)=0.182 E(BOND)=71.984 E(ANGL)=41.961 | | E(DIHE)=14.784 E(IMPR)=10.447 E(VDW )=17.184 E(ELEC)=82.606 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=9.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3016.099 E(kin)=13408.046 temperature=501.076 | | Etotal =-16424.145 grad(E)=36.104 E(BOND)=4376.664 E(ANGL)=3645.025 | | E(DIHE)=2686.038 E(IMPR)=323.585 E(VDW )=1169.116 E(ELEC)=-28722.487 | | E(HARM)=0.000 E(CDIH)=25.613 E(NCS )=0.000 E(NOE )=72.302 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=788.025 E(kin)=102.100 temperature=3.816 | | Etotal =793.259 grad(E)=0.616 E(BOND)=145.408 E(ANGL)=87.929 | | E(DIHE)=132.058 E(IMPR)=33.444 E(VDW )=176.302 E(ELEC)=655.564 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=10.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 985051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-4316.098 E(kin)=13441.336 temperature=502.320 | | Etotal =-17757.434 grad(E)=34.846 E(BOND)=4201.866 E(ANGL)=3561.288 | | E(DIHE)=2605.585 E(IMPR)=344.688 E(VDW )=1209.632 E(ELEC)=-29779.203 | | E(HARM)=0.000 E(CDIH)=19.126 E(NCS )=0.000 E(NOE )=79.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4189.810 E(kin)=13396.917 temperature=500.660 | | Etotal =-17586.727 grad(E)=35.211 E(BOND)=4212.159 E(ANGL)=3606.700 | | E(DIHE)=2600.447 E(IMPR)=344.973 E(VDW )=1144.309 E(ELEC)=-29586.440 | | E(HARM)=0.000 E(CDIH)=23.647 E(NCS )=0.000 E(NOE )=67.476 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.335 E(kin)=51.516 temperature=1.925 | | Etotal =74.478 grad(E)=0.171 E(BOND)=58.764 E(ANGL)=53.239 | | E(DIHE)=5.922 E(IMPR)=6.956 E(VDW )=41.595 E(ELEC)=94.103 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=10.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3122.800 E(kin)=13407.035 temperature=501.038 | | Etotal =-16529.834 grad(E)=36.023 E(BOND)=4361.709 E(ANGL)=3641.541 | | E(DIHE)=2678.257 E(IMPR)=325.529 E(VDW )=1166.860 E(ELEC)=-28801.029 | | E(HARM)=0.000 E(CDIH)=25.434 E(NCS )=0.000 E(NOE )=71.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=823.708 E(kin)=98.632 temperature=3.686 | | Etotal =827.201 grad(E)=0.643 E(BOND)=147.553 E(ANGL)=86.068 | | E(DIHE)=128.306 E(IMPR)=32.543 E(VDW )=168.715 E(ELEC)=673.192 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=10.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1000177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4293.469 E(kin)=13290.338 temperature=496.677 | | Etotal =-17583.807 grad(E)=35.157 E(BOND)=4298.777 E(ANGL)=3633.046 | | E(DIHE)=2565.284 E(IMPR)=347.993 E(VDW )=1181.408 E(ELEC)=-29690.335 | | E(HARM)=0.000 E(CDIH)=22.898 E(NCS )=0.000 E(NOE )=57.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4307.377 E(kin)=13372.673 temperature=499.754 | | Etotal =-17680.050 grad(E)=35.182 E(BOND)=4214.658 E(ANGL)=3563.058 | | E(DIHE)=2588.377 E(IMPR)=347.363 E(VDW )=1185.715 E(ELEC)=-29683.239 | | E(HARM)=0.000 E(CDIH)=26.872 E(NCS )=0.000 E(NOE )=77.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.525 E(kin)=44.803 temperature=1.674 | | Etotal =45.754 grad(E)=0.143 E(BOND)=68.920 E(ANGL)=38.745 | | E(DIHE)=11.299 E(IMPR)=5.440 E(VDW )=23.607 E(ELEC)=41.041 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=9.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3221.514 E(kin)=13404.171 temperature=500.931 | | Etotal =-16625.686 grad(E)=35.953 E(BOND)=4349.455 E(ANGL)=3635.001 | | E(DIHE)=2670.767 E(IMPR)=327.349 E(VDW )=1168.432 E(ELEC)=-28874.546 | | E(HARM)=0.000 E(CDIH)=25.554 E(NCS )=0.000 E(NOE )=72.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=853.909 E(kin)=95.787 temperature=3.580 | | Etotal =853.508 grad(E)=0.659 E(BOND)=148.341 E(ANGL)=85.942 | | E(DIHE)=125.373 E(IMPR)=31.775 E(VDW )=161.760 E(ELEC)=689.213 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=10.614 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1010245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4406.591 E(kin)=13428.319 temperature=501.833 | | Etotal =-17834.910 grad(E)=35.192 E(BOND)=4213.627 E(ANGL)=3629.572 | | E(DIHE)=2600.834 E(IMPR)=352.246 E(VDW )=922.131 E(ELEC)=-29647.156 | | E(HARM)=0.000 E(CDIH)=19.176 E(NCS )=0.000 E(NOE )=74.659 | | 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)=-4291.308 E(kin)=13397.706 temperature=500.689 | | Etotal =-17689.014 grad(E)=35.247 E(BOND)=4196.179 E(ANGL)=3636.030 | | E(DIHE)=2563.432 E(IMPR)=345.662 E(VDW )=980.301 E(ELEC)=-29505.614 | | E(HARM)=0.000 E(CDIH)=26.642 E(NCS )=0.000 E(NOE )=68.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.016 E(kin)=49.615 temperature=1.854 | | Etotal =82.641 grad(E)=0.175 E(BOND)=60.179 E(ANGL)=35.454 | | E(DIHE)=15.316 E(IMPR)=5.413 E(VDW )=89.220 E(ELEC)=85.173 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=8.467 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3303.806 E(kin)=13403.674 temperature=500.912 | | Etotal =-16707.480 grad(E)=35.898 E(BOND)=4337.665 E(ANGL)=3635.080 | | E(DIHE)=2662.510 E(IMPR)=328.758 E(VDW )=1153.960 E(ELEC)=-28923.090 | | E(HARM)=0.000 E(CDIH)=25.638 E(NCS )=0.000 E(NOE )=72.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=868.653 E(kin)=93.068 temperature=3.478 | | Etotal =867.899 grad(E)=0.662 E(BOND)=149.195 E(ANGL)=83.154 | | E(DIHE)=123.876 E(IMPR)=30.953 E(VDW )=165.163 E(ELEC)=683.602 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=10.517 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1022088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4540.118 E(kin)=13469.482 temperature=503.372 | | Etotal =-18009.600 grad(E)=35.285 E(BOND)=4184.124 E(ANGL)=3556.314 | | E(DIHE)=2585.394 E(IMPR)=337.189 E(VDW )=899.474 E(ELEC)=-29672.303 | | E(HARM)=0.000 E(CDIH)=16.369 E(NCS )=0.000 E(NOE )=83.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4471.409 E(kin)=13397.838 temperature=500.694 | | Etotal =-17869.247 grad(E)=35.129 E(BOND)=4173.253 E(ANGL)=3577.981 | | E(DIHE)=2596.373 E(IMPR)=338.049 E(VDW )=970.510 E(ELEC)=-29622.773 | | E(HARM)=0.000 E(CDIH)=21.738 E(NCS )=0.000 E(NOE )=75.622 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.212 E(kin)=59.951 temperature=2.240 | | Etotal =72.161 grad(E)=0.266 E(BOND)=64.023 E(ANGL)=44.304 | | E(DIHE)=13.590 E(IMPR)=7.179 E(VDW )=21.470 E(ELEC)=55.448 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=8.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3387.206 E(kin)=13403.257 temperature=500.897 | | Etotal =-16790.463 grad(E)=35.843 E(BOND)=4325.921 E(ANGL)=3631.001 | | E(DIHE)=2657.786 E(IMPR)=329.421 E(VDW )=1140.856 E(ELEC)=-28973.067 | | E(HARM)=0.000 E(CDIH)=25.359 E(NCS )=0.000 E(NOE )=72.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=889.468 E(kin)=91.115 temperature=3.405 | | Etotal =888.447 grad(E)=0.672 E(BOND)=150.847 E(ANGL)=82.323 | | E(DIHE)=120.634 E(IMPR)=29.984 E(VDW )=166.119 E(ELEC)=683.098 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=10.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4670.384 E(kin)=13364.283 temperature=499.440 | | Etotal =-18034.668 grad(E)=35.268 E(BOND)=4169.279 E(ANGL)=3623.279 | | E(DIHE)=2562.733 E(IMPR)=353.088 E(VDW )=923.310 E(ELEC)=-29740.256 | | E(HARM)=0.000 E(CDIH)=15.402 E(NCS )=0.000 E(NOE )=58.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4609.880 E(kin)=13393.719 temperature=500.540 | | Etotal =-18003.598 grad(E)=35.005 E(BOND)=4153.838 E(ANGL)=3597.573 | | E(DIHE)=2589.760 E(IMPR)=334.356 E(VDW )=930.061 E(ELEC)=-29706.237 | | E(HARM)=0.000 E(CDIH)=23.027 E(NCS )=0.000 E(NOE )=74.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.420 E(kin)=91.174 temperature=3.407 | | Etotal =98.444 grad(E)=0.235 E(BOND)=59.342 E(ANGL)=51.692 | | E(DIHE)=11.102 E(IMPR)=8.040 E(VDW )=35.500 E(ELEC)=56.300 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=5.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3468.718 E(kin)=13402.621 temperature=500.873 | | Etotal =-16871.339 grad(E)=35.787 E(BOND)=4314.449 E(ANGL)=3628.773 | | E(DIHE)=2653.251 E(IMPR)=329.750 E(VDW )=1126.803 E(ELEC)=-29021.945 | | E(HARM)=0.000 E(CDIH)=25.204 E(NCS )=0.000 E(NOE )=72.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=911.920 E(kin)=91.150 temperature=3.406 | | Etotal =910.458 grad(E)=0.685 E(BOND)=152.693 E(ANGL)=81.074 | | E(DIHE)=117.807 E(IMPR)=29.068 E(VDW )=169.129 E(ELEC)=684.961 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=10.222 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1042839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4591.443 E(kin)=13395.152 temperature=500.594 | | Etotal =-17986.595 grad(E)=35.076 E(BOND)=4064.563 E(ANGL)=3522.932 | | E(DIHE)=2575.217 E(IMPR)=315.832 E(VDW )=974.704 E(ELEC)=-29521.797 | | E(HARM)=0.000 E(CDIH)=17.945 E(NCS )=0.000 E(NOE )=64.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4693.287 E(kin)=13368.665 temperature=499.604 | | Etotal =-18061.952 grad(E)=34.933 E(BOND)=4135.356 E(ANGL)=3564.391 | | E(DIHE)=2562.520 E(IMPR)=331.771 E(VDW )=1051.261 E(ELEC)=-29796.067 | | E(HARM)=0.000 E(CDIH)=20.117 E(NCS )=0.000 E(NOE )=68.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.046 E(kin)=62.477 temperature=2.335 | | Etotal =86.062 grad(E)=0.228 E(BOND)=70.082 E(ANGL)=59.275 | | E(DIHE)=8.068 E(IMPR)=11.069 E(VDW )=63.963 E(ELEC)=112.208 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=8.707 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3545.254 E(kin)=13400.499 temperature=500.794 | | Etotal =-16945.752 grad(E)=35.734 E(BOND)=4303.255 E(ANGL)=3624.749 | | E(DIHE)=2647.580 E(IMPR)=329.877 E(VDW )=1122.082 E(ELEC)=-29070.328 | | E(HARM)=0.000 E(CDIH)=24.886 E(NCS )=0.000 E(NOE )=72.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=931.485 E(kin)=90.003 temperature=3.364 | | Etotal =927.712 grad(E)=0.697 E(BOND)=155.063 E(ANGL)=81.392 | | E(DIHE)=116.179 E(IMPR)=28.285 E(VDW )=165.550 E(ELEC)=689.746 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=10.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4722.417 E(kin)=13371.695 temperature=499.717 | | Etotal =-18094.112 grad(E)=34.849 E(BOND)=4047.948 E(ANGL)=3533.599 | | E(DIHE)=2527.960 E(IMPR)=331.935 E(VDW )=1106.792 E(ELEC)=-29748.693 | | E(HARM)=0.000 E(CDIH)=35.082 E(NCS )=0.000 E(NOE )=71.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4687.295 E(kin)=13393.928 temperature=500.548 | | Etotal =-18081.223 grad(E)=34.950 E(BOND)=4138.968 E(ANGL)=3518.127 | | E(DIHE)=2537.369 E(IMPR)=322.158 E(VDW )=1010.746 E(ELEC)=-29700.556 | | E(HARM)=0.000 E(CDIH)=23.203 E(NCS )=0.000 E(NOE )=68.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.402 E(kin)=59.497 temperature=2.223 | | Etotal =66.466 grad(E)=0.258 E(BOND)=71.988 E(ANGL)=45.688 | | E(DIHE)=22.608 E(IMPR)=8.323 E(VDW )=63.734 E(ELEC)=78.694 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=4.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3612.432 E(kin)=13400.112 temperature=500.779 | | Etotal =-17012.545 grad(E)=35.688 E(BOND)=4293.592 E(ANGL)=3618.477 | | E(DIHE)=2641.097 E(IMPR)=329.422 E(VDW )=1115.533 E(ELEC)=-29107.400 | | E(HARM)=0.000 E(CDIH)=24.787 E(NCS )=0.000 E(NOE )=71.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=942.841 E(kin)=88.514 temperature=3.308 | | Etotal =938.968 grad(E)=0.704 E(BOND)=156.298 E(ANGL)=83.589 | | E(DIHE)=115.785 E(IMPR)=27.574 E(VDW )=163.462 E(ELEC)=685.651 | | E(HARM)=0.000 E(CDIH)=6.055 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 1058370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4665.044 E(kin)=13476.134 temperature=503.620 | | Etotal =-18141.178 grad(E)=34.793 E(BOND)=4138.896 E(ANGL)=3533.442 | | E(DIHE)=2565.724 E(IMPR)=344.835 E(VDW )=1090.154 E(ELEC)=-29890.294 | | E(HARM)=0.000 E(CDIH)=25.198 E(NCS )=0.000 E(NOE )=50.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4717.603 E(kin)=13374.978 temperature=499.840 | | Etotal =-18092.581 grad(E)=34.929 E(BOND)=4144.965 E(ANGL)=3563.462 | | E(DIHE)=2558.594 E(IMPR)=341.425 E(VDW )=1057.171 E(ELEC)=-29850.504 | | E(HARM)=0.000 E(CDIH)=25.176 E(NCS )=0.000 E(NOE )=67.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.587 E(kin)=61.674 temperature=2.305 | | Etotal =66.299 grad(E)=0.136 E(BOND)=49.050 E(ANGL)=52.187 | | E(DIHE)=17.998 E(IMPR)=4.662 E(VDW )=27.781 E(ELEC)=66.052 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=7.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3673.831 E(kin)=13398.716 temperature=500.727 | | Etotal =-17072.547 grad(E)=35.646 E(BOND)=4285.335 E(ANGL)=3615.421 | | E(DIHE)=2636.514 E(IMPR)=330.089 E(VDW )=1112.291 E(ELEC)=-29148.683 | | E(HARM)=0.000 E(CDIH)=24.808 E(NCS )=0.000 E(NOE )=71.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=950.644 E(kin)=87.429 temperature=3.267 | | Etotal =945.584 grad(E)=0.706 E(BOND)=156.092 E(ANGL)=83.121 | | E(DIHE)=114.177 E(IMPR)=26.960 E(VDW )=159.553 E(ELEC)=687.907 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=9.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1063852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4804.162 E(kin)=13496.975 temperature=504.399 | | Etotal =-18301.138 grad(E)=34.575 E(BOND)=4038.127 E(ANGL)=3551.215 | | E(DIHE)=2517.065 E(IMPR)=336.394 E(VDW )=886.390 E(ELEC)=-29726.487 | | E(HARM)=0.000 E(CDIH)=29.504 E(NCS )=0.000 E(NOE )=66.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4751.033 E(kin)=13396.857 temperature=500.658 | | Etotal =-18147.890 grad(E)=34.913 E(BOND)=4134.482 E(ANGL)=3552.216 | | E(DIHE)=2555.896 E(IMPR)=340.017 E(VDW )=957.350 E(ELEC)=-29771.282 | | E(HARM)=0.000 E(CDIH)=25.720 E(NCS )=0.000 E(NOE )=57.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.341 E(kin)=64.673 temperature=2.417 | | Etotal =67.773 grad(E)=0.187 E(BOND)=63.728 E(ANGL)=55.911 | | E(DIHE)=21.263 E(IMPR)=7.258 E(VDW )=81.925 E(ELEC)=83.100 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=4.549 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3730.526 E(kin)=13398.618 temperature=500.723 | | Etotal =-17129.144 grad(E)=35.607 E(BOND)=4277.395 E(ANGL)=3612.094 | | E(DIHE)=2632.271 E(IMPR)=330.612 E(VDW )=1104.136 E(ELEC)=-29181.452 | | E(HARM)=0.000 E(CDIH)=24.856 E(NCS )=0.000 E(NOE )=70.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=956.076 E(kin)=86.382 temperature=3.228 | | Etotal =951.299 grad(E)=0.708 E(BOND)=156.303 E(ANGL)=83.121 | | E(DIHE)=112.686 E(IMPR)=26.387 E(VDW )=160.211 E(ELEC)=684.106 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=10.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1067142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-5009.546 E(kin)=13390.567 temperature=500.423 | | Etotal =-18400.113 grad(E)=34.484 E(BOND)=4079.353 E(ANGL)=3526.384 | | E(DIHE)=2528.797 E(IMPR)=345.767 E(VDW )=896.232 E(ELEC)=-29864.393 | | E(HARM)=0.000 E(CDIH)=20.840 E(NCS )=0.000 E(NOE )=66.907 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4935.938 E(kin)=13401.603 temperature=500.835 | | Etotal =-18337.542 grad(E)=34.819 E(BOND)=4118.143 E(ANGL)=3502.844 | | E(DIHE)=2520.587 E(IMPR)=347.110 E(VDW )=885.301 E(ELEC)=-29809.422 | | E(HARM)=0.000 E(CDIH)=23.376 E(NCS )=0.000 E(NOE )=74.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.646 E(kin)=70.368 temperature=2.630 | | Etotal =95.355 grad(E)=0.251 E(BOND)=59.174 E(ANGL)=46.610 | | E(DIHE)=10.379 E(IMPR)=6.872 E(VDW )=17.418 E(ELEC)=72.750 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=8.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3790.796 E(kin)=13398.767 temperature=500.729 | | Etotal =-17189.564 grad(E)=35.568 E(BOND)=4269.432 E(ANGL)=3606.632 | | E(DIHE)=2626.686 E(IMPR)=331.437 E(VDW )=1093.194 E(ELEC)=-29212.850 | | E(HARM)=0.000 E(CDIH)=24.782 E(NCS )=0.000 E(NOE )=71.123 | | 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 1000 steps ----------------------- | E(kin)+E(total)=968.348 E(kin)=85.655 temperature=3.201 | | Etotal =964.124 grad(E)=0.713 E(BOND)=156.809 E(ANGL)=85.084 | | E(DIHE)=112.522 E(IMPR)=26.015 E(VDW )=163.322 E(ELEC)=680.880 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=10.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1069390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4773.667 E(kin)=13373.092 temperature=499.769 | | Etotal =-18146.759 grad(E)=34.701 E(BOND)=4083.013 E(ANGL)=3500.260 | | E(DIHE)=2511.683 E(IMPR)=325.431 E(VDW )=978.531 E(ELEC)=-29615.827 | | E(HARM)=0.000 E(CDIH)=20.787 E(NCS )=0.000 E(NOE )=49.364 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4848.182 E(kin)=13348.907 temperature=498.866 | | Etotal =-18197.089 grad(E)=34.952 E(BOND)=4140.177 E(ANGL)=3536.447 | | E(DIHE)=2516.545 E(IMPR)=328.929 E(VDW )=956.848 E(ELEC)=-29764.887 | | E(HARM)=0.000 E(CDIH)=25.035 E(NCS )=0.000 E(NOE )=63.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.745 E(kin)=49.796 temperature=1.861 | | Etotal =83.393 grad(E)=0.165 E(BOND)=48.039 E(ANGL)=36.765 | | E(DIHE)=9.618 E(IMPR)=8.810 E(VDW )=24.081 E(ELEC)=70.249 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=8.646 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3841.148 E(kin)=13396.393 temperature=500.640 | | Etotal =-17237.541 grad(E)=35.538 E(BOND)=4263.277 E(ANGL)=3603.290 | | E(DIHE)=2621.442 E(IMPR)=331.317 E(VDW )=1086.701 E(ELEC)=-29239.138 | | E(HARM)=0.000 E(CDIH)=24.794 E(NCS )=0.000 E(NOE )=70.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=971.641 E(kin)=84.960 temperature=3.175 | | Etotal =965.215 grad(E)=0.709 E(BOND)=155.838 E(ANGL)=84.748 | | E(DIHE)=112.307 E(IMPR)=25.466 E(VDW )=162.094 E(ELEC)=674.964 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=10.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1070567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4817.667 E(kin)=13291.411 temperature=496.717 | | Etotal =-18109.079 grad(E)=34.968 E(BOND)=4138.029 E(ANGL)=3501.764 | | E(DIHE)=2524.124 E(IMPR)=338.973 E(VDW )=946.578 E(ELEC)=-29665.744 | | E(HARM)=0.000 E(CDIH)=24.143 E(NCS )=0.000 E(NOE )=83.054 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4811.385 E(kin)=13384.862 temperature=500.209 | | Etotal =-18196.247 grad(E)=34.958 E(BOND)=4142.434 E(ANGL)=3499.104 | | E(DIHE)=2512.500 E(IMPR)=337.330 E(VDW )=894.636 E(ELEC)=-29673.882 | | E(HARM)=0.000 E(CDIH)=24.182 E(NCS )=0.000 E(NOE )=67.448 | | 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)=48.657 E(kin)=52.732 temperature=1.971 | | Etotal =67.639 grad(E)=0.215 E(BOND)=50.668 E(ANGL)=34.904 | | E(DIHE)=6.650 E(IMPR)=5.391 E(VDW )=34.833 E(ELEC)=39.140 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=9.164 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3885.250 E(kin)=13395.869 temperature=500.621 | | Etotal =-17281.119 grad(E)=35.512 E(BOND)=4257.784 E(ANGL)=3598.554 | | E(DIHE)=2616.490 E(IMPR)=331.591 E(VDW )=1077.971 E(ELEC)=-29258.899 | | E(HARM)=0.000 E(CDIH)=24.767 E(NCS )=0.000 E(NOE )=70.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=970.631 E(kin)=83.799 temperature=3.132 | | Etotal =964.044 grad(E)=0.705 E(BOND)=154.700 E(ANGL)=85.919 | | E(DIHE)=112.056 E(IMPR)=24.939 E(VDW )=163.511 E(ELEC)=665.687 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=10.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1070825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4832.610 E(kin)=13353.060 temperature=499.021 | | Etotal =-18185.670 grad(E)=35.050 E(BOND)=4137.053 E(ANGL)=3388.530 | | E(DIHE)=2550.862 E(IMPR)=334.900 E(VDW )=757.949 E(ELEC)=-29443.966 | | E(HARM)=0.000 E(CDIH)=24.734 E(NCS )=0.000 E(NOE )=64.268 | | 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)=-4818.441 E(kin)=13382.372 temperature=500.116 | | Etotal =-18200.814 grad(E)=34.995 E(BOND)=4139.865 E(ANGL)=3443.811 | | E(DIHE)=2533.360 E(IMPR)=322.546 E(VDW )=719.353 E(ELEC)=-29449.068 | | E(HARM)=0.000 E(CDIH)=22.979 E(NCS )=0.000 E(NOE )=66.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.000 E(kin)=53.174 temperature=1.987 | | Etotal =61.760 grad(E)=0.123 E(BOND)=49.200 E(ANGL)=39.394 | | E(DIHE)=9.423 E(IMPR)=8.604 E(VDW )=103.287 E(ELEC)=99.695 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=7.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3925.823 E(kin)=13395.282 temperature=500.599 | | Etotal =-17321.105 grad(E)=35.490 E(BOND)=4252.658 E(ANGL)=3591.826 | | E(DIHE)=2612.875 E(IMPR)=331.197 E(VDW )=1062.379 E(ELEC)=-29267.167 | | E(HARM)=0.000 E(CDIH)=24.689 E(NCS )=0.000 E(NOE )=70.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=968.219 E(kin)=82.750 temperature=3.092 | | Etotal =961.413 grad(E)=0.698 E(BOND)=153.542 E(ANGL)=90.136 | | E(DIHE)=110.914 E(IMPR)=24.526 E(VDW )=177.161 E(ELEC)=652.540 | | E(HARM)=0.000 E(CDIH)=5.771 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 | ------------------------------------------------------------------------------- NBONDS: found 1071629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4891.426 E(kin)=13464.393 temperature=503.182 | | Etotal =-18355.819 grad(E)=34.674 E(BOND)=4097.285 E(ANGL)=3472.884 | | E(DIHE)=2515.678 E(IMPR)=350.197 E(VDW )=937.475 E(ELEC)=-29826.913 | | E(HARM)=0.000 E(CDIH)=25.491 E(NCS )=0.000 E(NOE )=72.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4871.285 E(kin)=13388.589 temperature=500.349 | | Etotal =-18259.875 grad(E)=34.953 E(BOND)=4154.018 E(ANGL)=3483.669 | | E(DIHE)=2538.047 E(IMPR)=344.186 E(VDW )=902.538 E(ELEC)=-29776.263 | | E(HARM)=0.000 E(CDIH)=27.186 E(NCS )=0.000 E(NOE )=66.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.355 E(kin)=55.460 temperature=2.073 | | Etotal =60.774 grad(E)=0.182 E(BOND)=59.367 E(ANGL)=55.122 | | E(DIHE)=9.796 E(IMPR)=8.205 E(VDW )=50.973 E(ELEC)=116.181 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=5.761 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3965.217 E(kin)=13395.003 temperature=500.588 | | Etotal =-17360.221 grad(E)=35.467 E(BOND)=4248.548 E(ANGL)=3587.319 | | E(DIHE)=2609.758 E(IMPR)=331.739 E(VDW )=1055.719 E(ELEC)=-29288.379 | | E(HARM)=0.000 E(CDIH)=24.793 E(NCS )=0.000 E(NOE )=70.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=966.505 E(kin)=81.805 temperature=3.057 | | Etotal =959.763 grad(E)=0.693 E(BOND)=152.079 E(ANGL)=91.541 | | E(DIHE)=109.621 E(IMPR)=24.207 E(VDW )=176.654 E(ELEC)=647.285 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=9.981 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1072493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4743.930 E(kin)=13419.913 temperature=501.519 | | Etotal =-18163.843 grad(E)=34.906 E(BOND)=4170.910 E(ANGL)=3529.838 | | E(DIHE)=2528.442 E(IMPR)=320.863 E(VDW )=794.713 E(ELEC)=-29594.724 | | E(HARM)=0.000 E(CDIH)=15.484 E(NCS )=0.000 E(NOE )=70.631 | | 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)=-4817.355 E(kin)=13360.325 temperature=499.292 | | Etotal =-18177.681 grad(E)=34.990 E(BOND)=4149.627 E(ANGL)=3514.208 | | E(DIHE)=2514.677 E(IMPR)=342.447 E(VDW )=916.091 E(ELEC)=-29704.122 | | E(HARM)=0.000 E(CDIH)=26.192 E(NCS )=0.000 E(NOE )=63.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.106 E(kin)=60.255 temperature=2.252 | | Etotal =75.849 grad(E)=0.248 E(BOND)=57.110 E(ANGL)=48.728 | | E(DIHE)=10.682 E(IMPR)=11.526 E(VDW )=50.321 E(ELEC)=114.171 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=7.227 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3999.303 E(kin)=13393.616 temperature=500.536 | | Etotal =-17392.919 grad(E)=35.448 E(BOND)=4244.591 E(ANGL)=3584.395 | | E(DIHE)=2605.954 E(IMPR)=332.167 E(VDW )=1050.134 E(ELEC)=-29305.009 | | E(HARM)=0.000 E(CDIH)=24.849 E(NCS )=0.000 E(NOE )=70.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=961.639 E(kin)=81.338 temperature=3.040 | | Etotal =954.039 grad(E)=0.687 E(BOND)=150.696 E(ANGL)=91.350 | | E(DIHE)=109.031 E(IMPR)=23.922 E(VDW )=175.523 E(ELEC)=639.826 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=9.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1073661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4616.247 E(kin)=13294.984 temperature=496.851 | | Etotal =-17911.232 grad(E)=35.368 E(BOND)=4219.648 E(ANGL)=3575.306 | | E(DIHE)=2543.720 E(IMPR)=328.345 E(VDW )=894.264 E(ELEC)=-29565.222 | | E(HARM)=0.000 E(CDIH)=21.212 E(NCS )=0.000 E(NOE )=71.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4718.923 E(kin)=13363.051 temperature=499.394 | | Etotal =-18081.975 grad(E)=35.050 E(BOND)=4159.004 E(ANGL)=3532.669 | | E(DIHE)=2524.395 E(IMPR)=322.812 E(VDW )=814.179 E(ELEC)=-29521.017 | | E(HARM)=0.000 E(CDIH)=22.872 E(NCS )=0.000 E(NOE )=63.110 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.561 E(kin)=58.347 temperature=2.181 | | Etotal =77.873 grad(E)=0.192 E(BOND)=47.554 E(ANGL)=46.618 | | E(DIHE)=9.014 E(IMPR)=5.719 E(VDW )=52.190 E(ELEC)=68.262 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=7.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-4026.981 E(kin)=13392.441 temperature=500.493 | | Etotal =-17419.421 grad(E)=35.433 E(BOND)=4241.299 E(ANGL)=3582.405 | | E(DIHE)=2602.817 E(IMPR)=331.807 E(VDW )=1041.059 E(ELEC)=-29313.317 | | E(HARM)=0.000 E(CDIH)=24.773 E(NCS )=0.000 E(NOE )=69.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=953.099 E(kin)=80.789 temperature=3.019 | | Etotal =944.974 grad(E)=0.679 E(BOND)=148.975 E(ANGL)=90.589 | | E(DIHE)=108.073 E(IMPR)=23.553 E(VDW )=178.289 E(ELEC)=628.917 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=9.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1073551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4672.922 E(kin)=13447.088 temperature=502.535 | | Etotal =-18120.010 grad(E)=35.214 E(BOND)=4203.188 E(ANGL)=3523.716 | | E(DIHE)=2542.490 E(IMPR)=340.444 E(VDW )=559.251 E(ELEC)=-29368.124 | | E(HARM)=0.000 E(CDIH)=17.661 E(NCS )=0.000 E(NOE )=61.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4580.391 E(kin)=13390.111 temperature=500.406 | | Etotal =-17970.502 grad(E)=35.106 E(BOND)=4174.500 E(ANGL)=3554.774 | | E(DIHE)=2538.210 E(IMPR)=340.133 E(VDW )=763.536 E(ELEC)=-29426.859 | | E(HARM)=0.000 E(CDIH)=25.157 E(NCS )=0.000 E(NOE )=60.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.455 E(kin)=50.910 temperature=1.903 | | Etotal =70.971 grad(E)=0.142 E(BOND)=50.460 E(ANGL)=42.878 | | E(DIHE)=8.762 E(IMPR)=8.800 E(VDW )=77.505 E(ELEC)=53.559 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=6.547 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4047.477 E(kin)=13392.354 temperature=500.489 | | Etotal =-17439.832 grad(E)=35.421 E(BOND)=4238.825 E(ANGL)=3581.382 | | E(DIHE)=2600.425 E(IMPR)=332.115 E(VDW )=1030.780 E(ELEC)=-29317.522 | | E(HARM)=0.000 E(CDIH)=24.787 E(NCS )=0.000 E(NOE )=69.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=941.131 E(kin)=79.883 temperature=2.985 | | Etotal =933.231 grad(E)=0.670 E(BOND)=147.055 E(ANGL)=89.430 | | E(DIHE)=106.766 E(IMPR)=23.228 E(VDW )=183.246 E(ELEC)=617.619 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=10.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1074472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4603.657 E(kin)=13338.355 temperature=498.471 | | Etotal =-17942.012 grad(E)=34.943 E(BOND)=4225.736 E(ANGL)=3538.154 | | E(DIHE)=2501.378 E(IMPR)=332.356 E(VDW )=849.684 E(ELEC)=-29494.519 | | E(HARM)=0.000 E(CDIH)=26.891 E(NCS )=0.000 E(NOE )=78.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4713.115 E(kin)=13366.962 temperature=499.540 | | Etotal =-18080.077 grad(E)=34.963 E(BOND)=4143.165 E(ANGL)=3543.658 | | E(DIHE)=2505.352 E(IMPR)=333.097 E(VDW )=663.721 E(ELEC)=-29373.035 | | E(HARM)=0.000 E(CDIH)=24.009 E(NCS )=0.000 E(NOE )=79.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.516 E(kin)=55.740 temperature=2.083 | | Etotal =92.766 grad(E)=0.188 E(BOND)=47.739 E(ANGL)=29.315 | | E(DIHE)=10.862 E(IMPR)=7.843 E(VDW )=82.724 E(ELEC)=39.323 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=7.880 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-4071.250 E(kin)=13391.447 temperature=500.455 | | Etotal =-17462.698 grad(E)=35.404 E(BOND)=4235.408 E(ANGL)=3580.035 | | E(DIHE)=2597.029 E(IMPR)=332.150 E(VDW )=1017.671 E(ELEC)=-29319.505 | | E(HARM)=0.000 E(CDIH)=24.759 E(NCS )=0.000 E(NOE )=69.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=932.474 E(kin)=79.288 temperature=2.963 | | Etotal =924.251 grad(E)=0.664 E(BOND)=145.771 E(ANGL)=88.271 | | E(DIHE)=106.336 E(IMPR)=22.858 E(VDW )=193.040 E(ELEC)=606.623 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=10.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1075095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4706.722 E(kin)=13445.163 temperature=502.463 | | Etotal =-18151.885 grad(E)=35.111 E(BOND)=4223.104 E(ANGL)=3440.846 | | E(DIHE)=2518.149 E(IMPR)=350.103 E(VDW )=662.986 E(ELEC)=-29423.190 | | E(HARM)=0.000 E(CDIH)=27.159 E(NCS )=0.000 E(NOE )=48.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4684.959 E(kin)=13395.531 temperature=500.608 | | Etotal =-18080.490 grad(E)=35.025 E(BOND)=4163.897 E(ANGL)=3515.031 | | E(DIHE)=2520.503 E(IMPR)=332.949 E(VDW )=765.679 E(ELEC)=-29464.725 | | E(HARM)=0.000 E(CDIH)=22.655 E(NCS )=0.000 E(NOE )=63.523 | | 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)=57.242 E(kin)=58.110 temperature=2.172 | | Etotal =71.833 grad(E)=0.158 E(BOND)=44.856 E(ANGL)=48.140 | | E(DIHE)=10.621 E(IMPR)=12.876 E(VDW )=75.769 E(ELEC)=84.364 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=5.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4092.413 E(kin)=13391.588 temperature=500.461 | | Etotal =-17484.001 grad(E)=35.391 E(BOND)=4232.943 E(ANGL)=3577.793 | | E(DIHE)=2594.390 E(IMPR)=332.178 E(VDW )=1008.981 E(ELEC)=-29324.513 | | E(HARM)=0.000 E(CDIH)=24.687 E(NCS )=0.000 E(NOE )=69.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=923.134 E(kin)=78.656 temperature=2.939 | | Etotal =915.242 grad(E)=0.657 E(BOND)=144.070 E(ANGL)=87.998 | | E(DIHE)=105.434 E(IMPR)=22.588 E(VDW )=195.682 E(ELEC)=596.866 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=10.103 | | 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 1076237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4639.497 E(kin)=13413.772 temperature=501.290 | | Etotal =-18053.269 grad(E)=35.284 E(BOND)=4296.518 E(ANGL)=3419.728 | | E(DIHE)=2509.375 E(IMPR)=324.488 E(VDW )=726.621 E(ELEC)=-29415.061 | | E(HARM)=0.000 E(CDIH)=22.213 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4663.972 E(kin)=13370.780 temperature=499.683 | | Etotal =-18034.753 grad(E)=35.045 E(BOND)=4157.496 E(ANGL)=3524.602 | | E(DIHE)=2499.005 E(IMPR)=334.304 E(VDW )=732.383 E(ELEC)=-29362.592 | | E(HARM)=0.000 E(CDIH)=22.517 E(NCS )=0.000 E(NOE )=57.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.959 E(kin)=67.809 temperature=2.534 | | Etotal =81.151 grad(E)=0.221 E(BOND)=45.612 E(ANGL)=49.827 | | E(DIHE)=11.789 E(IMPR)=5.452 E(VDW )=29.139 E(ELEC)=31.456 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=8.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4111.465 E(kin)=13390.895 temperature=500.435 | | Etotal =-17502.359 grad(E)=35.380 E(BOND)=4230.428 E(ANGL)=3576.020 | | E(DIHE)=2591.211 E(IMPR)=332.249 E(VDW )=999.762 E(ELEC)=-29325.782 | | E(HARM)=0.000 E(CDIH)=24.614 E(NCS )=0.000 E(NOE )=69.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=913.458 E(kin)=78.408 temperature=2.930 | | Etotal =905.395 grad(E)=0.650 E(BOND)=142.538 E(ANGL)=87.519 | | E(DIHE)=105.088 E(IMPR)=22.234 E(VDW )=198.768 E(ELEC)=586.902 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=10.269 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1077589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4758.214 E(kin)=13348.193 temperature=498.839 | | Etotal =-18106.407 grad(E)=35.071 E(BOND)=4152.249 E(ANGL)=3542.547 | | E(DIHE)=2513.172 E(IMPR)=343.121 E(VDW )=823.466 E(ELEC)=-29559.505 | | E(HARM)=0.000 E(CDIH)=16.615 E(NCS )=0.000 E(NOE )=61.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4720.158 E(kin)=13391.466 temperature=500.456 | | Etotal =-18111.623 grad(E)=35.040 E(BOND)=4151.670 E(ANGL)=3491.744 | | E(DIHE)=2528.841 E(IMPR)=335.257 E(VDW )=746.849 E(ELEC)=-29449.221 | | E(HARM)=0.000 E(CDIH)=22.420 E(NCS )=0.000 E(NOE )=60.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.586 E(kin)=52.372 temperature=1.957 | | Etotal =67.770 grad(E)=0.168 E(BOND)=48.567 E(ANGL)=56.727 | | E(DIHE)=16.863 E(IMPR)=8.829 E(VDW )=48.986 E(ELEC)=69.466 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=3.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4131.100 E(kin)=13390.913 temperature=500.435 | | Etotal =-17522.013 grad(E)=35.369 E(BOND)=4227.887 E(ANGL)=3573.302 | | E(DIHE)=2589.199 E(IMPR)=332.346 E(VDW )=991.603 E(ELEC)=-29329.764 | | E(HARM)=0.000 E(CDIH)=24.544 E(NCS )=0.000 E(NOE )=68.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=905.064 E(kin)=77.704 temperature=2.904 | | Etotal =897.236 grad(E)=0.643 E(BOND)=141.179 E(ANGL)=87.966 | | E(DIHE)=104.009 E(IMPR)=21.936 E(VDW )=200.769 E(ELEC)=577.905 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=10.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1078708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4689.529 E(kin)=13402.962 temperature=500.886 | | Etotal =-18092.491 grad(E)=35.314 E(BOND)=4179.730 E(ANGL)=3552.943 | | E(DIHE)=2505.699 E(IMPR)=333.225 E(VDW )=783.463 E(ELEC)=-29536.285 | | E(HARM)=0.000 E(CDIH)=34.191 E(NCS )=0.000 E(NOE )=54.544 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4713.990 E(kin)=13373.541 temperature=499.786 | | Etotal =-18087.531 grad(E)=35.071 E(BOND)=4155.504 E(ANGL)=3526.337 | | E(DIHE)=2524.968 E(IMPR)=334.587 E(VDW )=753.016 E(ELEC)=-29471.368 | | E(HARM)=0.000 E(CDIH)=25.554 E(NCS )=0.000 E(NOE )=63.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.778 E(kin)=48.791 temperature=1.823 | | Etotal =53.466 grad(E)=0.219 E(BOND)=44.867 E(ANGL)=31.928 | | E(DIHE)=10.287 E(IMPR)=6.499 E(VDW )=43.612 E(ELEC)=53.486 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=7.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-4149.315 E(kin)=13390.370 temperature=500.415 | | Etotal =-17539.685 grad(E)=35.359 E(BOND)=4225.625 E(ANGL)=3571.834 | | E(DIHE)=2587.192 E(IMPR)=332.416 E(VDW )=984.147 E(ELEC)=-29334.189 | | E(HARM)=0.000 E(CDIH)=24.575 E(NCS )=0.000 E(NOE )=68.714 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=896.577 E(kin)=77.025 temperature=2.879 | | Etotal =888.621 grad(E)=0.636 E(BOND)=139.750 E(ANGL)=87.148 | | E(DIHE)=102.995 E(IMPR)=21.625 E(VDW )=202.068 E(ELEC)=569.415 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=10.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1079659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4848.829 E(kin)=13353.357 temperature=499.032 | | Etotal =-18202.186 grad(E)=35.059 E(BOND)=4215.673 E(ANGL)=3489.014 | | E(DIHE)=2535.081 E(IMPR)=354.048 E(VDW )=653.138 E(ELEC)=-29515.794 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=51.182 | | 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)=-4827.149 E(kin)=13396.730 temperature=500.653 | | Etotal =-18223.879 grad(E)=35.048 E(BOND)=4149.420 E(ANGL)=3514.250 | | E(DIHE)=2515.268 E(IMPR)=343.095 E(VDW )=733.426 E(ELEC)=-29565.219 | | E(HARM)=0.000 E(CDIH)=23.989 E(NCS )=0.000 E(NOE )=61.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.091 E(kin)=70.170 temperature=2.622 | | Etotal =75.670 grad(E)=0.200 E(BOND)=40.313 E(ANGL)=54.249 | | E(DIHE)=13.242 E(IMPR)=4.911 E(VDW )=57.437 E(ELEC)=66.105 | | E(HARM)=0.000 E(CDIH)=8.402 E(NCS )=0.000 E(NOE )=7.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-4169.856 E(kin)=13390.563 temperature=500.422 | | Etotal =-17560.418 grad(E)=35.350 E(BOND)=4223.316 E(ANGL)=3570.089 | | E(DIHE)=2585.012 E(IMPR)=332.740 E(VDW )=976.550 E(ELEC)=-29341.190 | | E(HARM)=0.000 E(CDIH)=24.557 E(NCS )=0.000 E(NOE )=68.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=890.562 E(kin)=76.834 temperature=2.871 | | Etotal =882.976 grad(E)=0.629 E(BOND)=138.413 E(ANGL)=86.898 | | E(DIHE)=102.195 E(IMPR)=21.390 E(VDW )=203.817 E(ELEC)=562.236 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=10.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1080051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4837.777 E(kin)=13427.610 temperature=501.807 | | Etotal =-18265.387 grad(E)=35.127 E(BOND)=4160.582 E(ANGL)=3447.189 | | E(DIHE)=2534.724 E(IMPR)=338.084 E(VDW )=767.982 E(ELEC)=-29601.049 | | E(HARM)=0.000 E(CDIH)=13.920 E(NCS )=0.000 E(NOE )=73.181 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4821.148 E(kin)=13380.797 temperature=500.057 | | Etotal =-18201.945 grad(E)=35.080 E(BOND)=4161.640 E(ANGL)=3547.581 | | E(DIHE)=2527.174 E(IMPR)=345.087 E(VDW )=718.523 E(ELEC)=-29588.642 | | E(HARM)=0.000 E(CDIH)=22.188 E(NCS )=0.000 E(NOE )=64.505 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.000 E(kin)=56.681 temperature=2.118 | | Etotal =64.843 grad(E)=0.133 E(BOND)=40.613 E(ANGL)=38.828 | | E(DIHE)=14.036 E(IMPR)=8.740 E(VDW )=45.118 E(ELEC)=77.777 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=7.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4189.011 E(kin)=13390.276 temperature=500.412 | | Etotal =-17579.287 grad(E)=35.342 E(BOND)=4221.502 E(ANGL)=3569.427 | | E(DIHE)=2583.311 E(IMPR)=333.103 E(VDW )=968.961 E(ELEC)=-29348.468 | | E(HARM)=0.000 E(CDIH)=24.488 E(NCS )=0.000 E(NOE )=68.390 | | 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 1700 steps ----------------------- | E(kin)+E(total)=884.268 E(kin)=76.335 temperature=2.853 | | Etotal =876.692 grad(E)=0.622 E(BOND)=136.937 E(ANGL)=85.953 | | E(DIHE)=101.183 E(IMPR)=21.230 E(VDW )=205.621 E(ELEC)=555.642 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=10.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1080205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4689.020 E(kin)=13358.019 temperature=499.206 | | Etotal =-18047.039 grad(E)=35.381 E(BOND)=4174.709 E(ANGL)=3514.490 | | E(DIHE)=2527.947 E(IMPR)=332.083 E(VDW )=752.409 E(ELEC)=-29420.811 | | E(HARM)=0.000 E(CDIH)=21.511 E(NCS )=0.000 E(NOE )=50.624 | | 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)=-4752.802 E(kin)=13358.995 temperature=499.243 | | Etotal =-18111.798 grad(E)=35.092 E(BOND)=4169.220 E(ANGL)=3507.688 | | E(DIHE)=2545.470 E(IMPR)=333.959 E(VDW )=749.353 E(ELEC)=-29509.410 | | E(HARM)=0.000 E(CDIH)=22.241 E(NCS )=0.000 E(NOE )=69.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.087 E(kin)=35.376 temperature=1.322 | | Etotal =65.175 grad(E)=0.163 E(BOND)=38.079 E(ANGL)=33.951 | | E(DIHE)=8.822 E(IMPR)=7.941 E(VDW )=24.510 E(ELEC)=79.396 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=6.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4205.119 E(kin)=13389.382 temperature=500.378 | | Etotal =-17594.501 grad(E)=35.335 E(BOND)=4220.008 E(ANGL)=3567.663 | | E(DIHE)=2582.230 E(IMPR)=333.127 E(VDW )=962.686 E(ELEC)=-29353.066 | | E(HARM)=0.000 E(CDIH)=24.424 E(NCS )=0.000 E(NOE )=68.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=876.658 E(kin)=75.653 temperature=2.827 | | Etotal =868.689 grad(E)=0.615 E(BOND)=135.401 E(ANGL)=85.531 | | E(DIHE)=99.937 E(IMPR)=20.968 E(VDW )=205.980 E(ELEC)=548.467 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=10.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1080773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4757.689 E(kin)=13330.976 temperature=498.196 | | Etotal =-18088.665 grad(E)=35.162 E(BOND)=4173.232 E(ANGL)=3393.482 | | E(DIHE)=2505.668 E(IMPR)=344.306 E(VDW )=648.242 E(ELEC)=-29254.194 | | E(HARM)=0.000 E(CDIH)=29.182 E(NCS )=0.000 E(NOE )=71.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4740.257 E(kin)=13386.175 temperature=500.258 | | Etotal =-18126.431 grad(E)=35.155 E(BOND)=4174.869 E(ANGL)=3507.977 | | E(DIHE)=2502.243 E(IMPR)=339.994 E(VDW )=715.650 E(ELEC)=-29448.544 | | E(HARM)=0.000 E(CDIH)=21.673 E(NCS )=0.000 E(NOE )=59.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.313 E(kin)=45.829 temperature=1.713 | | Etotal =46.111 grad(E)=0.167 E(BOND)=44.416 E(ANGL)=42.824 | | E(DIHE)=14.510 E(IMPR)=8.361 E(VDW )=38.490 E(ELEC)=57.137 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=7.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-4219.984 E(kin)=13389.293 temperature=500.375 | | Etotal =-17609.277 grad(E)=35.330 E(BOND)=4218.754 E(ANGL)=3566.005 | | E(DIHE)=2580.008 E(IMPR)=333.318 E(VDW )=955.824 E(ELEC)=-29355.718 | | E(HARM)=0.000 E(CDIH)=24.347 E(NCS )=0.000 E(NOE )=68.185 | | 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 1800 steps ----------------------- | E(kin)+E(total)=868.866 E(kin)=74.987 temperature=2.802 | | Etotal =861.022 grad(E)=0.608 E(BOND)=133.917 E(ANGL)=85.203 | | E(DIHE)=99.442 E(IMPR)=20.752 E(VDW )=207.216 E(ELEC)=541.107 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=10.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1081948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4674.201 E(kin)=13375.137 temperature=499.846 | | Etotal =-18049.338 grad(E)=34.949 E(BOND)=4132.076 E(ANGL)=3517.507 | | E(DIHE)=2527.656 E(IMPR)=337.338 E(VDW )=784.906 E(ELEC)=-29434.697 | | E(HARM)=0.000 E(CDIH)=25.805 E(NCS )=0.000 E(NOE )=60.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4691.537 E(kin)=13369.184 temperature=499.623 | | Etotal =-18060.720 grad(E)=35.208 E(BOND)=4177.369 E(ANGL)=3501.139 | | E(DIHE)=2507.370 E(IMPR)=332.965 E(VDW )=655.034 E(ELEC)=-29318.170 | | E(HARM)=0.000 E(CDIH)=20.066 E(NCS )=0.000 E(NOE )=63.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.346 E(kin)=62.982 temperature=2.354 | | Etotal =62.930 grad(E)=0.269 E(BOND)=46.314 E(ANGL)=42.155 | | E(DIHE)=6.254 E(IMPR)=6.836 E(VDW )=68.483 E(ELEC)=72.538 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=5.664 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-4232.729 E(kin)=13388.749 temperature=500.355 | | Etotal =-17621.478 grad(E)=35.327 E(BOND)=4217.636 E(ANGL)=3564.252 | | E(DIHE)=2578.045 E(IMPR)=333.308 E(VDW )=947.695 E(ELEC)=-29354.703 | | E(HARM)=0.000 E(CDIH)=24.231 E(NCS )=0.000 E(NOE )=68.058 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=860.456 E(kin)=74.759 temperature=2.794 | | Etotal =852.519 grad(E)=0.602 E(BOND)=132.485 E(ANGL)=84.982 | | E(DIHE)=98.799 E(IMPR)=20.500 E(VDW )=210.437 E(ELEC)=533.912 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=10.017 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1082923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4708.817 E(kin)=13441.221 temperature=502.316 | | Etotal =-18150.038 grad(E)=35.061 E(BOND)=4221.789 E(ANGL)=3436.915 | | E(DIHE)=2506.983 E(IMPR)=325.810 E(VDW )=493.285 E(ELEC)=-29226.005 | | E(HARM)=0.000 E(CDIH)=20.246 E(NCS )=0.000 E(NOE )=70.940 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4656.738 E(kin)=13386.388 temperature=500.266 | | Etotal =-18043.125 grad(E)=35.162 E(BOND)=4170.469 E(ANGL)=3534.324 | | E(DIHE)=2525.753 E(IMPR)=330.963 E(VDW )=666.515 E(ELEC)=-29352.672 | | E(HARM)=0.000 E(CDIH)=19.329 E(NCS )=0.000 E(NOE )=62.194 | | 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)=23.422 E(kin)=56.421 temperature=2.109 | | Etotal =65.468 grad(E)=0.261 E(BOND)=43.449 E(ANGL)=50.488 | | E(DIHE)=10.652 E(IMPR)=3.929 E(VDW )=103.898 E(ELEC)=103.880 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=4.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4243.887 E(kin)=13388.687 temperature=500.352 | | Etotal =-17632.574 grad(E)=35.322 E(BOND)=4216.395 E(ANGL)=3563.464 | | E(DIHE)=2576.669 E(IMPR)=333.247 E(VDW )=940.295 E(ELEC)=-29354.650 | | E(HARM)=0.000 E(CDIH)=24.102 E(NCS )=0.000 E(NOE )=67.904 | | 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 1900 steps ----------------------- | E(kin)+E(total)=851.776 E(kin)=74.336 temperature=2.778 | | Etotal =843.997 grad(E)=0.596 E(BOND)=131.137 E(ANGL)=84.392 | | E(DIHE)=97.864 E(IMPR)=20.242 E(VDW )=213.139 E(ELEC)=527.110 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=9.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4820.384 E(kin)=13423.121 temperature=501.639 | | Etotal =-18243.505 grad(E)=34.854 E(BOND)=4122.153 E(ANGL)=3525.841 | | E(DIHE)=2507.949 E(IMPR)=339.990 E(VDW )=706.205 E(ELEC)=-29512.069 | | E(HARM)=0.000 E(CDIH)=20.865 E(NCS )=0.000 E(NOE )=45.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4765.159 E(kin)=13391.561 temperature=500.460 | | Etotal =-18156.720 grad(E)=35.108 E(BOND)=4146.093 E(ANGL)=3523.151 | | E(DIHE)=2500.172 E(IMPR)=339.048 E(VDW )=582.657 E(ELEC)=-29336.945 | | E(HARM)=0.000 E(CDIH)=19.101 E(NCS )=0.000 E(NOE )=70.002 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.133 E(kin)=62.817 temperature=2.348 | | Etotal =75.994 grad(E)=0.180 E(BOND)=43.567 E(ANGL)=51.059 | | E(DIHE)=7.903 E(IMPR)=10.716 E(VDW )=64.636 E(ELEC)=99.692 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=7.778 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-4257.253 E(kin)=13388.761 temperature=500.355 | | Etotal =-17646.014 grad(E)=35.317 E(BOND)=4214.592 E(ANGL)=3562.431 | | E(DIHE)=2574.707 E(IMPR)=333.395 E(VDW )=931.125 E(ELEC)=-29354.196 | | E(HARM)=0.000 E(CDIH)=23.974 E(NCS )=0.000 E(NOE )=67.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=844.849 E(kin)=74.064 temperature=2.768 | | Etotal =837.304 grad(E)=0.590 E(BOND)=130.108 E(ANGL)=83.945 | | E(DIHE)=97.363 E(IMPR)=20.076 E(VDW )=218.097 E(ELEC)=520.561 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=9.908 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1086083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4932.843 E(kin)=13425.393 temperature=501.724 | | Etotal =-18358.237 grad(E)=35.203 E(BOND)=4165.099 E(ANGL)=3455.493 | | E(DIHE)=2530.447 E(IMPR)=353.655 E(VDW )=914.275 E(ELEC)=-29865.782 | | E(HARM)=0.000 E(CDIH)=20.629 E(NCS )=0.000 E(NOE )=67.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4936.299 E(kin)=13394.743 temperature=500.579 | | Etotal =-18331.042 grad(E)=35.033 E(BOND)=4141.851 E(ANGL)=3541.960 | | E(DIHE)=2505.501 E(IMPR)=343.114 E(VDW )=787.001 E(ELEC)=-29739.495 | | E(HARM)=0.000 E(CDIH)=22.623 E(NCS )=0.000 E(NOE )=66.403 | | 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)=52.265 E(kin)=58.667 temperature=2.192 | | Etotal =64.423 grad(E)=0.217 E(BOND)=44.184 E(ANGL)=35.867 | | E(DIHE)=10.803 E(IMPR)=8.462 E(VDW )=95.875 E(ELEC)=95.631 | | E(HARM)=0.000 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=10.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-4274.229 E(kin)=13388.910 temperature=500.361 | | Etotal =-17663.140 grad(E)=35.310 E(BOND)=4212.773 E(ANGL)=3561.919 | | E(DIHE)=2572.977 E(IMPR)=333.638 E(VDW )=927.522 E(ELEC)=-29363.829 | | E(HARM)=0.000 E(CDIH)=23.940 E(NCS )=0.000 E(NOE )=67.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=840.972 E(kin)=73.724 temperature=2.755 | | Etotal =833.722 grad(E)=0.585 E(BOND)=129.162 E(ANGL)=83.145 | | E(DIHE)=96.759 E(IMPR)=19.926 E(VDW )=217.055 E(ELEC)=517.741 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=9.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8977 SELRPN: 0 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.03718 0.02591 -0.02318 ang. mom. [amu A/ps] :-167603.68545-550034.32213 87172.59100 kin. ener. [Kcal/mol] : 1.38988 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 21849 exclusions, 7197 interactions(1-4) and 14652 GB exclusions NBONDS: found 1087836 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)=-2913.229 E(kin)=13596.147 temperature=508.105 | | Etotal =-16509.376 grad(E)=34.762 E(BOND)=4095.029 E(ANGL)=3545.997 | | E(DIHE)=4217.412 E(IMPR)=495.117 E(VDW )=914.275 E(ELEC)=-29865.782 | | E(HARM)=0.000 E(CDIH)=20.629 E(NCS )=0.000 E(NOE )=67.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1088089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3303.332 E(kin)=13365.590 temperature=499.489 | | Etotal =-16668.922 grad(E)=35.201 E(BOND)=4292.764 E(ANGL)=3491.110 | | E(DIHE)=3958.259 E(IMPR)=429.411 E(VDW )=690.744 E(ELEC)=-29630.144 | | E(HARM)=0.000 E(CDIH)=33.471 E(NCS )=0.000 E(NOE )=65.464 | | 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)=-3145.504 E(kin)=13426.062 temperature=501.749 | | Etotal =-16571.566 grad(E)=35.404 E(BOND)=4233.438 E(ANGL)=3604.717 | | E(DIHE)=4024.326 E(IMPR)=437.390 E(VDW )=720.986 E(ELEC)=-29678.007 | | E(HARM)=0.000 E(CDIH)=24.416 E(NCS )=0.000 E(NOE )=61.168 | | 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 50 steps ----------------------- | E(kin)+E(total)=110.071 E(kin)=76.933 temperature=2.875 | | Etotal =114.760 grad(E)=0.290 E(BOND)=57.024 E(ANGL)=52.538 | | E(DIHE)=60.086 E(IMPR)=22.020 E(VDW )=64.182 E(ELEC)=93.299 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=7.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1090081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3176.028 E(kin)=13375.839 temperature=499.872 | | Etotal =-16551.867 grad(E)=35.220 E(BOND)=4242.802 E(ANGL)=3490.290 | | E(DIHE)=3975.407 E(IMPR)=374.751 E(VDW )=743.891 E(ELEC)=-29476.792 | | E(HARM)=0.000 E(CDIH)=23.846 E(NCS )=0.000 E(NOE )=73.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3118.229 E(kin)=13363.897 temperature=499.426 | | Etotal =-16482.126 grad(E)=35.387 E(BOND)=4233.691 E(ANGL)=3581.304 | | E(DIHE)=3971.819 E(IMPR)=411.649 E(VDW )=698.992 E(ELEC)=-29475.038 | | E(HARM)=0.000 E(CDIH)=22.898 E(NCS )=0.000 E(NOE )=72.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.444 E(kin)=93.117 temperature=3.480 | | Etotal =104.125 grad(E)=0.145 E(BOND)=40.393 E(ANGL)=54.308 | | E(DIHE)=13.494 E(IMPR)=21.395 E(VDW )=57.450 E(ELEC)=46.260 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=5.940 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3131.867 E(kin)=13394.979 temperature=500.587 | | Etotal =-16526.846 grad(E)=35.395 E(BOND)=4233.565 E(ANGL)=3593.010 | | E(DIHE)=3998.072 E(IMPR)=424.519 E(VDW )=709.989 E(ELEC)=-29576.522 | | E(HARM)=0.000 E(CDIH)=23.657 E(NCS )=0.000 E(NOE )=66.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.102 E(kin)=90.889 temperature=3.397 | | Etotal =118.346 grad(E)=0.229 E(BOND)=49.413 E(ANGL)=54.698 | | E(DIHE)=50.848 E(IMPR)=25.238 E(VDW )=61.894 E(ELEC)=125.385 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=9.019 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1092267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3158.767 E(kin)=13313.713 temperature=497.550 | | Etotal =-16472.480 grad(E)=35.479 E(BOND)=4236.980 E(ANGL)=3538.597 | | E(DIHE)=3982.482 E(IMPR)=392.656 E(VDW )=594.778 E(ELEC)=-29321.498 | | E(HARM)=0.000 E(CDIH)=26.128 E(NCS )=0.000 E(NOE )=77.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3150.253 E(kin)=13376.451 temperature=499.895 | | Etotal =-16526.704 grad(E)=35.396 E(BOND)=4227.927 E(ANGL)=3543.520 | | E(DIHE)=3970.684 E(IMPR)=405.151 E(VDW )=689.818 E(ELEC)=-29466.037 | | E(HARM)=0.000 E(CDIH)=23.615 E(NCS )=0.000 E(NOE )=78.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.954 E(kin)=53.176 temperature=1.987 | | Etotal =58.327 grad(E)=0.143 E(BOND)=43.762 E(ANGL)=42.069 | | E(DIHE)=13.072 E(IMPR)=12.714 E(VDW )=54.970 E(ELEC)=48.910 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=10.576 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3137.995 E(kin)=13388.803 temperature=500.357 | | Etotal =-16526.798 grad(E)=35.395 E(BOND)=4231.685 E(ANGL)=3576.513 | | E(DIHE)=3988.943 E(IMPR)=418.063 E(VDW )=703.265 E(ELEC)=-29539.694 | | E(HARM)=0.000 E(CDIH)=23.643 E(NCS )=0.000 E(NOE )=70.782 | | 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 150 steps ----------------------- | E(kin)+E(total)=86.077 E(kin)=80.784 temperature=3.019 | | Etotal =102.329 grad(E)=0.205 E(BOND)=47.678 E(ANGL)=55.936 | | E(DIHE)=44.128 E(IMPR)=23.704 E(VDW )=60.428 E(ELEC)=118.283 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=11.055 | | 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 1093644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3161.001 E(kin)=13328.652 temperature=498.109 | | Etotal =-16489.653 grad(E)=35.529 E(BOND)=4217.173 E(ANGL)=3632.590 | | E(DIHE)=3915.803 E(IMPR)=407.882 E(VDW )=819.398 E(ELEC)=-29582.424 | | E(HARM)=0.000 E(CDIH)=20.733 E(NCS )=0.000 E(NOE )=79.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3145.123 E(kin)=13379.938 temperature=500.025 | | Etotal =-16525.061 grad(E)=35.405 E(BOND)=4235.896 E(ANGL)=3554.501 | | E(DIHE)=3950.613 E(IMPR)=407.228 E(VDW )=707.911 E(ELEC)=-29478.851 | | E(HARM)=0.000 E(CDIH)=24.600 E(NCS )=0.000 E(NOE )=73.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.628 E(kin)=56.888 temperature=2.126 | | Etotal =68.459 grad(E)=0.195 E(BOND)=35.835 E(ANGL)=32.261 | | E(DIHE)=19.812 E(IMPR)=10.920 E(VDW )=65.129 E(ELEC)=94.971 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=11.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3139.777 E(kin)=13386.587 temperature=500.274 | | Etotal =-16526.364 grad(E)=35.398 E(BOND)=4232.738 E(ANGL)=3571.010 | | E(DIHE)=3979.360 E(IMPR)=415.354 E(VDW )=704.427 E(ELEC)=-29524.483 | | E(HARM)=0.000 E(CDIH)=23.882 E(NCS )=0.000 E(NOE )=71.347 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=77.594 E(kin)=75.620 temperature=2.826 | | Etotal =95.003 grad(E)=0.202 E(BOND)=45.047 E(ANGL)=51.939 | | E(DIHE)=42.826 E(IMPR)=21.754 E(VDW )=61.670 E(ELEC)=115.940 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=11.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : -0.04496 0.00169 -0.00320 ang. mom. [amu A/ps] :-291718.81386-408342.93551-132699.13937 kin. ener. [Kcal/mol] : 1.09115 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-3559.789 E(kin)=12739.183 temperature=476.080 | | Etotal =-16298.972 grad(E)=35.101 E(BOND)=4147.022 E(ANGL)=3730.269 | | E(DIHE)=3915.803 E(IMPR)=571.035 E(VDW )=819.398 E(ELEC)=-29582.424 | | E(HARM)=0.000 E(CDIH)=20.733 E(NCS )=0.000 E(NOE )=79.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1094156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4303.638 E(kin)=12768.680 temperature=477.182 | | Etotal =-17072.318 grad(E)=34.531 E(BOND)=4135.486 E(ANGL)=3333.244 | | E(DIHE)=3975.113 E(IMPR)=472.361 E(VDW )=569.202 E(ELEC)=-29663.272 | | E(HARM)=0.000 E(CDIH)=30.539 E(NCS )=0.000 E(NOE )=75.008 | | 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)=-4101.097 E(kin)=12803.007 temperature=478.465 | | Etotal =-16904.104 grad(E)=34.535 E(BOND)=4116.615 E(ANGL)=3462.933 | | E(DIHE)=3944.584 E(IMPR)=488.944 E(VDW )=666.655 E(ELEC)=-29678.707 | | E(HARM)=0.000 E(CDIH)=20.885 E(NCS )=0.000 E(NOE )=73.987 | | 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)=242.778 E(kin)=89.611 temperature=3.349 | | Etotal =184.179 grad(E)=0.213 E(BOND)=54.937 E(ANGL)=75.452 | | E(DIHE)=14.047 E(IMPR)=26.172 E(VDW )=52.776 E(ELEC)=49.416 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=7.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1092778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4377.703 E(kin)=12726.683 temperature=475.612 | | Etotal =-17104.386 grad(E)=34.158 E(BOND)=4046.659 E(ANGL)=3389.921 | | E(DIHE)=3971.819 E(IMPR)=451.398 E(VDW )=749.741 E(ELEC)=-29804.995 | | E(HARM)=0.000 E(CDIH)=25.736 E(NCS )=0.000 E(NOE )=65.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4424.024 E(kin)=12716.169 temperature=475.219 | | Etotal =-17140.194 grad(E)=34.360 E(BOND)=4083.464 E(ANGL)=3386.655 | | E(DIHE)=3977.224 E(IMPR)=455.522 E(VDW )=702.074 E(ELEC)=-29833.749 | | E(HARM)=0.000 E(CDIH)=22.829 E(NCS )=0.000 E(NOE )=65.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.456 E(kin)=72.397 temperature=2.706 | | Etotal =81.149 grad(E)=0.330 E(BOND)=59.561 E(ANGL)=51.622 | | E(DIHE)=17.716 E(IMPR)=9.386 E(VDW )=96.347 E(ELEC)=92.203 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=6.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4262.561 E(kin)=12759.588 temperature=476.842 | | Etotal =-17022.149 grad(E)=34.447 E(BOND)=4100.040 E(ANGL)=3424.794 | | E(DIHE)=3960.904 E(IMPR)=472.233 E(VDW )=684.364 E(ELEC)=-29756.228 | | E(HARM)=0.000 E(CDIH)=21.857 E(NCS )=0.000 E(NOE )=69.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=238.048 E(kin)=92.309 temperature=3.450 | | Etotal =184.901 grad(E)=0.291 E(BOND)=59.645 E(ANGL)=75.057 | | E(DIHE)=22.846 E(IMPR)=25.803 E(VDW )=79.672 E(ELEC)=107.150 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=8.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1092261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4468.957 E(kin)=12691.631 temperature=474.302 | | Etotal =-17160.588 grad(E)=34.452 E(BOND)=4064.275 E(ANGL)=3439.366 | | E(DIHE)=3956.710 E(IMPR)=436.418 E(VDW )=819.473 E(ELEC)=-29972.296 | | E(HARM)=0.000 E(CDIH)=18.263 E(NCS )=0.000 E(NOE )=77.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4449.128 E(kin)=12722.158 temperature=475.443 | | Etotal =-17171.287 grad(E)=34.362 E(BOND)=4099.006 E(ANGL)=3391.544 | | E(DIHE)=3952.498 E(IMPR)=439.552 E(VDW )=805.067 E(ELEC)=-29943.028 | | E(HARM)=0.000 E(CDIH)=20.540 E(NCS )=0.000 E(NOE )=63.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.608 E(kin)=55.740 temperature=2.083 | | Etotal =83.461 grad(E)=0.158 E(BOND)=53.299 E(ANGL)=45.481 | | E(DIHE)=10.941 E(IMPR)=11.401 E(VDW )=31.527 E(ELEC)=66.054 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=5.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4324.750 E(kin)=12747.111 temperature=476.376 | | Etotal =-17071.861 grad(E)=34.419 E(BOND)=4099.695 E(ANGL)=3413.711 | | E(DIHE)=3958.102 E(IMPR)=461.340 E(VDW )=724.599 E(ELEC)=-29818.495 | | E(HARM)=0.000 E(CDIH)=21.418 E(NCS )=0.000 E(NOE )=67.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.307 E(kin)=83.831 temperature=3.133 | | Etotal =173.369 grad(E)=0.258 E(BOND)=57.610 E(ANGL)=68.490 | | E(DIHE)=20.089 E(IMPR)=26.917 E(VDW )=88.321 E(ELEC)=129.857 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=8.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1093379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4555.708 E(kin)=12758.808 temperature=476.813 | | Etotal =-17314.516 grad(E)=34.143 E(BOND)=3963.782 E(ANGL)=3454.578 | | E(DIHE)=3955.592 E(IMPR)=453.175 E(VDW )=901.446 E(ELEC)=-30126.834 | | E(HARM)=0.000 E(CDIH)=27.779 E(NCS )=0.000 E(NOE )=55.967 | | 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)=-4529.490 E(kin)=12721.716 temperature=475.427 | | Etotal =-17251.206 grad(E)=34.283 E(BOND)=4090.220 E(ANGL)=3397.700 | | E(DIHE)=3961.699 E(IMPR)=441.197 E(VDW )=808.195 E(ELEC)=-30044.441 | | E(HARM)=0.000 E(CDIH)=22.359 E(NCS )=0.000 E(NOE )=71.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.818 E(kin)=35.775 temperature=1.337 | | Etotal =49.216 grad(E)=0.154 E(BOND)=59.878 E(ANGL)=34.918 | | E(DIHE)=7.673 E(IMPR)=5.666 E(VDW )=43.564 E(ELEC)=74.955 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=7.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4375.935 E(kin)=12740.763 temperature=476.139 | | Etotal =-17116.698 grad(E)=34.385 E(BOND)=4097.326 E(ANGL)=3409.708 | | E(DIHE)=3959.001 E(IMPR)=456.304 E(VDW )=745.498 E(ELEC)=-29874.981 | | E(HARM)=0.000 E(CDIH)=21.653 E(NCS )=0.000 E(NOE )=68.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.933 E(kin)=75.575 temperature=2.824 | | Etotal =170.819 grad(E)=0.243 E(BOND)=58.330 E(ANGL)=62.218 | | E(DIHE)=17.883 E(IMPR)=25.050 E(VDW )=87.380 E(ELEC)=153.701 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=8.053 | | 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] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.04181 0.01829 0.00057 ang. mom. [amu A/ps] : 127713.78526-138115.31310 152051.93075 kin. ener. [Kcal/mol] : 1.11707 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-5118.471 E(kin)=11995.227 temperature=448.277 | | Etotal =-17113.698 grad(E)=33.754 E(BOND)=3892.288 E(ANGL)=3545.619 | | E(DIHE)=3955.592 E(IMPR)=634.445 E(VDW )=901.446 E(ELEC)=-30126.834 | | E(HARM)=0.000 E(CDIH)=27.779 E(NCS )=0.000 E(NOE )=55.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1094725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5818.694 E(kin)=12153.022 temperature=454.174 | | Etotal =-17971.716 grad(E)=33.224 E(BOND)=3836.584 E(ANGL)=3292.216 | | E(DIHE)=3934.671 E(IMPR)=483.373 E(VDW )=590.079 E(ELEC)=-30205.222 | | E(HARM)=0.000 E(CDIH)=15.244 E(NCS )=0.000 E(NOE )=81.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5454.435 E(kin)=12131.801 temperature=453.381 | | Etotal =-17586.236 grad(E)=33.610 E(BOND)=3960.767 E(ANGL)=3308.925 | | E(DIHE)=3964.479 E(IMPR)=536.131 E(VDW )=781.513 E(ELEC)=-30234.529 | | E(HARM)=0.000 E(CDIH)=23.797 E(NCS )=0.000 E(NOE )=72.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=232.056 E(kin)=55.344 temperature=2.068 | | Etotal =240.468 grad(E)=0.242 E(BOND)=65.869 E(ANGL)=74.244 | | E(DIHE)=17.151 E(IMPR)=37.372 E(VDW )=93.642 E(ELEC)=61.670 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=7.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1094855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5867.973 E(kin)=12079.949 temperature=451.443 | | Etotal =-17947.921 grad(E)=33.294 E(BOND)=3850.539 E(ANGL)=3231.976 | | E(DIHE)=3963.753 E(IMPR)=473.269 E(VDW )=903.664 E(ELEC)=-30454.762 | | E(HARM)=0.000 E(CDIH)=13.516 E(NCS )=0.000 E(NOE )=70.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5902.279 E(kin)=12045.443 temperature=450.154 | | Etotal =-17947.722 grad(E)=33.351 E(BOND)=3923.949 E(ANGL)=3240.833 | | E(DIHE)=3951.759 E(IMPR)=485.128 E(VDW )=822.576 E(ELEC)=-30457.717 | | E(HARM)=0.000 E(CDIH)=21.438 E(NCS )=0.000 E(NOE )=64.313 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.327 E(kin)=56.991 temperature=2.130 | | Etotal =68.342 grad(E)=0.125 E(BOND)=46.788 E(ANGL)=55.679 | | E(DIHE)=15.211 E(IMPR)=12.204 E(VDW )=113.031 E(ELEC)=87.602 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=9.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5678.357 E(kin)=12088.622 temperature=451.767 | | Etotal =-17766.979 grad(E)=33.481 E(BOND)=3942.358 E(ANGL)=3274.879 | | E(DIHE)=3958.119 E(IMPR)=510.629 E(VDW )=802.045 E(ELEC)=-30346.123 | | E(HARM)=0.000 E(CDIH)=22.618 E(NCS )=0.000 E(NOE )=68.496 | | 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 100 steps ----------------------- | E(kin)+E(total)=279.879 E(kin)=70.851 temperature=2.648 | | Etotal =252.815 grad(E)=0.232 E(BOND)=60.024 E(ANGL)=73.928 | | E(DIHE)=17.413 E(IMPR)=37.724 E(VDW )=105.801 E(ELEC)=134.877 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=9.614 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1096158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6020.380 E(kin)=12012.510 temperature=448.923 | | Etotal =-18032.890 grad(E)=33.465 E(BOND)=3917.394 E(ANGL)=3247.365 | | E(DIHE)=3938.805 E(IMPR)=521.170 E(VDW )=1001.182 E(ELEC)=-30749.115 | | E(HARM)=0.000 E(CDIH)=17.291 E(NCS )=0.000 E(NOE )=73.017 | | 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)=-6022.829 E(kin)=12058.665 temperature=450.648 | | Etotal =-18081.494 grad(E)=33.277 E(BOND)=3920.514 E(ANGL)=3207.065 | | E(DIHE)=3941.236 E(IMPR)=499.951 E(VDW )=894.572 E(ELEC)=-30631.575 | | E(HARM)=0.000 E(CDIH)=21.775 E(NCS )=0.000 E(NOE )=64.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.373 E(kin)=55.009 temperature=2.056 | | Etotal =61.481 grad(E)=0.185 E(BOND)=57.393 E(ANGL)=36.550 | | E(DIHE)=6.683 E(IMPR)=21.171 E(VDW )=68.053 E(ELEC)=81.976 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=5.054 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5793.181 E(kin)=12078.636 temperature=451.394 | | Etotal =-17871.818 grad(E)=33.413 E(BOND)=3935.076 E(ANGL)=3252.274 | | E(DIHE)=3952.491 E(IMPR)=507.070 E(VDW )=832.887 E(ELEC)=-30441.274 | | E(HARM)=0.000 E(CDIH)=22.337 E(NCS )=0.000 E(NOE )=67.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=282.644 E(kin)=67.488 temperature=2.522 | | Etotal =256.617 grad(E)=0.238 E(BOND)=60.049 E(ANGL)=71.490 | | E(DIHE)=16.744 E(IMPR)=33.519 E(VDW )=104.445 E(ELEC)=180.209 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=8.538 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1099215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6134.304 E(kin)=12030.569 temperature=449.598 | | Etotal =-18164.873 grad(E)=33.208 E(BOND)=3834.240 E(ANGL)=3302.478 | | E(DIHE)=3928.342 E(IMPR)=515.807 E(VDW )=911.157 E(ELEC)=-30745.941 | | E(HARM)=0.000 E(CDIH)=25.179 E(NCS )=0.000 E(NOE )=63.865 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6094.391 E(kin)=12055.404 temperature=450.526 | | Etotal =-18149.795 grad(E)=33.206 E(BOND)=3908.944 E(ANGL)=3197.356 | | E(DIHE)=3929.160 E(IMPR)=504.313 E(VDW )=912.031 E(ELEC)=-30686.455 | | E(HARM)=0.000 E(CDIH)=21.058 E(NCS )=0.000 E(NOE )=63.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.121 E(kin)=34.293 temperature=1.282 | | Etotal =43.638 grad(E)=0.123 E(BOND)=46.273 E(ANGL)=37.486 | | E(DIHE)=9.642 E(IMPR)=8.810 E(VDW )=46.016 E(ELEC)=50.093 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=9.568 | | 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)=-5868.484 E(kin)=12072.828 temperature=451.177 | | Etotal =-17941.312 grad(E)=33.361 E(BOND)=3928.543 E(ANGL)=3238.545 | | E(DIHE)=3946.658 E(IMPR)=506.380 E(VDW )=852.673 E(ELEC)=-30502.569 | | E(HARM)=0.000 E(CDIH)=22.017 E(NCS )=0.000 E(NOE )=66.440 | | 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 200 steps ----------------------- | E(kin)+E(total)=278.011 E(kin)=61.735 temperature=2.307 | | Etotal =253.681 grad(E)=0.233 E(BOND)=58.033 E(ANGL)=68.919 | | E(DIHE)=18.319 E(IMPR)=29.385 E(VDW )=99.426 E(ELEC)=190.408 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=8.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.00033 -0.01868 0.01676 ang. mom. [amu A/ps] :-133321.88572 23712.89041-486101.95271 kin. ener. [Kcal/mol] : 0.33789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-6570.958 E(kin)=11360.903 temperature=424.571 | | Etotal =-17931.860 grad(E)=32.919 E(BOND)=3770.092 E(ANGL)=3393.315 | | E(DIHE)=3928.342 E(IMPR)=722.130 E(VDW )=911.157 E(ELEC)=-30745.941 | | E(HARM)=0.000 E(CDIH)=25.179 E(NCS )=0.000 E(NOE )=63.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1101736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7315.279 E(kin)=11392.218 temperature=425.742 | | Etotal =-18707.498 grad(E)=32.205 E(BOND)=3696.417 E(ANGL)=3068.302 | | E(DIHE)=3934.680 E(IMPR)=534.326 E(VDW )=1001.291 E(ELEC)=-31026.867 | | E(HARM)=0.000 E(CDIH)=14.694 E(NCS )=0.000 E(NOE )=69.659 | | 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)=-6992.652 E(kin)=11464.167 temperature=428.431 | | Etotal =-18456.818 grad(E)=32.329 E(BOND)=3743.533 E(ANGL)=3118.776 | | E(DIHE)=3950.247 E(IMPR)=587.693 E(VDW )=906.652 E(ELEC)=-30847.484 | | E(HARM)=0.000 E(CDIH)=22.439 E(NCS )=0.000 E(NOE )=61.326 | | 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 50 steps ----------------------- | E(kin)+E(total)=226.194 E(kin)=59.080 temperature=2.208 | | Etotal =209.629 grad(E)=0.252 E(BOND)=49.699 E(ANGL)=73.937 | | E(DIHE)=19.660 E(IMPR)=57.834 E(VDW )=41.842 E(ELEC)=126.254 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=8.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1103534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7489.368 E(kin)=11355.035 temperature=424.352 | | Etotal =-18844.404 grad(E)=31.987 E(BOND)=3649.869 E(ANGL)=3056.639 | | E(DIHE)=3950.018 E(IMPR)=519.759 E(VDW )=918.829 E(ELEC)=-31025.404 | | E(HARM)=0.000 E(CDIH)=22.144 E(NCS )=0.000 E(NOE )=63.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7453.560 E(kin)=11391.598 temperature=425.719 | | Etotal =-18845.158 grad(E)=32.036 E(BOND)=3705.182 E(ANGL)=3039.191 | | E(DIHE)=3954.634 E(IMPR)=539.805 E(VDW )=956.398 E(ELEC)=-31130.392 | | E(HARM)=0.000 E(CDIH)=20.779 E(NCS )=0.000 E(NOE )=69.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.091 E(kin)=77.114 temperature=2.882 | | Etotal =126.503 grad(E)=0.186 E(BOND)=61.009 E(ANGL)=43.411 | | E(DIHE)=12.551 E(IMPR)=20.439 E(VDW )=37.335 E(ELEC)=75.601 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=7.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7223.106 E(kin)=11427.882 temperature=427.075 | | Etotal =-18650.988 grad(E)=32.182 E(BOND)=3724.358 E(ANGL)=3078.983 | | E(DIHE)=3952.441 E(IMPR)=563.749 E(VDW )=931.525 E(ELEC)=-30988.938 | | E(HARM)=0.000 E(CDIH)=21.609 E(NCS )=0.000 E(NOE )=65.286 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=292.283 E(kin)=77.686 temperature=2.903 | | Etotal =260.145 grad(E)=0.265 E(BOND)=58.854 E(ANGL)=72.519 | | E(DIHE)=16.639 E(IMPR)=49.544 E(VDW )=46.808 E(ELEC)=175.604 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=9.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1105008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7533.233 E(kin)=11433.729 temperature=427.293 | | Etotal =-18966.962 grad(E)=31.872 E(BOND)=3580.458 E(ANGL)=3026.509 | | E(DIHE)=3966.196 E(IMPR)=501.992 E(VDW )=1069.647 E(ELEC)=-31188.020 | | E(HARM)=0.000 E(CDIH)=23.806 E(NCS )=0.000 E(NOE )=52.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7504.359 E(kin)=11380.144 temperature=425.290 | | Etotal =-18884.504 grad(E)=31.995 E(BOND)=3691.434 E(ANGL)=3005.795 | | E(DIHE)=3952.152 E(IMPR)=509.863 E(VDW )=1040.273 E(ELEC)=-31168.046 | | E(HARM)=0.000 E(CDIH)=21.774 E(NCS )=0.000 E(NOE )=62.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.651 E(kin)=42.773 temperature=1.598 | | Etotal =44.517 grad(E)=0.080 E(BOND)=57.029 E(ANGL)=35.766 | | E(DIHE)=9.466 E(IMPR)=9.171 E(VDW )=36.463 E(ELEC)=72.609 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=6.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7316.857 E(kin)=11411.970 temperature=426.480 | | Etotal =-18728.827 grad(E)=32.120 E(BOND)=3713.383 E(ANGL)=3054.587 | | E(DIHE)=3952.344 E(IMPR)=545.787 E(VDW )=967.774 E(ELEC)=-31048.641 | | E(HARM)=0.000 E(CDIH)=21.664 E(NCS )=0.000 E(NOE )=64.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=273.240 E(kin)=71.691 temperature=2.679 | | Etotal =240.614 grad(E)=0.239 E(BOND)=60.284 E(ANGL)=71.573 | | E(DIHE)=14.644 E(IMPR)=48.059 E(VDW )=67.319 E(ELEC)=171.593 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=8.428 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1106865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7640.759 E(kin)=11406.184 temperature=426.264 | | Etotal =-19046.943 grad(E)=31.667 E(BOND)=3570.466 E(ANGL)=3028.007 | | E(DIHE)=3928.499 E(IMPR)=531.711 E(VDW )=886.372 E(ELEC)=-31084.089 | | E(HARM)=0.000 E(CDIH)=27.300 E(NCS )=0.000 E(NOE )=64.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7641.620 E(kin)=11384.031 temperature=425.436 | | Etotal =-19025.651 grad(E)=31.913 E(BOND)=3685.864 E(ANGL)=3007.323 | | E(DIHE)=3951.877 E(IMPR)=519.804 E(VDW )=1005.221 E(ELEC)=-31281.198 | | E(HARM)=0.000 E(CDIH)=20.328 E(NCS )=0.000 E(NOE )=65.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.976 E(kin)=58.408 temperature=2.183 | | Etotal =67.902 grad(E)=0.187 E(BOND)=59.567 E(ANGL)=46.338 | | E(DIHE)=14.636 E(IMPR)=17.060 E(VDW )=68.861 E(ELEC)=60.627 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=3.951 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7398.048 E(kin)=11404.985 temperature=426.219 | | Etotal =-18803.033 grad(E)=32.068 E(BOND)=3706.503 E(ANGL)=3042.771 | | E(DIHE)=3952.228 E(IMPR)=539.291 E(VDW )=977.136 E(ELEC)=-31106.780 | | E(HARM)=0.000 E(CDIH)=21.330 E(NCS )=0.000 E(NOE )=64.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=276.585 E(kin)=69.670 temperature=2.604 | | Etotal =247.171 grad(E)=0.244 E(BOND)=61.275 E(ANGL)=69.266 | | E(DIHE)=14.643 E(IMPR)=43.950 E(VDW )=69.622 E(ELEC)=182.051 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=7.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.01852 0.01738 0.00021 ang. mom. [amu A/ps] : 619553.52429 158244.55144 426664.32740 kin. ener. [Kcal/mol] : 0.34598 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-8167.986 E(kin)=10644.502 temperature=397.799 | | Etotal =-18812.488 grad(E)=31.462 E(BOND)=3511.024 E(ANGL)=3109.219 | | E(DIHE)=3928.499 E(IMPR)=744.396 E(VDW )=886.372 E(ELEC)=-31084.089 | | E(HARM)=0.000 E(CDIH)=27.300 E(NCS )=0.000 E(NOE )=64.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1109054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8849.821 E(kin)=10789.903 temperature=403.232 | | Etotal =-19639.723 grad(E)=31.107 E(BOND)=3575.103 E(ANGL)=2842.874 | | E(DIHE)=3932.828 E(IMPR)=536.860 E(VDW )=1023.930 E(ELEC)=-31644.368 | | E(HARM)=0.000 E(CDIH)=25.787 E(NCS )=0.000 E(NOE )=67.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8564.331 E(kin)=10790.813 temperature=403.266 | | Etotal =-19355.145 grad(E)=31.332 E(BOND)=3612.898 E(ANGL)=2866.321 | | E(DIHE)=3944.121 E(IMPR)=591.427 E(VDW )=892.115 E(ELEC)=-31346.785 | | E(HARM)=0.000 E(CDIH)=20.789 E(NCS )=0.000 E(NOE )=63.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.370 E(kin)=77.006 temperature=2.878 | | Etotal =213.444 grad(E)=0.215 E(BOND)=64.234 E(ANGL)=57.942 | | E(DIHE)=9.427 E(IMPR)=55.689 E(VDW )=80.951 E(ELEC)=143.827 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=3.986 | | 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 1111453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8965.965 E(kin)=10673.714 temperature=398.890 | | Etotal =-19639.679 grad(E)=31.089 E(BOND)=3529.989 E(ANGL)=2871.453 | | E(DIHE)=3927.436 E(IMPR)=529.807 E(VDW )=1119.510 E(ELEC)=-31709.168 | | E(HARM)=0.000 E(CDIH)=24.736 E(NCS )=0.000 E(NOE )=66.558 | | 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)=-8945.601 E(kin)=10714.947 temperature=400.431 | | Etotal =-19660.547 grad(E)=31.021 E(BOND)=3562.403 E(ANGL)=2795.391 | | E(DIHE)=3931.193 E(IMPR)=532.164 E(VDW )=1112.091 E(ELEC)=-31670.282 | | E(HARM)=0.000 E(CDIH)=17.286 E(NCS )=0.000 E(NOE )=59.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.353 E(kin)=49.497 temperature=1.850 | | Etotal =44.419 grad(E)=0.180 E(BOND)=55.784 E(ANGL)=38.285 | | E(DIHE)=11.126 E(IMPR)=17.852 E(VDW )=45.449 E(ELEC)=62.727 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=6.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8754.966 E(kin)=10752.880 temperature=401.849 | | Etotal =-19507.846 grad(E)=31.177 E(BOND)=3587.651 E(ANGL)=2830.856 | | E(DIHE)=3937.657 E(IMPR)=561.796 E(VDW )=1002.103 E(ELEC)=-31508.533 | | E(HARM)=0.000 E(CDIH)=19.037 E(NCS )=0.000 E(NOE )=61.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=251.296 E(kin)=75.026 temperature=2.804 | | Etotal =216.987 grad(E)=0.252 E(BOND)=65.241 E(ANGL)=60.575 | | E(DIHE)=12.170 E(IMPR)=50.872 E(VDW )=128.089 E(ELEC)=196.145 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=5.884 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1112923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8991.788 E(kin)=10719.435 temperature=400.599 | | Etotal =-19711.224 grad(E)=31.170 E(BOND)=3546.929 E(ANGL)=2840.600 | | E(DIHE)=3919.114 E(IMPR)=581.518 E(VDW )=940.215 E(ELEC)=-31630.121 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=76.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8984.838 E(kin)=10709.031 temperature=400.210 | | Etotal =-19693.869 grad(E)=30.992 E(BOND)=3550.423 E(ANGL)=2818.979 | | E(DIHE)=3927.058 E(IMPR)=557.379 E(VDW )=1034.519 E(ELEC)=-31666.246 | | E(HARM)=0.000 E(CDIH)=20.304 E(NCS )=0.000 E(NOE )=63.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.135 E(kin)=44.846 temperature=1.676 | | Etotal =49.958 grad(E)=0.187 E(BOND)=52.864 E(ANGL)=37.368 | | E(DIHE)=15.007 E(IMPR)=14.007 E(VDW )=59.427 E(ELEC)=53.220 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=5.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8831.590 E(kin)=10738.264 temperature=401.303 | | Etotal =-19569.854 grad(E)=31.115 E(BOND)=3575.241 E(ANGL)=2826.897 | | E(DIHE)=3934.124 E(IMPR)=560.323 E(VDW )=1012.909 E(ELEC)=-31561.104 | | E(HARM)=0.000 E(CDIH)=19.460 E(NCS )=0.000 E(NOE )=62.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=232.529 E(kin)=69.643 temperature=2.603 | | Etotal =199.777 grad(E)=0.248 E(BOND)=63.852 E(ANGL)=54.249 | | E(DIHE)=14.099 E(IMPR)=42.368 E(VDW )=111.124 E(ELEC)=179.221 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=5.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1115070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9111.892 E(kin)=10628.893 temperature=397.215 | | Etotal =-19740.785 grad(E)=31.318 E(BOND)=3596.256 E(ANGL)=2881.293 | | E(DIHE)=3923.995 E(IMPR)=548.002 E(VDW )=1016.146 E(ELEC)=-31791.572 | | E(HARM)=0.000 E(CDIH)=18.833 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9065.667 E(kin)=10717.210 temperature=400.516 | | Etotal =-19782.877 grad(E)=30.901 E(BOND)=3539.070 E(ANGL)=2815.851 | | E(DIHE)=3925.552 E(IMPR)=575.764 E(VDW )=960.116 E(ELEC)=-31681.556 | | E(HARM)=0.000 E(CDIH)=18.945 E(NCS )=0.000 E(NOE )=63.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.001 E(kin)=58.752 temperature=2.196 | | Etotal =69.508 grad(E)=0.236 E(BOND)=42.868 E(ANGL)=47.482 | | E(DIHE)=10.049 E(IMPR)=20.925 E(VDW )=42.441 E(ELEC)=85.973 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=9.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8890.109 E(kin)=10733.000 temperature=401.106 | | Etotal =-19623.110 grad(E)=31.061 E(BOND)=3566.198 E(ANGL)=2824.136 | | E(DIHE)=3931.981 E(IMPR)=564.184 E(VDW )=999.710 E(ELEC)=-31591.217 | | E(HARM)=0.000 E(CDIH)=19.331 E(NCS )=0.000 E(NOE )=62.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.469 E(kin)=67.703 temperature=2.530 | | Etotal =199.122 grad(E)=0.262 E(BOND)=61.340 E(ANGL)=52.856 | | E(DIHE)=13.715 E(IMPR)=38.736 E(VDW )=101.164 E(ELEC)=169.288 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=7.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.01945 -0.00129 0.01056 ang. mom. [amu A/ps] : 117479.35493 189869.13714-283754.26214 kin. ener. [Kcal/mol] : 0.26365 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-9398.401 E(kin)=10099.107 temperature=377.416 | | Etotal =-19497.508 grad(E)=31.177 E(BOND)=3540.192 E(ANGL)=2961.432 | | E(DIHE)=3923.995 E(IMPR)=767.204 E(VDW )=1016.146 E(ELEC)=-31791.572 | | E(HARM)=0.000 E(CDIH)=18.833 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 | ------------------------------------------------------------------------------- NBONDS: found 1117062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10329.587 E(kin)=10090.946 temperature=377.112 | | Etotal =-20420.534 grad(E)=30.184 E(BOND)=3435.030 E(ANGL)=2714.518 | | E(DIHE)=3942.220 E(IMPR)=590.972 E(VDW )=943.430 E(ELEC)=-32130.564 | | E(HARM)=0.000 E(CDIH)=12.815 E(NCS )=0.000 E(NOE )=71.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9970.657 E(kin)=10148.450 temperature=379.261 | | Etotal =-20119.108 grad(E)=30.428 E(BOND)=3470.367 E(ANGL)=2760.248 | | E(DIHE)=3941.283 E(IMPR)=628.877 E(VDW )=960.727 E(ELEC)=-31961.467 | | E(HARM)=0.000 E(CDIH)=17.465 E(NCS )=0.000 E(NOE )=63.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=283.061 E(kin)=63.554 temperature=2.375 | | Etotal =242.518 grad(E)=0.276 E(BOND)=55.835 E(ANGL)=68.756 | | E(DIHE)=14.273 E(IMPR)=49.962 E(VDW )=63.805 E(ELEC)=73.745 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=4.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1117774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10499.290 E(kin)=10019.595 temperature=374.445 | | Etotal =-20518.885 grad(E)=30.256 E(BOND)=3468.967 E(ANGL)=2641.568 | | E(DIHE)=3927.659 E(IMPR)=580.629 E(VDW )=1145.008 E(ELEC)=-32363.742 | | E(HARM)=0.000 E(CDIH)=13.761 E(NCS )=0.000 E(NOE )=67.266 | | 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)=-10512.019 E(kin)=10053.825 temperature=375.724 | | Etotal =-20565.844 grad(E)=30.036 E(BOND)=3413.031 E(ANGL)=2651.471 | | E(DIHE)=3937.981 E(IMPR)=568.978 E(VDW )=1071.589 E(ELEC)=-32294.375 | | E(HARM)=0.000 E(CDIH)=17.770 E(NCS )=0.000 E(NOE )=67.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.548 E(kin)=63.362 temperature=2.368 | | Etotal =69.041 grad(E)=0.199 E(BOND)=43.225 E(ANGL)=40.599 | | E(DIHE)=9.724 E(IMPR)=18.799 E(VDW )=66.476 E(ELEC)=75.717 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10241.338 E(kin)=10101.138 temperature=377.492 | | Etotal =-20342.476 grad(E)=30.232 E(BOND)=3441.699 E(ANGL)=2705.860 | | E(DIHE)=3939.632 E(IMPR)=598.928 E(VDW )=1016.158 E(ELEC)=-32127.921 | | E(HARM)=0.000 E(CDIH)=17.617 E(NCS )=0.000 E(NOE )=65.551 | | 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 100 steps ----------------------- | E(kin)+E(total)=340.321 E(kin)=79.154 temperature=2.958 | | Etotal =285.804 grad(E)=0.310 E(BOND)=57.575 E(ANGL)=78.396 | | E(DIHE)=12.324 E(IMPR)=48.185 E(VDW )=85.543 E(ELEC)=182.463 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=5.460 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1119714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10679.712 E(kin)=10045.837 temperature=375.426 | | Etotal =-20725.549 grad(E)=30.169 E(BOND)=3435.416 E(ANGL)=2679.451 | | E(DIHE)=3929.459 E(IMPR)=537.163 E(VDW )=1010.431 E(ELEC)=-32389.436 | | E(HARM)=0.000 E(CDIH)=18.870 E(NCS )=0.000 E(NOE )=53.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10599.774 E(kin)=10058.120 temperature=375.885 | | Etotal =-20657.894 grad(E)=29.972 E(BOND)=3405.079 E(ANGL)=2640.621 | | E(DIHE)=3939.105 E(IMPR)=546.623 E(VDW )=1133.014 E(ELEC)=-32400.525 | | E(HARM)=0.000 E(CDIH)=16.542 E(NCS )=0.000 E(NOE )=61.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.561 E(kin)=47.772 temperature=1.785 | | Etotal =63.378 grad(E)=0.190 E(BOND)=31.625 E(ANGL)=35.253 | | E(DIHE)=8.511 E(IMPR)=15.922 E(VDW )=46.490 E(ELEC)=28.010 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=5.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10360.817 E(kin)=10086.798 temperature=376.957 | | Etotal =-20447.615 grad(E)=30.145 E(BOND)=3429.492 E(ANGL)=2684.113 | | E(DIHE)=3939.456 E(IMPR)=581.493 E(VDW )=1055.110 E(ELEC)=-32218.789 | | E(HARM)=0.000 E(CDIH)=17.259 E(NCS )=0.000 E(NOE )=64.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=326.321 E(kin)=73.136 temperature=2.733 | | Etotal =279.112 grad(E)=0.302 E(BOND)=53.304 E(ANGL)=73.874 | | E(DIHE)=11.201 E(IMPR)=47.332 E(VDW )=92.916 E(ELEC)=197.410 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=5.724 | | 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 1123239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10634.601 E(kin)=9999.952 temperature=373.711 | | Etotal =-20634.553 grad(E)=30.009 E(BOND)=3464.865 E(ANGL)=2660.798 | | E(DIHE)=3927.149 E(IMPR)=551.506 E(VDW )=1207.258 E(ELEC)=-32526.309 | | E(HARM)=0.000 E(CDIH)=15.483 E(NCS )=0.000 E(NOE )=64.697 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10701.874 E(kin)=10026.637 temperature=374.708 | | Etotal =-20728.511 grad(E)=29.872 E(BOND)=3391.128 E(ANGL)=2637.362 | | E(DIHE)=3931.984 E(IMPR)=554.752 E(VDW )=1087.112 E(ELEC)=-32406.853 | | E(HARM)=0.000 E(CDIH)=17.005 E(NCS )=0.000 E(NOE )=58.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.722 E(kin)=45.048 temperature=1.683 | | Etotal =57.876 grad(E)=0.197 E(BOND)=50.814 E(ANGL)=33.082 | | E(DIHE)=10.792 E(IMPR)=13.101 E(VDW )=73.035 E(ELEC)=48.162 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=8.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10446.081 E(kin)=10071.758 temperature=376.394 | | Etotal =-20517.839 grad(E)=30.077 E(BOND)=3419.901 E(ANGL)=2672.426 | | E(DIHE)=3937.588 E(IMPR)=574.808 E(VDW )=1063.111 E(ELEC)=-32265.805 | | E(HARM)=0.000 E(CDIH)=17.195 E(NCS )=0.000 E(NOE )=62.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=319.187 E(kin)=72.094 temperature=2.694 | | Etotal =272.138 grad(E)=0.304 E(BOND)=55.249 E(ANGL)=69.112 | | E(DIHE)=11.562 E(IMPR)=43.096 E(VDW )=89.446 E(ELEC)=190.891 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=6.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : -0.02111 -0.02043 -0.01014 ang. mom. [amu A/ps] : 61043.74809 155956.27947 67622.83414 kin. ener. [Kcal/mol] : 0.51812 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-11112.137 E(kin)=9282.885 temperature=346.913 | | Etotal =-20395.022 grad(E)=29.930 E(BOND)=3407.513 E(ANGL)=2737.078 | | E(DIHE)=3927.149 E(IMPR)=772.109 E(VDW )=1207.258 E(ELEC)=-32526.309 | | E(HARM)=0.000 E(CDIH)=15.483 E(NCS )=0.000 E(NOE )=64.697 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1125639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11854.531 E(kin)=9453.208 temperature=353.278 | | Etotal =-21307.739 grad(E)=29.060 E(BOND)=3266.848 E(ANGL)=2542.636 | | E(DIHE)=3927.991 E(IMPR)=519.526 E(VDW )=1107.561 E(ELEC)=-32741.046 | | E(HARM)=0.000 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=54.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11553.794 E(kin)=9459.495 temperature=353.513 | | Etotal =-21013.289 grad(E)=29.362 E(BOND)=3291.983 E(ANGL)=2563.560 | | E(DIHE)=3949.914 E(IMPR)=597.589 E(VDW )=1144.121 E(ELEC)=-32631.656 | | E(HARM)=0.000 E(CDIH)=15.176 E(NCS )=0.000 E(NOE )=56.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.179 E(kin)=55.905 temperature=2.089 | | Etotal =205.264 grad(E)=0.215 E(BOND)=42.761 E(ANGL)=52.825 | | E(DIHE)=10.832 E(IMPR)=42.483 E(VDW )=40.890 E(ELEC)=69.559 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=4.841 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1124544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12037.917 E(kin)=9400.333 temperature=351.302 | | Etotal =-21438.250 grad(E)=28.705 E(BOND)=3256.438 E(ANGL)=2467.627 | | E(DIHE)=3946.470 E(IMPR)=532.080 E(VDW )=1171.636 E(ELEC)=-32913.868 | | E(HARM)=0.000 E(CDIH)=19.609 E(NCS )=0.000 E(NOE )=81.759 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11983.946 E(kin)=9385.933 temperature=350.764 | | Etotal =-21369.879 grad(E)=29.053 E(BOND)=3246.638 E(ANGL)=2502.236 | | E(DIHE)=3952.153 E(IMPR)=544.931 E(VDW )=1164.952 E(ELEC)=-32860.112 | | E(HARM)=0.000 E(CDIH)=13.474 E(NCS )=0.000 E(NOE )=65.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.974 E(kin)=31.694 temperature=1.184 | | Etotal =46.468 grad(E)=0.171 E(BOND)=30.478 E(ANGL)=40.698 | | E(DIHE)=11.635 E(IMPR)=13.647 E(VDW )=27.216 E(ELEC)=65.287 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=8.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11768.870 E(kin)=9422.714 temperature=352.139 | | Etotal =-21191.584 grad(E)=29.208 E(BOND)=3269.311 E(ANGL)=2532.898 | | E(DIHE)=3951.034 E(IMPR)=571.260 E(VDW )=1154.537 E(ELEC)=-32745.884 | | E(HARM)=0.000 E(CDIH)=14.325 E(NCS )=0.000 E(NOE )=60.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=273.727 E(kin)=58.462 temperature=2.185 | | Etotal =232.240 grad(E)=0.248 E(BOND)=43.506 E(ANGL)=56.246 | | E(DIHE)=11.296 E(IMPR)=41.095 E(VDW )=36.261 E(ELEC)=132.659 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=8.724 | | 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 1123941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12082.413 E(kin)=9386.503 temperature=350.786 | | Etotal =-21468.917 grad(E)=28.954 E(BOND)=3309.473 E(ANGL)=2479.180 | | E(DIHE)=3982.501 E(IMPR)=553.540 E(VDW )=1177.682 E(ELEC)=-33043.076 | | E(HARM)=0.000 E(CDIH)=15.595 E(NCS )=0.000 E(NOE )=56.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12067.433 E(kin)=9371.638 temperature=350.230 | | Etotal =-21439.070 grad(E)=28.972 E(BOND)=3234.294 E(ANGL)=2511.917 | | E(DIHE)=3962.352 E(IMPR)=547.834 E(VDW )=1186.735 E(ELEC)=-32959.759 | | E(HARM)=0.000 E(CDIH)=15.385 E(NCS )=0.000 E(NOE )=62.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.405 E(kin)=34.725 temperature=1.298 | | Etotal =46.044 grad(E)=0.117 E(BOND)=32.702 E(ANGL)=27.306 | | E(DIHE)=11.311 E(IMPR)=14.652 E(VDW )=30.687 E(ELEC)=46.642 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=7.206 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11868.391 E(kin)=9405.689 temperature=351.503 | | Etotal =-21274.079 grad(E)=29.129 E(BOND)=3257.639 E(ANGL)=2525.904 | | E(DIHE)=3954.807 E(IMPR)=563.452 E(VDW )=1165.269 E(ELEC)=-32817.176 | | E(HARM)=0.000 E(CDIH)=14.678 E(NCS )=0.000 E(NOE )=61.348 | | 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 150 steps ----------------------- | E(kin)+E(total)=264.866 E(kin)=57.098 temperature=2.134 | | Etotal =224.220 grad(E)=0.241 E(BOND)=43.483 E(ANGL)=49.552 | | E(DIHE)=12.497 E(IMPR)=36.323 E(VDW )=37.694 E(ELEC)=150.407 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=8.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1125695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12151.453 E(kin)=9346.552 temperature=349.293 | | Etotal =-21498.005 grad(E)=28.870 E(BOND)=3257.271 E(ANGL)=2497.484 | | E(DIHE)=3920.042 E(IMPR)=547.316 E(VDW )=1279.320 E(ELEC)=-33094.587 | | E(HARM)=0.000 E(CDIH)=24.083 E(NCS )=0.000 E(NOE )=71.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12131.714 E(kin)=9372.653 temperature=350.268 | | Etotal =-21504.368 grad(E)=28.901 E(BOND)=3236.701 E(ANGL)=2517.776 | | E(DIHE)=3948.603 E(IMPR)=556.675 E(VDW )=1264.871 E(ELEC)=-33113.688 | | E(HARM)=0.000 E(CDIH)=19.306 E(NCS )=0.000 E(NOE )=65.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.081 E(kin)=50.929 temperature=1.903 | | Etotal =51.191 grad(E)=0.118 E(BOND)=32.854 E(ANGL)=26.207 | | E(DIHE)=13.648 E(IMPR)=16.427 E(VDW )=36.460 E(ELEC)=26.718 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11934.222 E(kin)=9397.430 temperature=351.194 | | Etotal =-21331.652 grad(E)=29.072 E(BOND)=3252.404 E(ANGL)=2523.872 | | E(DIHE)=3953.256 E(IMPR)=561.757 E(VDW )=1190.170 E(ELEC)=-32891.304 | | E(HARM)=0.000 E(CDIH)=15.835 E(NCS )=0.000 E(NOE )=62.358 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=256.542 E(kin)=57.430 temperature=2.146 | | Etotal =219.783 grad(E)=0.238 E(BOND)=42.073 E(ANGL)=45.007 | | E(DIHE)=13.074 E(IMPR)=32.643 E(VDW )=57.079 E(ELEC)=183.385 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=8.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.01818 -0.02955 -0.00323 ang. mom. [amu A/ps] :-245079.29884 18719.38019-329341.23805 kin. ener. [Kcal/mol] : 0.65142 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-12533.937 E(kin)=8726.350 temperature=326.115 | | Etotal =-21260.287 grad(E)=28.888 E(BOND)=3204.282 E(ANGL)=2569.264 | | E(DIHE)=3920.042 E(IMPR)=766.242 E(VDW )=1279.320 E(ELEC)=-33094.587 | | E(HARM)=0.000 E(CDIH)=24.083 E(NCS )=0.000 E(NOE )=71.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1127995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13464.297 E(kin)=8675.516 temperature=324.215 | | Etotal =-22139.813 grad(E)=27.886 E(BOND)=3094.339 E(ANGL)=2396.749 | | E(DIHE)=3966.770 E(IMPR)=528.450 E(VDW )=1273.570 E(ELEC)=-33480.385 | | E(HARM)=0.000 E(CDIH)=22.771 E(NCS )=0.000 E(NOE )=57.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13129.608 E(kin)=8808.670 temperature=329.191 | | Etotal =-21938.278 grad(E)=28.026 E(BOND)=3081.537 E(ANGL)=2418.915 | | E(DIHE)=3940.521 E(IMPR)=566.663 E(VDW )=1254.207 E(ELEC)=-33288.863 | | E(HARM)=0.000 E(CDIH)=17.689 E(NCS )=0.000 E(NOE )=71.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=289.606 E(kin)=69.305 temperature=2.590 | | Etotal =235.815 grad(E)=0.244 E(BOND)=59.996 E(ANGL)=47.584 | | E(DIHE)=14.006 E(IMPR)=44.734 E(VDW )=21.723 E(ELEC)=141.989 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=6.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1128064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13647.644 E(kin)=8679.964 temperature=324.381 | | Etotal =-22327.608 grad(E)=27.848 E(BOND)=3118.014 E(ANGL)=2349.318 | | E(DIHE)=3969.668 E(IMPR)=514.277 E(VDW )=1281.817 E(ELEC)=-33650.716 | | E(HARM)=0.000 E(CDIH)=15.445 E(NCS )=0.000 E(NOE )=74.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13555.049 E(kin)=8719.389 temperature=325.855 | | Etotal =-22274.438 grad(E)=27.684 E(BOND)=3040.819 E(ANGL)=2360.132 | | E(DIHE)=3964.975 E(IMPR)=527.996 E(VDW )=1336.537 E(ELEC)=-33584.053 | | E(HARM)=0.000 E(CDIH)=15.348 E(NCS )=0.000 E(NOE )=63.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.663 E(kin)=30.890 temperature=1.154 | | Etotal =62.890 grad(E)=0.127 E(BOND)=43.603 E(ANGL)=31.814 | | E(DIHE)=7.968 E(IMPR)=13.967 E(VDW )=44.970 E(ELEC)=64.256 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=7.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13342.328 E(kin)=8764.030 temperature=327.523 | | Etotal =-22106.358 grad(E)=27.855 E(BOND)=3061.178 E(ANGL)=2389.523 | | E(DIHE)=3952.748 E(IMPR)=547.329 E(VDW )=1295.372 E(ELEC)=-33436.458 | | E(HARM)=0.000 E(CDIH)=16.519 E(NCS )=0.000 E(NOE )=67.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=297.979 E(kin)=69.796 temperature=2.608 | | Etotal =240.900 grad(E)=0.259 E(BOND)=56.257 E(ANGL)=50.021 | | E(DIHE)=16.713 E(IMPR)=38.365 E(VDW )=54.237 E(ELEC)=184.199 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=8.097 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1128382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13689.199 E(kin)=8702.782 temperature=325.234 | | Etotal =-22391.980 grad(E)=27.548 E(BOND)=3083.562 E(ANGL)=2345.537 | | E(DIHE)=3942.573 E(IMPR)=527.705 E(VDW )=1429.938 E(ELEC)=-33805.137 | | E(HARM)=0.000 E(CDIH)=18.291 E(NCS )=0.000 E(NOE )=65.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13699.397 E(kin)=8701.524 temperature=325.187 | | Etotal =-22400.922 grad(E)=27.573 E(BOND)=3037.194 E(ANGL)=2354.248 | | E(DIHE)=3948.461 E(IMPR)=509.012 E(VDW )=1396.990 E(ELEC)=-33725.500 | | E(HARM)=0.000 E(CDIH)=14.339 E(NCS )=0.000 E(NOE )=64.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.932 E(kin)=37.210 temperature=1.391 | | Etotal =37.331 grad(E)=0.174 E(BOND)=31.335 E(ANGL)=26.150 | | E(DIHE)=8.493 E(IMPR)=18.427 E(VDW )=49.228 E(ELEC)=47.729 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=5.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13461.351 E(kin)=8743.195 temperature=326.744 | | Etotal =-22204.546 grad(E)=27.761 E(BOND)=3053.184 E(ANGL)=2377.765 | | E(DIHE)=3951.319 E(IMPR)=534.557 E(VDW )=1329.245 E(ELEC)=-33532.805 | | E(HARM)=0.000 E(CDIH)=15.792 E(NCS )=0.000 E(NOE )=66.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=296.074 E(kin)=67.656 temperature=2.528 | | Etotal =241.733 grad(E)=0.269 E(BOND)=50.646 E(ANGL)=46.610 | | E(DIHE)=14.640 E(IMPR)=37.692 E(VDW )=71.159 E(ELEC)=204.803 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=7.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1130784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13772.103 E(kin)=8767.173 temperature=327.640 | | Etotal =-22539.277 grad(E)=27.085 E(BOND)=3029.398 E(ANGL)=2321.583 | | E(DIHE)=3950.939 E(IMPR)=533.313 E(VDW )=1409.470 E(ELEC)=-33864.345 | | E(HARM)=0.000 E(CDIH)=17.798 E(NCS )=0.000 E(NOE )=62.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13774.706 E(kin)=8706.841 temperature=325.386 | | Etotal =-22481.547 grad(E)=27.485 E(BOND)=3009.780 E(ANGL)=2342.641 | | E(DIHE)=3941.705 E(IMPR)=520.352 E(VDW )=1344.919 E(ELEC)=-33722.028 | | E(HARM)=0.000 E(CDIH)=15.189 E(NCS )=0.000 E(NOE )=65.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.944 E(kin)=53.628 temperature=2.004 | | Etotal =62.202 grad(E)=0.259 E(BOND)=41.781 E(ANGL)=38.653 | | E(DIHE)=8.377 E(IMPR)=22.517 E(VDW )=39.737 E(ELEC)=53.806 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=2.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13539.690 E(kin)=8734.106 temperature=326.405 | | Etotal =-22273.796 grad(E)=27.692 E(BOND)=3042.333 E(ANGL)=2368.984 | | E(DIHE)=3948.915 E(IMPR)=531.005 E(VDW )=1333.163 E(ELEC)=-33580.111 | | E(HARM)=0.000 E(CDIH)=15.641 E(NCS )=0.000 E(NOE )=66.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=291.004 E(kin)=66.331 temperature=2.479 | | Etotal =243.270 grad(E)=0.292 E(BOND)=52.090 E(ANGL)=47.268 | | E(DIHE)=13.987 E(IMPR)=35.073 E(VDW )=65.104 E(ELEC)=197.220 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=6.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : -0.00067 -0.01412 0.00519 ang. mom. [amu A/ps] : 306626.58334 30540.11248-343677.53154 kin. ener. [Kcal/mol] : 0.12161 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-14384.247 E(kin)=7924.583 temperature=296.152 | | Etotal =-22308.830 grad(E)=27.199 E(BOND)=2981.627 E(ANGL)=2391.531 | | E(DIHE)=3950.939 E(IMPR)=741.582 E(VDW )=1409.470 E(ELEC)=-33864.345 | | E(HARM)=0.000 E(CDIH)=17.798 E(NCS )=0.000 E(NOE )=62.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1133614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15066.099 E(kin)=8095.167 temperature=302.527 | | Etotal =-23161.266 grad(E)=26.479 E(BOND)=2900.643 E(ANGL)=2230.873 | | E(DIHE)=3947.510 E(IMPR)=477.036 E(VDW )=1396.419 E(ELEC)=-34208.862 | | E(HARM)=0.000 E(CDIH)=21.351 E(NCS )=0.000 E(NOE )=73.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14714.468 E(kin)=8114.467 temperature=303.248 | | Etotal =-22828.935 grad(E)=26.803 E(BOND)=2927.430 E(ANGL)=2274.258 | | E(DIHE)=3955.456 E(IMPR)=524.652 E(VDW )=1380.180 E(ELEC)=-33977.264 | | E(HARM)=0.000 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=69.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=204.864 E(kin)=41.316 temperature=1.544 | | Etotal =207.159 grad(E)=0.214 E(BOND)=38.645 E(ANGL)=39.793 | | E(DIHE)=10.293 E(IMPR)=53.441 E(VDW )=23.887 E(ELEC)=127.820 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=6.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1133475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15269.209 E(kin)=8090.914 temperature=302.368 | | Etotal =-23360.122 grad(E)=26.294 E(BOND)=2846.650 E(ANGL)=2170.092 | | E(DIHE)=3987.611 E(IMPR)=476.640 E(VDW )=1426.280 E(ELEC)=-34362.484 | | E(HARM)=0.000 E(CDIH)=22.761 E(NCS )=0.000 E(NOE )=72.327 | | 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)=-15147.175 E(kin)=8052.250 temperature=300.923 | | Etotal =-23199.425 grad(E)=26.474 E(BOND)=2892.841 E(ANGL)=2189.418 | | E(DIHE)=3972.033 E(IMPR)=489.334 E(VDW )=1462.922 E(ELEC)=-34289.678 | | E(HARM)=0.000 E(CDIH)=13.499 E(NCS )=0.000 E(NOE )=70.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.463 E(kin)=37.932 temperature=1.418 | | Etotal =88.050 grad(E)=0.140 E(BOND)=50.152 E(ANGL)=32.314 | | E(DIHE)=10.022 E(IMPR)=14.950 E(VDW )=21.674 E(ELEC)=64.146 | | E(HARM)=0.000 E(CDIH)=3.814 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 100 steps ----------------------------- | E(kin)+E(total)=-14930.821 E(kin)=8083.358 temperature=302.085 | | Etotal =-23014.180 grad(E)=26.638 E(BOND)=2910.136 E(ANGL)=2231.838 | | E(DIHE)=3963.745 E(IMPR)=506.993 E(VDW )=1421.551 E(ELEC)=-34133.471 | | E(HARM)=0.000 E(CDIH)=15.146 E(NCS )=0.000 E(NOE )=69.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=265.230 E(kin)=50.405 temperature=1.884 | | Etotal =244.233 grad(E)=0.244 E(BOND)=47.994 E(ANGL)=55.797 | | E(DIHE)=13.111 E(IMPR)=43.030 E(VDW )=47.241 E(ELEC)=186.083 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=7.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1135079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15481.286 E(kin)=8103.329 temperature=302.832 | | Etotal =-23584.615 grad(E)=26.026 E(BOND)=2848.829 E(ANGL)=2134.497 | | E(DIHE)=3962.964 E(IMPR)=467.091 E(VDW )=1525.432 E(ELEC)=-34591.792 | | E(HARM)=0.000 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=57.684 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15370.171 E(kin)=8053.572 temperature=300.972 | | Etotal =-23423.743 grad(E)=26.336 E(BOND)=2870.187 E(ANGL)=2156.058 | | E(DIHE)=3970.109 E(IMPR)=470.008 E(VDW )=1564.874 E(ELEC)=-34532.852 | | E(HARM)=0.000 E(CDIH)=14.112 E(NCS )=0.000 E(NOE )=63.761 | | 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)=47.065 E(kin)=33.564 temperature=1.254 | | Etotal =62.037 grad(E)=0.145 E(BOND)=54.871 E(ANGL)=24.215 | | E(DIHE)=11.335 E(IMPR)=14.461 E(VDW )=52.327 E(ELEC)=94.241 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=6.604 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15077.271 E(kin)=8073.430 temperature=301.714 | | Etotal =-23150.701 grad(E)=26.537 E(BOND)=2896.819 E(ANGL)=2206.578 | | E(DIHE)=3965.866 E(IMPR)=494.665 E(VDW )=1469.325 E(ELEC)=-34266.598 | | E(HARM)=0.000 E(CDIH)=14.801 E(NCS )=0.000 E(NOE )=67.842 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=300.885 E(kin)=47.607 temperature=1.779 | | Etotal =279.867 grad(E)=0.259 E(BOND)=53.795 E(ANGL)=59.558 | | E(DIHE)=12.901 E(IMPR)=40.101 E(VDW )=83.458 E(ELEC)=247.973 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=7.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1137293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15530.265 E(kin)=8041.788 temperature=300.532 | | Etotal =-23572.053 grad(E)=26.239 E(BOND)=2902.987 E(ANGL)=2095.274 | | E(DIHE)=3964.442 E(IMPR)=506.267 E(VDW )=1557.957 E(ELEC)=-34670.526 | | E(HARM)=0.000 E(CDIH)=20.283 E(NCS )=0.000 E(NOE )=51.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15481.210 E(kin)=8032.589 temperature=300.188 | | Etotal =-23513.799 grad(E)=26.275 E(BOND)=2857.966 E(ANGL)=2161.567 | | E(DIHE)=3949.289 E(IMPR)=483.200 E(VDW )=1528.977 E(ELEC)=-34571.940 | | E(HARM)=0.000 E(CDIH)=14.765 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.998 E(kin)=35.065 temperature=1.310 | | Etotal =47.605 grad(E)=0.125 E(BOND)=45.723 E(ANGL)=26.408 | | E(DIHE)=7.015 E(IMPR)=11.531 E(VDW )=30.536 E(ELEC)=73.721 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=6.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15178.256 E(kin)=8063.220 temperature=301.333 | | Etotal =-23241.476 grad(E)=26.472 E(BOND)=2887.106 E(ANGL)=2195.325 | | E(DIHE)=3961.722 E(IMPR)=491.798 E(VDW )=1484.238 E(ELEC)=-34342.934 | | E(HARM)=0.000 E(CDIH)=14.792 E(NCS )=0.000 E(NOE )=66.476 | | 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 200 steps ----------------------- | E(kin)+E(total)=314.217 E(kin)=48.166 temperature=1.800 | | Etotal =289.880 grad(E)=0.259 E(BOND)=54.554 E(ANGL)=56.697 | | E(DIHE)=13.735 E(IMPR)=35.552 E(VDW )=78.258 E(ELEC)=254.869 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=8.052 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.01145 -0.01390 0.00298 ang. mom. [amu A/ps] : 17668.87787 8272.27304 244697.75709 kin. ener. [Kcal/mol] : 0.17868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-16042.035 E(kin)=7352.939 temperature=274.789 | | Etotal =-23394.974 grad(E)=26.470 E(BOND)=2859.532 E(ANGL)=2160.626 | | E(DIHE)=3964.442 E(IMPR)=661.449 E(VDW )=1557.957 E(ELEC)=-34670.526 | | E(HARM)=0.000 E(CDIH)=20.283 E(NCS )=0.000 E(NOE )=51.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1141451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16750.380 E(kin)=7379.860 temperature=275.795 | | Etotal =-24130.240 grad(E)=25.939 E(BOND)=2806.370 E(ANGL)=2046.991 | | E(DIHE)=3951.010 E(IMPR)=457.619 E(VDW )=1567.460 E(ELEC)=-35022.273 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=52.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16475.490 E(kin)=7446.732 temperature=278.294 | | Etotal =-23922.223 grad(E)=25.883 E(BOND)=2795.291 E(ANGL)=2091.094 | | E(DIHE)=3942.399 E(IMPR)=500.927 E(VDW )=1516.269 E(ELEC)=-34841.945 | | E(HARM)=0.000 E(CDIH)=16.087 E(NCS )=0.000 E(NOE )=57.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=214.173 E(kin)=56.869 temperature=2.125 | | Etotal =183.539 grad(E)=0.257 E(BOND)=48.008 E(ANGL)=40.074 | | E(DIHE)=10.254 E(IMPR)=38.741 E(VDW )=48.200 E(ELEC)=133.543 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1143086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16958.390 E(kin)=7312.411 temperature=273.274 | | Etotal =-24270.801 grad(E)=25.787 E(BOND)=2796.253 E(ANGL)=2001.574 | | E(DIHE)=3955.888 E(IMPR)=450.221 E(VDW )=1685.137 E(ELEC)=-35237.057 | | E(HARM)=0.000 E(CDIH)=17.948 E(NCS )=0.000 E(NOE )=59.235 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16840.888 E(kin)=7382.396 temperature=275.890 | | Etotal =-24223.284 grad(E)=25.577 E(BOND)=2764.983 E(ANGL)=2008.487 | | E(DIHE)=3964.891 E(IMPR)=447.449 E(VDW )=1660.654 E(ELEC)=-35147.644 | | E(HARM)=0.000 E(CDIH)=14.991 E(NCS )=0.000 E(NOE )=62.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.122 E(kin)=37.102 temperature=1.387 | | Etotal =76.761 grad(E)=0.224 E(BOND)=43.946 E(ANGL)=34.653 | | E(DIHE)=7.815 E(IMPR)=11.840 E(VDW )=37.495 E(ELEC)=81.982 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=6.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16658.189 E(kin)=7414.564 temperature=277.092 | | Etotal =-24072.753 grad(E)=25.730 E(BOND)=2780.137 E(ANGL)=2049.791 | | E(DIHE)=3953.645 E(IMPR)=474.188 E(VDW )=1588.462 E(ELEC)=-34994.794 | | E(HARM)=0.000 E(CDIH)=15.539 E(NCS )=0.000 E(NOE )=60.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=241.209 E(kin)=57.794 temperature=2.160 | | Etotal =206.031 grad(E)=0.285 E(BOND)=48.453 E(ANGL)=55.762 | | E(DIHE)=14.477 E(IMPR)=39.186 E(VDW )=84.121 E(ELEC)=188.787 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=6.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1145282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17092.928 E(kin)=7422.349 temperature=277.383 | | Etotal =-24515.277 grad(E)=25.261 E(BOND)=2756.276 E(ANGL)=1948.749 | | E(DIHE)=3949.129 E(IMPR)=454.492 E(VDW )=1702.901 E(ELEC)=-35403.164 | | E(HARM)=0.000 E(CDIH)=18.714 E(NCS )=0.000 E(NOE )=57.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16990.883 E(kin)=7377.081 temperature=275.691 | | Etotal =-24367.964 grad(E)=25.456 E(BOND)=2742.605 E(ANGL)=1991.646 | | E(DIHE)=3955.607 E(IMPR)=462.945 E(VDW )=1716.071 E(ELEC)=-35310.314 | | E(HARM)=0.000 E(CDIH)=14.664 E(NCS )=0.000 E(NOE )=58.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.339 E(kin)=35.895 temperature=1.341 | | Etotal =63.102 grad(E)=0.220 E(BOND)=38.801 E(ANGL)=30.564 | | E(DIHE)=5.674 E(IMPR)=11.171 E(VDW )=13.915 E(ELEC)=47.543 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=4.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16769.087 E(kin)=7402.070 temperature=276.625 | | Etotal =-24171.157 grad(E)=25.638 E(BOND)=2767.626 E(ANGL)=2030.409 | | E(DIHE)=3954.299 E(IMPR)=470.441 E(VDW )=1630.998 E(ELEC)=-35099.967 | | E(HARM)=0.000 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=59.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.588 E(kin)=54.483 temperature=2.036 | | Etotal =221.344 grad(E)=0.295 E(BOND)=48.785 E(ANGL)=55.997 | | E(DIHE)=12.301 E(IMPR)=33.066 E(VDW )=91.656 E(ELEC)=215.955 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=5.997 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1147525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1149448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17166.509 E(kin)=7367.141 temperature=275.319 | | Etotal =-24533.650 grad(E)=25.283 E(BOND)=2832.772 E(ANGL)=1955.494 | | E(DIHE)=3958.095 E(IMPR)=458.719 E(VDW )=1627.403 E(ELEC)=-35447.324 | | E(HARM)=0.000 E(CDIH)=16.837 E(NCS )=0.000 E(NOE )=64.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17125.513 E(kin)=7365.891 temperature=275.273 | | Etotal =-24491.403 grad(E)=25.364 E(BOND)=2738.904 E(ANGL)=1981.581 | | E(DIHE)=3959.863 E(IMPR)=464.732 E(VDW )=1715.318 E(ELEC)=-35433.594 | | E(HARM)=0.000 E(CDIH)=14.978 E(NCS )=0.000 E(NOE )=66.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.752 E(kin)=23.630 temperature=0.883 | | Etotal =30.126 grad(E)=0.119 E(BOND)=41.958 E(ANGL)=24.175 | | E(DIHE)=11.137 E(IMPR)=9.207 E(VDW )=41.854 E(ELEC)=41.162 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=3.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16858.194 E(kin)=7393.025 temperature=276.287 | | Etotal =-24251.219 grad(E)=25.570 E(BOND)=2760.446 E(ANGL)=2018.202 | | E(DIHE)=3955.690 E(IMPR)=469.013 E(VDW )=1652.078 E(ELEC)=-35183.374 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=61.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=267.815 E(kin)=51.101 temperature=1.910 | | Etotal =237.068 grad(E)=0.288 E(BOND)=48.783 E(ANGL)=54.267 | | E(DIHE)=12.260 E(IMPR)=29.109 E(VDW )=89.842 E(ELEC)=237.215 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=6.266 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : -0.00541 -0.01934 0.01396 ang. mom. [amu A/ps] :-211643.62668 -2420.90351 -93745.80112 kin. ener. [Kcal/mol] : 0.32097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-17756.006 E(kin)=6614.713 temperature=247.200 | | Etotal =-24370.719 grad(E)=25.641 E(BOND)=2793.262 E(ANGL)=2019.621 | | E(DIHE)=3958.095 E(IMPR)=597.034 E(VDW )=1627.403 E(ELEC)=-35447.324 | | E(HARM)=0.000 E(CDIH)=16.837 E(NCS )=0.000 E(NOE )=64.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1150808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18399.382 E(kin)=6774.378 temperature=253.167 | | Etotal =-25173.760 grad(E)=24.207 E(BOND)=2602.084 E(ANGL)=1868.316 | | E(DIHE)=3951.813 E(IMPR)=421.190 E(VDW )=1769.897 E(ELEC)=-35856.444 | | E(HARM)=0.000 E(CDIH)=17.344 E(NCS )=0.000 E(NOE )=52.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18160.001 E(kin)=6770.062 temperature=253.006 | | Etotal =-24930.063 grad(E)=24.697 E(BOND)=2625.287 E(ANGL)=1865.950 | | E(DIHE)=3963.087 E(IMPR)=460.783 E(VDW )=1687.378 E(ELEC)=-35607.000 | | E(HARM)=0.000 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=61.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.480 E(kin)=56.297 temperature=2.104 | | Etotal =182.819 grad(E)=0.274 E(BOND)=45.795 E(ANGL)=47.489 | | E(DIHE)=11.509 E(IMPR)=29.621 E(VDW )=44.468 E(ELEC)=142.292 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1151131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18576.357 E(kin)=6730.165 temperature=251.515 | | Etotal =-25306.521 grad(E)=24.335 E(BOND)=2633.656 E(ANGL)=1794.566 | | E(DIHE)=3974.392 E(IMPR)=408.759 E(VDW )=1747.259 E(ELEC)=-35947.960 | | E(HARM)=0.000 E(CDIH)=14.762 E(NCS )=0.000 E(NOE )=68.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18511.870 E(kin)=6711.096 temperature=250.802 | | Etotal =-25222.965 grad(E)=24.396 E(BOND)=2601.375 E(ANGL)=1830.082 | | E(DIHE)=3956.435 E(IMPR)=429.545 E(VDW )=1779.147 E(ELEC)=-35898.051 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=64.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.439 E(kin)=28.104 temperature=1.050 | | Etotal =41.682 grad(E)=0.119 E(BOND)=36.026 E(ANGL)=26.203 | | E(DIHE)=9.636 E(IMPR)=11.459 E(VDW )=26.141 E(ELEC)=46.782 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=7.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18335.935 E(kin)=6740.579 temperature=251.904 | | Etotal =-25076.514 grad(E)=24.547 E(BOND)=2613.331 E(ANGL)=1848.016 | | E(DIHE)=3959.761 E(IMPR)=445.164 E(VDW )=1733.262 E(ELEC)=-35752.526 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=62.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.297 E(kin)=53.375 temperature=1.995 | | Etotal =197.555 grad(E)=0.259 E(BOND)=42.901 E(ANGL)=42.338 | | E(DIHE)=11.122 E(IMPR)=27.355 E(VDW )=58.615 E(ELEC)=179.987 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=6.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1152114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18732.249 E(kin)=6687.710 temperature=249.928 | | Etotal =-25419.959 grad(E)=24.224 E(BOND)=2633.266 E(ANGL)=1811.283 | | E(DIHE)=3956.834 E(IMPR)=408.527 E(VDW )=1846.046 E(ELEC)=-36149.927 | | E(HARM)=0.000 E(CDIH)=15.763 E(NCS )=0.000 E(NOE )=58.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18661.133 E(kin)=6707.736 temperature=250.677 | | Etotal =-25368.870 grad(E)=24.254 E(BOND)=2596.487 E(ANGL)=1808.441 | | E(DIHE)=3962.967 E(IMPR)=417.182 E(VDW )=1802.286 E(ELEC)=-36033.435 | | E(HARM)=0.000 E(CDIH)=14.490 E(NCS )=0.000 E(NOE )=62.714 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.312 E(kin)=25.565 temperature=0.955 | | Etotal =51.572 grad(E)=0.104 E(BOND)=32.492 E(ANGL)=22.032 | | E(DIHE)=5.931 E(IMPR)=8.223 E(VDW )=54.485 E(ELEC)=99.551 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=4.693 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18444.335 E(kin)=6729.631 temperature=251.495 | | Etotal =-25173.966 grad(E)=24.449 E(BOND)=2607.716 E(ANGL)=1834.824 | | E(DIHE)=3960.830 E(IMPR)=435.837 E(VDW )=1756.270 E(ELEC)=-35846.162 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=62.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=246.032 E(kin)=48.547 temperature=1.814 | | Etotal =214.240 grad(E)=0.260 E(BOND)=40.521 E(ANGL)=41.290 | | E(DIHE)=9.822 E(IMPR)=26.371 E(VDW )=65.869 E(ELEC)=206.000 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1154462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18746.375 E(kin)=6710.254 temperature=250.771 | | Etotal =-25456.629 grad(E)=24.106 E(BOND)=2581.446 E(ANGL)=1804.030 | | E(DIHE)=3944.891 E(IMPR)=420.543 E(VDW )=1868.451 E(ELEC)=-36148.684 | | E(HARM)=0.000 E(CDIH)=14.423 E(NCS )=0.000 E(NOE )=58.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18745.270 E(kin)=6691.823 temperature=250.082 | | Etotal =-25437.093 grad(E)=24.153 E(BOND)=2582.919 E(ANGL)=1824.064 | | E(DIHE)=3952.155 E(IMPR)=421.440 E(VDW )=1805.189 E(ELEC)=-36100.622 | | E(HARM)=0.000 E(CDIH)=16.135 E(NCS )=0.000 E(NOE )=61.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.230 E(kin)=31.427 temperature=1.174 | | Etotal =32.588 grad(E)=0.101 E(BOND)=32.782 E(ANGL)=16.792 | | E(DIHE)=4.741 E(IMPR)=8.033 E(VDW )=33.995 E(ELEC)=38.725 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=3.674 | | 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)=-18519.568 E(kin)=6720.179 temperature=251.142 | | Etotal =-25239.748 grad(E)=24.375 E(BOND)=2601.517 E(ANGL)=1832.134 | | E(DIHE)=3958.661 E(IMPR)=432.237 E(VDW )=1768.500 E(ELEC)=-35909.777 | | E(HARM)=0.000 E(CDIH)=14.397 E(NCS )=0.000 E(NOE )=62.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=249.890 E(kin)=47.776 temperature=1.785 | | Etotal =218.338 grad(E)=0.264 E(BOND)=40.192 E(ANGL)=37.025 | | E(DIHE)=9.596 E(IMPR)=24.012 E(VDW )=63.180 E(ELEC)=210.577 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=5.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : -0.02516 -0.03721 -0.00932 ang. mom. [amu A/ps] : 251237.43452 67278.23841 138013.40318 kin. ener. [Kcal/mol] : 1.12867 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-19228.615 E(kin)=6071.598 temperature=226.903 | | Etotal =-25300.213 grad(E)=24.705 E(BOND)=2546.177 E(ANGL)=1862.672 | | E(DIHE)=3944.891 E(IMPR)=553.586 E(VDW )=1868.451 E(ELEC)=-36148.684 | | E(HARM)=0.000 E(CDIH)=14.423 E(NCS )=0.000 E(NOE )=58.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1157090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20014.040 E(kin)=6074.574 temperature=227.015 | | Etotal =-26088.614 grad(E)=23.628 E(BOND)=2463.521 E(ANGL)=1721.213 | | E(DIHE)=3985.562 E(IMPR)=412.083 E(VDW )=1913.723 E(ELEC)=-36647.658 | | E(HARM)=0.000 E(CDIH)=12.175 E(NCS )=0.000 E(NOE )=50.768 | | 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)=-19704.724 E(kin)=6116.599 temperature=228.585 | | Etotal =-25821.323 grad(E)=24.020 E(BOND)=2474.392 E(ANGL)=1758.468 | | E(DIHE)=3965.389 E(IMPR)=421.711 E(VDW )=1863.343 E(ELEC)=-36376.299 | | E(HARM)=0.000 E(CDIH)=12.719 E(NCS )=0.000 E(NOE )=58.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=227.751 E(kin)=57.238 temperature=2.139 | | Etotal =194.617 grad(E)=0.342 E(BOND)=52.816 E(ANGL)=52.705 | | E(DIHE)=8.111 E(IMPR)=24.553 E(VDW )=40.652 E(ELEC)=159.757 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=6.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1158695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20226.691 E(kin)=5978.219 temperature=223.414 | | Etotal =-26204.910 grad(E)=23.937 E(BOND)=2532.898 E(ANGL)=1692.347 | | E(DIHE)=3971.391 E(IMPR)=392.079 E(VDW )=1912.556 E(ELEC)=-36776.251 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=60.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20108.865 E(kin)=6046.043 temperature=225.948 | | Etotal =-26154.909 grad(E)=23.620 E(BOND)=2444.205 E(ANGL)=1711.951 | | E(DIHE)=3985.436 E(IMPR)=383.483 E(VDW )=1905.265 E(ELEC)=-36655.536 | | E(HARM)=0.000 E(CDIH)=13.490 E(NCS )=0.000 E(NOE )=56.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.607 E(kin)=44.736 temperature=1.672 | | Etotal =78.551 grad(E)=0.283 E(BOND)=36.853 E(ANGL)=33.632 | | E(DIHE)=7.431 E(IMPR)=13.166 E(VDW )=34.180 E(ELEC)=81.714 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=4.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19906.795 E(kin)=6081.321 temperature=227.267 | | Etotal =-25988.116 grad(E)=23.820 E(BOND)=2459.299 E(ANGL)=1735.210 | | E(DIHE)=3975.413 E(IMPR)=402.597 E(VDW )=1884.304 E(ELEC)=-36515.917 | | E(HARM)=0.000 E(CDIH)=13.105 E(NCS )=0.000 E(NOE )=57.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=261.810 E(kin)=62.316 temperature=2.329 | | Etotal =223.255 grad(E)=0.372 E(BOND)=47.975 E(ANGL)=49.954 | | E(DIHE)=12.687 E(IMPR)=27.449 E(VDW )=43.009 E(ELEC)=188.661 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=5.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20321.256 E(kin)=6035.862 temperature=225.568 | | Etotal =-26357.118 grad(E)=23.725 E(BOND)=2490.681 E(ANGL)=1687.069 | | E(DIHE)=3953.704 E(IMPR)=405.299 E(VDW )=2036.664 E(ELEC)=-37007.553 | | E(HARM)=0.000 E(CDIH)=16.920 E(NCS )=0.000 E(NOE )=60.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20256.878 E(kin)=6033.904 temperature=225.495 | | Etotal =-26290.781 grad(E)=23.463 E(BOND)=2428.229 E(ANGL)=1701.208 | | E(DIHE)=3957.556 E(IMPR)=390.267 E(VDW )=2002.659 E(ELEC)=-36846.957 | | E(HARM)=0.000 E(CDIH)=12.887 E(NCS )=0.000 E(NOE )=63.369 | | 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)=38.358 E(kin)=36.152 temperature=1.351 | | Etotal =57.092 grad(E)=0.203 E(BOND)=37.749 E(ANGL)=27.682 | | E(DIHE)=6.480 E(IMPR)=12.728 E(VDW )=54.513 E(ELEC)=96.390 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=3.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20023.489 E(kin)=6065.515 temperature=226.676 | | Etotal =-26089.004 grad(E)=23.701 E(BOND)=2448.942 E(ANGL)=1723.876 | | E(DIHE)=3969.461 E(IMPR)=398.487 E(VDW )=1923.756 E(ELEC)=-36626.264 | | E(HARM)=0.000 E(CDIH)=13.032 E(NCS )=0.000 E(NOE )=59.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=270.964 E(kin)=59.364 temperature=2.219 | | Etotal =233.821 grad(E)=0.366 E(BOND)=47.159 E(ANGL)=46.647 | | E(DIHE)=13.863 E(IMPR)=24.292 E(VDW )=73.052 E(ELEC)=226.226 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=5.572 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1165546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20433.700 E(kin)=6072.412 temperature=226.934 | | Etotal =-26506.112 grad(E)=23.253 E(BOND)=2452.605 E(ANGL)=1667.073 | | E(DIHE)=3953.104 E(IMPR)=390.715 E(VDW )=2086.981 E(ELEC)=-37135.038 | | E(HARM)=0.000 E(CDIH)=13.401 E(NCS )=0.000 E(NOE )=65.047 | | 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)=-20372.624 E(kin)=6034.364 temperature=225.512 | | Etotal =-26406.988 grad(E)=23.360 E(BOND)=2417.061 E(ANGL)=1675.938 | | E(DIHE)=3956.334 E(IMPR)=397.427 E(VDW )=2066.497 E(ELEC)=-36994.380 | | E(HARM)=0.000 E(CDIH)=12.873 E(NCS )=0.000 E(NOE )=61.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.973 E(kin)=30.355 temperature=1.134 | | Etotal =42.824 grad(E)=0.131 E(BOND)=36.460 E(ANGL)=24.581 | | E(DIHE)=9.422 E(IMPR)=10.384 E(VDW )=20.764 E(ELEC)=62.571 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=7.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20110.773 E(kin)=6057.728 temperature=226.385 | | Etotal =-26168.500 grad(E)=23.616 E(BOND)=2440.972 E(ANGL)=1711.891 | | E(DIHE)=3966.179 E(IMPR)=398.222 E(VDW )=1959.441 E(ELEC)=-36718.293 | | E(HARM)=0.000 E(CDIH)=12.992 E(NCS )=0.000 E(NOE )=60.095 | | 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 200 steps ----------------------- | E(kin)+E(total)=279.423 E(kin)=55.276 temperature=2.066 | | Etotal =245.807 grad(E)=0.356 E(BOND)=46.807 E(ANGL)=47.052 | | E(DIHE)=14.094 E(IMPR)=21.673 E(VDW )=89.054 E(ELEC)=254.501 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=6.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : -0.01006 -0.00060 -0.00663 ang. mom. [amu A/ps] : -13909.35384 48773.84093 558734.18758 kin. ener. [Kcal/mol] : 0.07809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-21062.580 E(kin)=5390.739 temperature=201.459 | | Etotal =-26453.319 grad(E)=23.371 E(BOND)=2419.471 E(ANGL)=1723.103 | | E(DIHE)=3953.104 E(IMPR)=420.613 E(VDW )=2086.981 E(ELEC)=-37135.038 | | E(HARM)=0.000 E(CDIH)=13.401 E(NCS )=0.000 E(NOE )=65.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1167952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21749.696 E(kin)=5370.398 temperature=200.699 | | Etotal =-27120.094 grad(E)=22.483 E(BOND)=2348.631 E(ANGL)=1577.881 | | E(DIHE)=3952.189 E(IMPR)=374.820 E(VDW )=2002.205 E(ELEC)=-37447.085 | | E(HARM)=0.000 E(CDIH)=9.632 E(NCS )=0.000 E(NOE )=61.633 | | 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)=-21461.920 E(kin)=5435.631 temperature=203.136 | | Etotal =-26897.552 grad(E)=22.634 E(BOND)=2320.050 E(ANGL)=1582.801 | | E(DIHE)=3947.323 E(IMPR)=380.505 E(VDW )=2018.495 E(ELEC)=-37224.387 | | E(HARM)=0.000 E(CDIH)=12.929 E(NCS )=0.000 E(NOE )=64.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=201.386 E(kin)=37.586 temperature=1.405 | | Etotal =179.100 grad(E)=0.246 E(BOND)=43.557 E(ANGL)=42.823 | | E(DIHE)=5.614 E(IMPR)=10.807 E(VDW )=22.622 E(ELEC)=111.056 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=5.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1168041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21869.040 E(kin)=5328.870 temperature=199.147 | | Etotal =-27197.910 grad(E)=22.278 E(BOND)=2391.273 E(ANGL)=1518.886 | | E(DIHE)=3966.991 E(IMPR)=389.910 E(VDW )=2113.823 E(ELEC)=-37649.022 | | E(HARM)=0.000 E(CDIH)=11.544 E(NCS )=0.000 E(NOE )=58.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21820.197 E(kin)=5364.665 temperature=200.484 | | Etotal =-27184.863 grad(E)=22.250 E(BOND)=2291.304 E(ANGL)=1536.856 | | E(DIHE)=3965.814 E(IMPR)=364.961 E(VDW )=2101.622 E(ELEC)=-37521.150 | | E(HARM)=0.000 E(CDIH)=11.031 E(NCS )=0.000 E(NOE )=64.699 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.299 E(kin)=32.054 temperature=1.198 | | Etotal =38.015 grad(E)=0.122 E(BOND)=39.359 E(ANGL)=21.937 | | E(DIHE)=8.232 E(IMPR)=12.538 E(VDW )=47.712 E(ELEC)=58.068 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=6.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21641.059 E(kin)=5400.148 temperature=201.810 | | Etotal =-27041.207 grad(E)=22.442 E(BOND)=2305.677 E(ANGL)=1559.828 | | E(DIHE)=3956.569 E(IMPR)=372.733 E(VDW )=2060.059 E(ELEC)=-37372.769 | | E(HARM)=0.000 E(CDIH)=11.980 E(NCS )=0.000 E(NOE )=64.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.778 E(kin)=49.791 temperature=1.861 | | Etotal =193.385 grad(E)=0.273 E(BOND)=43.929 E(ANGL)=41.052 | | E(DIHE)=11.624 E(IMPR)=14.050 E(VDW )=55.871 E(ELEC)=172.829 | | E(HARM)=0.000 E(CDIH)=2.243 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 1169651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21958.882 E(kin)=5414.051 temperature=202.330 | | Etotal =-27372.933 grad(E)=21.812 E(BOND)=2325.964 E(ANGL)=1499.665 | | E(DIHE)=3965.067 E(IMPR)=354.122 E(VDW )=2177.792 E(ELEC)=-37756.203 | | E(HARM)=0.000 E(CDIH)=7.873 E(NCS )=0.000 E(NOE )=52.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21920.077 E(kin)=5364.352 temperature=200.473 | | Etotal =-27284.429 grad(E)=22.136 E(BOND)=2292.868 E(ANGL)=1534.455 | | E(DIHE)=3969.112 E(IMPR)=358.561 E(VDW )=2166.323 E(ELEC)=-37674.669 | | E(HARM)=0.000 E(CDIH)=11.590 E(NCS )=0.000 E(NOE )=57.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.980 E(kin)=32.545 temperature=1.216 | | Etotal =40.929 grad(E)=0.151 E(BOND)=41.816 E(ANGL)=22.303 | | E(DIHE)=5.402 E(IMPR)=11.330 E(VDW )=27.033 E(ELEC)=57.664 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=4.017 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21734.065 E(kin)=5388.216 temperature=201.365 | | Etotal =-27122.281 grad(E)=22.340 E(BOND)=2301.408 E(ANGL)=1551.371 | | E(DIHE)=3960.750 E(IMPR)=368.009 E(VDW )=2095.480 E(ELEC)=-37473.402 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=62.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.779 E(kin)=47.860 temperature=1.789 | | Etotal =196.561 grad(E)=0.279 E(BOND)=43.656 E(ANGL)=37.847 | | E(DIHE)=11.609 E(IMPR)=14.799 E(VDW )=69.527 E(ELEC)=203.164 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=6.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22033.830 E(kin)=5371.734 temperature=200.749 | | Etotal =-27405.564 grad(E)=21.864 E(BOND)=2326.112 E(ANGL)=1495.578 | | E(DIHE)=3954.251 E(IMPR)=372.004 E(VDW )=2165.918 E(ELEC)=-37793.079 | | E(HARM)=0.000 E(CDIH)=12.095 E(NCS )=0.000 E(NOE )=61.557 | | 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)=-22013.216 E(kin)=5359.777 temperature=200.302 | | Etotal =-27372.993 grad(E)=22.052 E(BOND)=2279.695 E(ANGL)=1536.649 | | E(DIHE)=3959.479 E(IMPR)=365.986 E(VDW )=2169.951 E(ELEC)=-37755.024 | | E(HARM)=0.000 E(CDIH)=12.328 E(NCS )=0.000 E(NOE )=57.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.901 E(kin)=29.588 temperature=1.106 | | Etotal =34.741 grad(E)=0.221 E(BOND)=42.864 E(ANGL)=27.519 | | E(DIHE)=6.196 E(IMPR)=10.974 E(VDW )=21.482 E(ELEC)=50.163 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=3.268 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21803.853 E(kin)=5381.106 temperature=201.099 | | Etotal =-27184.959 grad(E)=22.268 E(BOND)=2295.980 E(ANGL)=1547.690 | | E(DIHE)=3960.432 E(IMPR)=367.503 E(VDW )=2114.098 E(ELEC)=-37543.807 | | E(HARM)=0.000 E(CDIH)=11.969 E(NCS )=0.000 E(NOE )=61.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=233.112 E(kin)=45.699 temperature=1.708 | | Etotal =202.644 grad(E)=0.294 E(BOND)=44.464 E(ANGL)=36.114 | | E(DIHE)=10.534 E(IMPR)=13.969 E(VDW )=69.143 E(ELEC)=215.538 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=6.180 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : -0.00057 -0.00949 0.02720 ang. mom. [amu A/ps] :-174084.22887 77135.31249 -87988.78978 kin. ener. [Kcal/mol] : 0.44532 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-22700.776 E(kin)=4671.708 temperature=174.588 | | Etotal =-27372.484 grad(E)=21.912 E(BOND)=2294.267 E(ANGL)=1547.899 | | E(DIHE)=3954.251 E(IMPR)=384.606 E(VDW )=2165.918 E(ELEC)=-37793.079 | | E(HARM)=0.000 E(CDIH)=12.095 E(NCS )=0.000 E(NOE )=61.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23295.387 E(kin)=4717.500 temperature=176.299 | | Etotal =-28012.887 grad(E)=20.867 E(BOND)=2206.894 E(ANGL)=1391.156 | | E(DIHE)=3943.171 E(IMPR)=337.963 E(VDW )=2224.758 E(ELEC)=-38183.569 | | E(HARM)=0.000 E(CDIH)=10.490 E(NCS )=0.000 E(NOE )=56.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23071.228 E(kin)=4755.764 temperature=177.729 | | Etotal =-27826.992 grad(E)=21.218 E(BOND)=2183.976 E(ANGL)=1420.593 | | E(DIHE)=3954.255 E(IMPR)=356.270 E(VDW )=2122.723 E(ELEC)=-37940.330 | | E(HARM)=0.000 E(CDIH)=11.230 E(NCS )=0.000 E(NOE )=64.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.610 E(kin)=42.892 temperature=1.603 | | Etotal =157.572 grad(E)=0.233 E(BOND)=37.866 E(ANGL)=33.631 | | E(DIHE)=7.198 E(IMPR)=13.039 E(VDW )=48.866 E(ELEC)=130.691 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=5.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1177642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23501.781 E(kin)=4649.286 temperature=173.750 | | Etotal =-28151.067 grad(E)=20.861 E(BOND)=2219.465 E(ANGL)=1389.573 | | E(DIHE)=3939.232 E(IMPR)=348.279 E(VDW )=2347.108 E(ELEC)=-38467.383 | | E(HARM)=0.000 E(CDIH)=14.081 E(NCS )=0.000 E(NOE )=58.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23404.650 E(kin)=4706.577 temperature=175.891 | | Etotal =-28111.227 grad(E)=20.861 E(BOND)=2169.092 E(ANGL)=1390.801 | | E(DIHE)=3947.862 E(IMPR)=334.294 E(VDW )=2247.494 E(ELEC)=-38270.099 | | E(HARM)=0.000 E(CDIH)=11.337 E(NCS )=0.000 E(NOE )=57.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.606 E(kin)=25.567 temperature=0.955 | | Etotal =65.781 grad(E)=0.116 E(BOND)=34.694 E(ANGL)=16.457 | | E(DIHE)=6.039 E(IMPR)=10.580 E(VDW )=33.722 E(ELEC)=76.584 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=1.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23237.939 E(kin)=4731.170 temperature=176.810 | | Etotal =-27969.110 grad(E)=21.039 E(BOND)=2176.534 E(ANGL)=1405.697 | | E(DIHE)=3951.059 E(IMPR)=345.282 E(VDW )=2185.109 E(ELEC)=-38105.215 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=61.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=218.044 E(kin)=43.029 temperature=1.608 | | Etotal =186.482 grad(E)=0.257 E(BOND)=37.069 E(ANGL)=30.378 | | E(DIHE)=7.373 E(IMPR)=16.177 E(VDW )=75.196 E(ELEC)=196.620 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=5.259 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23606.437 E(kin)=4702.050 temperature=175.722 | | Etotal =-28308.487 grad(E)=20.620 E(BOND)=2179.483 E(ANGL)=1358.703 | | E(DIHE)=3939.221 E(IMPR)=341.043 E(VDW )=2396.447 E(ELEC)=-38591.706 | | E(HARM)=0.000 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=61.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23557.889 E(kin)=4696.825 temperature=175.526 | | Etotal =-28254.714 grad(E)=20.710 E(BOND)=2160.403 E(ANGL)=1359.852 | | E(DIHE)=3943.668 E(IMPR)=335.736 E(VDW )=2422.918 E(ELEC)=-38544.465 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=56.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.939 E(kin)=19.586 temperature=0.732 | | Etotal =41.058 grad(E)=0.087 E(BOND)=36.154 E(ANGL)=23.798 | | E(DIHE)=5.148 E(IMPR)=9.538 E(VDW )=34.672 E(ELEC)=51.525 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23344.589 E(kin)=4719.722 temperature=176.382 | | Etotal =-28064.311 grad(E)=20.929 E(BOND)=2171.157 E(ANGL)=1390.415 | | E(DIHE)=3948.595 E(IMPR)=342.100 E(VDW )=2264.378 E(ELEC)=-38251.632 | | E(HARM)=0.000 E(CDIH)=11.156 E(NCS )=0.000 E(NOE )=59.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=234.469 E(kin)=40.303 temperature=1.506 | | Etotal =204.627 grad(E)=0.266 E(BOND)=37.545 E(ANGL)=35.652 | | E(DIHE)=7.564 E(IMPR)=15.002 E(VDW )=129.374 E(ELEC)=263.692 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=5.634 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1182614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23608.170 E(kin)=4684.098 temperature=175.051 | | Etotal =-28292.268 grad(E)=20.651 E(BOND)=2160.740 E(ANGL)=1404.595 | | E(DIHE)=3951.514 E(IMPR)=346.962 E(VDW )=2357.695 E(ELEC)=-38577.569 | | E(HARM)=0.000 E(CDIH)=9.283 E(NCS )=0.000 E(NOE )=54.513 | | 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)=-23625.677 E(kin)=4682.416 temperature=174.988 | | Etotal =-28308.093 grad(E)=20.639 E(BOND)=2149.607 E(ANGL)=1354.609 | | E(DIHE)=3945.969 E(IMPR)=339.742 E(VDW )=2430.813 E(ELEC)=-38598.383 | | E(HARM)=0.000 E(CDIH)=10.599 E(NCS )=0.000 E(NOE )=58.951 | | 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)=11.202 E(kin)=25.534 temperature=0.954 | | Etotal =25.663 grad(E)=0.107 E(BOND)=43.076 E(ANGL)=25.698 | | E(DIHE)=4.326 E(IMPR)=9.227 E(VDW )=35.325 E(ELEC)=51.136 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=3.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23414.861 E(kin)=4710.396 temperature=176.033 | | Etotal =-28125.256 grad(E)=20.857 E(BOND)=2165.770 E(ANGL)=1381.464 | | E(DIHE)=3947.939 E(IMPR)=341.510 E(VDW )=2305.987 E(ELEC)=-38338.319 | | E(HARM)=0.000 E(CDIH)=11.017 E(NCS )=0.000 E(NOE )=59.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=236.807 E(kin)=40.524 temperature=1.514 | | Etotal =206.668 grad(E)=0.268 E(BOND)=40.102 E(ANGL)=36.862 | | E(DIHE)=6.991 E(IMPR)=13.824 E(VDW )=134.384 E(ELEC)=274.497 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=5.156 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : -0.00444 0.00107 0.00425 ang. mom. [amu A/ps] : 66286.91028 -7102.51829 89549.19275 kin. ener. [Kcal/mol] : 0.02089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-24253.846 E(kin)=3985.607 temperature=148.947 | | Etotal =-28239.452 grad(E)=20.815 E(BOND)=2145.239 E(ANGL)=1457.523 | | E(DIHE)=3951.514 E(IMPR)=362.349 E(VDW )=2357.695 E(ELEC)=-38577.569 | | E(HARM)=0.000 E(CDIH)=9.283 E(NCS )=0.000 E(NOE )=54.513 | | 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 1186536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24999.742 E(kin)=4028.838 temperature=150.563 | | Etotal =-29028.580 grad(E)=19.461 E(BOND)=2037.131 E(ANGL)=1228.239 | | E(DIHE)=3935.194 E(IMPR)=320.794 E(VDW )=2465.895 E(ELEC)=-39075.071 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=52.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24690.005 E(kin)=4105.477 temperature=153.427 | | Etotal =-28795.482 grad(E)=19.676 E(BOND)=2031.677 E(ANGL)=1281.899 | | E(DIHE)=3945.156 E(IMPR)=320.286 E(VDW )=2389.092 E(ELEC)=-38828.767 | | E(HARM)=0.000 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=56.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=232.956 E(kin)=42.152 temperature=1.575 | | Etotal =207.184 grad(E)=0.328 E(BOND)=46.153 E(ANGL)=51.385 | | E(DIHE)=4.909 E(IMPR)=15.701 E(VDW )=34.675 E(ELEC)=157.016 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=5.110 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1186110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25069.705 E(kin)=4042.083 temperature=151.058 | | Etotal =-29111.788 grad(E)=18.999 E(BOND)=2029.963 E(ANGL)=1205.102 | | E(DIHE)=3935.640 E(IMPR)=310.431 E(VDW )=2545.812 E(ELEC)=-39203.273 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=54.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25063.670 E(kin)=4021.451 temperature=150.287 | | Etotal =-29085.121 grad(E)=19.252 E(BOND)=2004.578 E(ANGL)=1225.824 | | E(DIHE)=3939.971 E(IMPR)=309.941 E(VDW )=2547.292 E(ELEC)=-39176.592 | | E(HARM)=0.000 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=52.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.708 E(kin)=27.128 temperature=1.014 | | Etotal =27.923 grad(E)=0.223 E(BOND)=38.644 E(ANGL)=27.073 | | E(DIHE)=5.697 E(IMPR)=8.191 E(VDW )=41.002 E(ELEC)=65.408 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=4.284 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-24876.838 E(kin)=4063.464 temperature=151.857 | | Etotal =-28940.302 grad(E)=19.464 E(BOND)=2018.127 E(ANGL)=1253.861 | | E(DIHE)=3942.563 E(IMPR)=315.114 E(VDW )=2468.192 E(ELEC)=-39002.680 | | E(HARM)=0.000 E(CDIH)=10.424 E(NCS )=0.000 E(NOE )=54.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=249.510 E(kin)=54.968 temperature=2.054 | | Etotal =206.943 grad(E)=0.351 E(BOND)=44.669 E(ANGL)=49.727 | | E(DIHE)=5.916 E(IMPR)=13.548 E(VDW )=87.742 E(ELEC)=211.451 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25108.434 E(kin)=4035.463 temperature=150.810 | | Etotal =-29143.897 grad(E)=18.964 E(BOND)=2028.520 E(ANGL)=1202.634 | | E(DIHE)=3928.209 E(IMPR)=303.953 E(VDW )=2450.105 E(ELEC)=-39126.881 | | E(HARM)=0.000 E(CDIH)=13.698 E(NCS )=0.000 E(NOE )=55.865 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-25092.554 E(kin)=4018.169 temperature=150.164 | | Etotal =-29110.723 grad(E)=19.208 E(BOND)=1997.464 E(ANGL)=1231.588 | | E(DIHE)=3931.793 E(IMPR)=303.642 E(VDW )=2479.475 E(ELEC)=-39122.255 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=57.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.170 E(kin)=20.674 temperature=0.773 | | Etotal =24.251 grad(E)=0.186 E(BOND)=36.133 E(ANGL)=20.687 | | E(DIHE)=6.817 E(IMPR)=7.097 E(VDW )=32.140 E(ELEC)=44.329 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=2.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24948.743 E(kin)=4048.366 temperature=151.293 | | Etotal =-28997.109 grad(E)=19.378 E(BOND)=2011.240 E(ANGL)=1246.437 | | E(DIHE)=3938.973 E(IMPR)=311.290 E(VDW )=2471.953 E(ELEC)=-39042.538 | | E(HARM)=0.000 E(CDIH)=10.184 E(NCS )=0.000 E(NOE )=55.352 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.820 E(kin)=51.114 temperature=1.910 | | Etotal =187.617 grad(E)=0.329 E(BOND)=43.131 E(ANGL)=43.605 | | E(DIHE)=8.037 E(IMPR)=12.977 E(VDW )=74.196 E(ELEC)=183.412 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=4.711 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1188545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25061.266 E(kin)=4011.023 temperature=149.897 | | Etotal =-29072.288 grad(E)=19.009 E(BOND)=2044.444 E(ANGL)=1233.070 | | E(DIHE)=3961.500 E(IMPR)=315.456 E(VDW )=2481.176 E(ELEC)=-39170.105 | | E(HARM)=0.000 E(CDIH)=9.067 E(NCS )=0.000 E(NOE )=53.104 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-25066.900 E(kin)=4007.585 temperature=149.769 | | Etotal =-29074.486 grad(E)=19.231 E(BOND)=1994.686 E(ANGL)=1233.704 | | E(DIHE)=3945.915 E(IMPR)=312.205 E(VDW )=2443.472 E(ELEC)=-39072.899 | | E(HARM)=0.000 E(CDIH)=10.076 E(NCS )=0.000 E(NOE )=58.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.072 E(kin)=23.590 temperature=0.882 | | Etotal =25.279 grad(E)=0.158 E(BOND)=33.203 E(ANGL)=23.319 | | E(DIHE)=9.501 E(IMPR)=7.289 E(VDW )=30.628 E(ELEC)=38.379 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=3.397 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24978.283 E(kin)=4038.171 temperature=150.912 | | Etotal =-29016.453 grad(E)=19.342 E(BOND)=2007.101 E(ANGL)=1243.254 | | E(DIHE)=3940.709 E(IMPR)=311.519 E(VDW )=2464.833 E(ELEC)=-39050.129 | | E(HARM)=0.000 E(CDIH)=10.157 E(NCS )=0.000 E(NOE )=56.103 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.024 E(kin)=49.096 temperature=1.835 | | Etotal =166.381 grad(E)=0.303 E(BOND)=41.499 E(ANGL)=39.905 | | E(DIHE)=8.947 E(IMPR)=11.821 E(VDW )=67.196 E(ELEC)=160.534 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=4.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : -0.01227 0.00924 0.01916 ang. mom. [amu A/ps] : -41169.84721 -97407.83669 14242.23071 kin. ener. [Kcal/mol] : 0.32346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-25671.784 E(kin)=3346.482 temperature=125.062 | | Etotal =-29018.267 grad(E)=19.183 E(BOND)=2044.444 E(ANGL)=1278.773 | | E(DIHE)=3961.500 E(IMPR)=323.775 E(VDW )=2481.176 E(ELEC)=-39170.105 | | E(HARM)=0.000 E(CDIH)=9.067 E(NCS )=0.000 E(NOE )=53.104 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1190005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26395.546 E(kin)=3417.124 temperature=127.702 | | Etotal =-29812.670 grad(E)=17.618 E(BOND)=1888.305 E(ANGL)=1084.204 | | E(DIHE)=3921.741 E(IMPR)=273.099 E(VDW )=2461.281 E(ELEC)=-39506.924 | | E(HARM)=0.000 E(CDIH)=11.799 E(NCS )=0.000 E(NOE )=53.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26120.137 E(kin)=3434.395 temperature=128.348 | | Etotal =-29554.532 grad(E)=18.058 E(BOND)=1877.034 E(ANGL)=1129.077 | | E(DIHE)=3940.058 E(IMPR)=287.961 E(VDW )=2403.803 E(ELEC)=-39260.920 | | E(HARM)=0.000 E(CDIH)=10.124 E(NCS )=0.000 E(NOE )=58.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=221.586 E(kin)=46.640 temperature=1.743 | | Etotal =187.314 grad(E)=0.333 E(BOND)=41.696 E(ANGL)=40.877 | | E(DIHE)=11.839 E(IMPR)=8.429 E(VDW )=39.924 E(ELEC)=106.885 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=3.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1191465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26587.119 E(kin)=3373.235 temperature=126.062 | | Etotal =-29960.353 grad(E)=17.338 E(BOND)=1911.349 E(ANGL)=1056.862 | | E(DIHE)=3929.081 E(IMPR)=276.811 E(VDW )=2685.894 E(ELEC)=-39883.239 | | E(HARM)=0.000 E(CDIH)=11.887 E(NCS )=0.000 E(NOE )=51.002 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26504.201 E(kin)=3366.711 temperature=125.818 | | Etotal =-29870.912 grad(E)=17.558 E(BOND)=1852.783 E(ANGL)=1079.668 | | E(DIHE)=3929.314 E(IMPR)=272.606 E(VDW )=2617.815 E(ELEC)=-39686.067 | | E(HARM)=0.000 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=53.500 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.863 E(kin)=16.837 temperature=0.629 | | Etotal =45.952 grad(E)=0.165 E(BOND)=34.275 E(ANGL)=18.850 | | E(DIHE)=4.082 E(IMPR)=5.843 E(VDW )=72.595 E(ELEC)=116.631 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=3.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26312.169 E(kin)=3400.553 temperature=127.083 | | Etotal =-29712.722 grad(E)=17.808 E(BOND)=1864.908 E(ANGL)=1104.372 | | E(DIHE)=3934.686 E(IMPR)=280.283 E(VDW )=2510.809 E(ELEC)=-39473.493 | | E(HARM)=0.000 E(CDIH)=9.796 E(NCS )=0.000 E(NOE )=55.916 | | 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 100 steps ----------------------- | E(kin)+E(total)=249.956 E(kin)=48.731 temperature=1.821 | | Etotal =208.862 grad(E)=0.362 E(BOND)=40.046 E(ANGL)=40.292 | | E(DIHE)=10.357 E(IMPR)=10.561 E(VDW )=121.993 E(ELEC)=240.210 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=4.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1193038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26654.411 E(kin)=3339.416 temperature=124.798 | | Etotal =-29993.827 grad(E)=17.279 E(BOND)=1855.361 E(ANGL)=1044.539 | | E(DIHE)=3937.852 E(IMPR)=279.299 E(VDW )=2700.213 E(ELEC)=-39876.618 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=60.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26631.789 E(kin)=3352.168 temperature=125.275 | | Etotal =-29983.957 grad(E)=17.393 E(BOND)=1836.106 E(ANGL)=1063.764 | | E(DIHE)=3936.489 E(IMPR)=273.923 E(VDW )=2686.133 E(ELEC)=-39843.063 | | E(HARM)=0.000 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=53.418 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.455 E(kin)=16.370 temperature=0.612 | | Etotal =21.074 grad(E)=0.135 E(BOND)=38.626 E(ANGL)=16.841 | | E(DIHE)=3.658 E(IMPR)=6.084 E(VDW )=12.587 E(ELEC)=39.591 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26418.709 E(kin)=3384.425 temperature=126.480 | | Etotal =-29803.134 grad(E)=17.670 E(BOND)=1855.308 E(ANGL)=1090.836 | | E(DIHE)=3935.287 E(IMPR)=278.163 E(VDW )=2569.250 E(ELEC)=-39596.683 | | E(HARM)=0.000 E(CDIH)=9.622 E(NCS )=0.000 E(NOE )=55.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=253.929 E(kin)=46.826 temperature=1.750 | | Etotal =213.492 grad(E)=0.363 E(BOND)=41.842 E(ANGL)=39.285 | | E(DIHE)=8.758 E(IMPR)=9.782 E(VDW )=129.634 E(ELEC)=263.327 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=4.394 | | 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 1195606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26627.614 E(kin)=3319.666 temperature=124.060 | | Etotal =-29947.280 grad(E)=17.482 E(BOND)=1850.336 E(ANGL)=1085.589 | | E(DIHE)=3937.460 E(IMPR)=285.928 E(VDW )=2601.814 E(ELEC)=-39776.507 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=62.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26632.910 E(kin)=3341.622 temperature=124.881 | | Etotal =-29974.532 grad(E)=17.385 E(BOND)=1836.740 E(ANGL)=1066.842 | | E(DIHE)=3932.877 E(IMPR)=279.159 E(VDW )=2660.758 E(ELEC)=-39816.287 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=57.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.979 E(kin)=17.614 temperature=0.658 | | Etotal =18.140 grad(E)=0.112 E(BOND)=34.829 E(ANGL)=14.490 | | E(DIHE)=5.676 E(IMPR)=7.987 E(VDW )=28.441 E(ELEC)=39.332 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=4.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26472.259 E(kin)=3373.724 temperature=126.080 | | Etotal =-29845.983 grad(E)=17.599 E(BOND)=1850.666 E(ANGL)=1084.838 | | E(DIHE)=3934.685 E(IMPR)=278.412 E(VDW )=2592.127 E(ELEC)=-39651.584 | | E(HARM)=0.000 E(CDIH)=9.084 E(NCS )=0.000 E(NOE )=55.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=238.721 E(kin)=45.449 temperature=1.698 | | Etotal =199.435 grad(E)=0.342 E(BOND)=41.000 E(ANGL)=36.303 | | E(DIHE)=8.165 E(IMPR)=9.375 E(VDW )=119.900 E(ELEC)=247.861 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=4.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.00999 0.00108 -0.02908 ang. mom. [amu A/ps] : -35341.14878 180496.50708 73629.92179 kin. ener. [Kcal/mol] : 0.50766 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-27225.827 E(kin)=2683.438 temperature=100.283 | | Etotal =-29909.265 grad(E)=17.607 E(BOND)=1850.336 E(ANGL)=1123.603 | | E(DIHE)=3937.460 E(IMPR)=285.928 E(VDW )=2601.814 E(ELEC)=-39776.507 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=62.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1197823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27947.926 E(kin)=2683.529 temperature=100.287 | | Etotal =-30631.455 grad(E)=15.856 E(BOND)=1721.781 E(ANGL)=918.715 | | E(DIHE)=3925.951 E(IMPR)=258.264 E(VDW )=2696.944 E(ELEC)=-40212.371 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=54.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27677.809 E(kin)=2763.452 temperature=103.274 | | Etotal =-30441.261 grad(E)=16.211 E(BOND)=1718.407 E(ANGL)=975.632 | | E(DIHE)=3926.669 E(IMPR)=265.196 E(VDW )=2597.834 E(ELEC)=-39985.530 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=53.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.599 E(kin)=49.351 temperature=1.844 | | Etotal =194.555 grad(E)=0.406 E(BOND)=42.309 E(ANGL)=47.248 | | E(DIHE)=4.796 E(IMPR)=7.728 E(VDW )=42.764 E(ELEC)=155.245 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=5.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1198036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28104.801 E(kin)=2689.845 temperature=100.523 | | Etotal =-30794.646 grad(E)=15.501 E(BOND)=1734.502 E(ANGL)=899.688 | | E(DIHE)=3930.087 E(IMPR)=248.801 E(VDW )=2796.941 E(ELEC)=-40462.423 | | E(HARM)=0.000 E(CDIH)=8.965 E(NCS )=0.000 E(NOE )=48.793 | | 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)=-28030.642 E(kin)=2694.581 temperature=100.700 | | Etotal =-30725.223 grad(E)=15.722 E(BOND)=1699.498 E(ANGL)=930.406 | | E(DIHE)=3928.305 E(IMPR)=250.312 E(VDW )=2761.857 E(ELEC)=-40352.686 | | E(HARM)=0.000 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=48.657 | | 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)=51.608 E(kin)=16.628 temperature=0.621 | | Etotal =52.855 grad(E)=0.206 E(BOND)=37.178 E(ANGL)=19.279 | | E(DIHE)=2.403 E(IMPR)=5.122 E(VDW )=31.995 E(ELEC)=88.510 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=3.194 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27854.226 E(kin)=2729.017 temperature=101.987 | | Etotal =-30583.242 grad(E)=15.967 E(BOND)=1708.952 E(ANGL)=953.019 | | E(DIHE)=3927.487 E(IMPR)=257.754 E(VDW )=2679.845 E(ELEC)=-40169.108 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=51.092 | | 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 100 steps ----------------------- | E(kin)+E(total)=242.512 E(kin)=50.416 temperature=1.884 | | Etotal =201.200 grad(E)=0.404 E(BOND)=40.933 E(ANGL)=42.584 | | E(DIHE)=3.880 E(IMPR)=9.918 E(VDW )=90.289 E(ELEC)=222.864 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=5.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1199631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28087.886 E(kin)=2695.952 temperature=100.751 | | Etotal =-30783.838 grad(E)=15.562 E(BOND)=1735.000 E(ANGL)=902.119 | | E(DIHE)=3933.401 E(IMPR)=254.227 E(VDW )=2788.092 E(ELEC)=-40454.922 | | E(HARM)=0.000 E(CDIH)=9.850 E(NCS )=0.000 E(NOE )=48.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28110.392 E(kin)=2674.015 temperature=99.931 | | Etotal =-30784.406 grad(E)=15.610 E(BOND)=1691.530 E(ANGL)=919.347 | | E(DIHE)=3930.901 E(IMPR)=244.556 E(VDW )=2782.431 E(ELEC)=-40413.743 | | E(HARM)=0.000 E(CDIH)=7.301 E(NCS )=0.000 E(NOE )=53.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.279 E(kin)=13.500 temperature=0.505 | | Etotal =19.031 grad(E)=0.114 E(BOND)=37.704 E(ANGL)=20.757 | | E(DIHE)=4.834 E(IMPR)=7.524 E(VDW )=18.781 E(ELEC)=39.181 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=3.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27939.614 E(kin)=2710.683 temperature=101.302 | | Etotal =-30650.297 grad(E)=15.848 E(BOND)=1703.145 E(ANGL)=941.795 | | E(DIHE)=3928.625 E(IMPR)=253.354 E(VDW )=2714.041 E(ELEC)=-40250.653 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=51.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=232.036 E(kin)=49.270 temperature=1.841 | | Etotal =190.002 grad(E)=0.376 E(BOND)=40.722 E(ANGL)=40.056 | | E(DIHE)=4.519 E(IMPR)=11.097 E(VDW )=88.831 E(ELEC)=216.617 | | E(HARM)=0.000 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=4.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1201101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28102.525 E(kin)=2664.703 temperature=99.583 | | Etotal =-30767.228 grad(E)=15.691 E(BOND)=1714.202 E(ANGL)=959.480 | | E(DIHE)=3940.383 E(IMPR)=246.230 E(VDW )=2736.430 E(ELEC)=-40430.823 | | E(HARM)=0.000 E(CDIH)=10.318 E(NCS )=0.000 E(NOE )=56.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28097.204 E(kin)=2677.100 temperature=100.047 | | Etotal =-30774.304 grad(E)=15.639 E(BOND)=1692.547 E(ANGL)=929.053 | | E(DIHE)=3935.127 E(IMPR)=247.209 E(VDW )=2758.150 E(ELEC)=-40397.338 | | E(HARM)=0.000 E(CDIH)=8.447 E(NCS )=0.000 E(NOE )=52.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.574 E(kin)=16.132 temperature=0.603 | | Etotal =17.836 grad(E)=0.106 E(BOND)=33.529 E(ANGL)=16.951 | | E(DIHE)=3.918 E(IMPR)=6.972 E(VDW )=20.181 E(ELEC)=37.812 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=2.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27979.012 E(kin)=2702.287 temperature=100.988 | | Etotal =-30681.299 grad(E)=15.796 E(BOND)=1700.495 E(ANGL)=938.609 | | E(DIHE)=3930.250 E(IMPR)=251.818 E(VDW )=2725.068 E(ELEC)=-40287.324 | | E(HARM)=0.000 E(CDIH)=7.796 E(NCS )=0.000 E(NOE )=51.989 | | 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 200 steps ----------------------- | E(kin)+E(total)=212.285 E(kin)=45.795 temperature=1.711 | | Etotal =173.316 grad(E)=0.342 E(BOND)=39.317 E(ANGL)=36.134 | | E(DIHE)=5.204 E(IMPR)=10.564 E(VDW )=79.905 E(ELEC)=198.958 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=4.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : -0.00541 -0.00437 -0.00063 ang. mom. [amu A/ps] : -35403.50346 -54716.70147-190051.07398 kin. ener. [Kcal/mol] : 0.02612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-28756.898 E(kin)=2010.330 temperature=75.129 | | Etotal =-30767.228 grad(E)=15.691 E(BOND)=1714.202 E(ANGL)=959.480 | | E(DIHE)=3940.383 E(IMPR)=246.230 E(VDW )=2736.430 E(ELEC)=-40430.823 | | E(HARM)=0.000 E(CDIH)=10.318 E(NCS )=0.000 E(NOE )=56.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29457.972 E(kin)=2053.200 temperature=76.731 | | Etotal =-31511.173 grad(E)=13.800 E(BOND)=1583.372 E(ANGL)=781.527 | | E(DIHE)=3924.321 E(IMPR)=225.464 E(VDW )=2799.716 E(ELEC)=-40884.218 | | E(HARM)=0.000 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=51.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29184.229 E(kin)=2092.990 temperature=78.218 | | Etotal =-31277.219 grad(E)=14.210 E(BOND)=1570.711 E(ANGL)=833.554 | | E(DIHE)=3926.452 E(IMPR)=225.554 E(VDW )=2727.595 E(ELEC)=-40621.808 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=52.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=213.904 E(kin)=41.459 temperature=1.549 | | Etotal =183.259 grad(E)=0.394 E(BOND)=38.211 E(ANGL)=33.716 | | E(DIHE)=7.674 E(IMPR)=5.232 E(VDW )=33.096 E(ELEC)=145.672 | | E(HARM)=0.000 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=1.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29567.179 E(kin)=2005.200 temperature=74.937 | | Etotal =-31572.379 grad(E)=13.731 E(BOND)=1576.516 E(ANGL)=772.092 | | E(DIHE)=3925.634 E(IMPR)=213.157 E(VDW )=2986.342 E(ELEC)=-41102.786 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=47.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29530.216 E(kin)=2018.932 temperature=75.450 | | Etotal =-31549.148 grad(E)=13.641 E(BOND)=1544.199 E(ANGL)=789.217 | | E(DIHE)=3922.366 E(IMPR)=211.013 E(VDW )=2911.549 E(ELEC)=-40986.511 | | E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=51.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.292 E(kin)=15.202 temperature=0.568 | | Etotal =26.269 grad(E)=0.105 E(BOND)=36.995 E(ANGL)=15.738 | | E(DIHE)=2.630 E(IMPR)=6.370 E(VDW )=55.938 E(ELEC)=78.560 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=3.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29357.222 E(kin)=2055.961 temperature=76.834 | | Etotal =-31413.183 grad(E)=13.926 E(BOND)=1557.455 E(ANGL)=811.385 | | E(DIHE)=3924.409 E(IMPR)=218.284 E(VDW )=2819.572 E(ELEC)=-40804.159 | | E(HARM)=0.000 E(CDIH)=7.814 E(NCS )=0.000 E(NOE )=52.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=230.661 E(kin)=48.437 temperature=1.810 | | Etotal =188.742 grad(E)=0.405 E(BOND)=39.875 E(ANGL)=34.405 | | E(DIHE)=6.089 E(IMPR)=9.319 E(VDW )=102.820 E(ELEC)=216.675 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=2.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1204330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29592.916 E(kin)=2023.968 temperature=75.638 | | Etotal =-31616.884 grad(E)=13.419 E(BOND)=1534.033 E(ANGL)=778.328 | | E(DIHE)=3922.572 E(IMPR)=218.898 E(VDW )=2904.805 E(ELEC)=-41030.600 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=48.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29590.325 E(kin)=2010.079 temperature=75.119 | | Etotal =-31600.404 grad(E)=13.544 E(BOND)=1538.701 E(ANGL)=784.825 | | E(DIHE)=3921.149 E(IMPR)=213.652 E(VDW )=2966.432 E(ELEC)=-41082.830 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=50.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.523 E(kin)=15.585 temperature=0.582 | | Etotal =13.836 grad(E)=0.070 E(BOND)=33.874 E(ANGL)=16.726 | | E(DIHE)=3.218 E(IMPR)=5.204 E(VDW )=28.648 E(ELEC)=48.124 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=3.187 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-29434.923 E(kin)=2040.667 temperature=76.262 | | Etotal =-31475.590 grad(E)=13.798 E(BOND)=1551.204 E(ANGL)=802.532 | | E(DIHE)=3923.322 E(IMPR)=216.740 E(VDW )=2868.525 E(ELEC)=-40897.050 | | E(HARM)=0.000 E(CDIH)=7.749 E(NCS )=0.000 E(NOE )=51.387 | | 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 150 steps ----------------------- | E(kin)+E(total)=218.090 E(kin)=45.966 temperature=1.718 | | Etotal =177.770 grad(E)=0.379 E(BOND)=38.996 E(ANGL)=32.236 | | E(DIHE)=5.526 E(IMPR)=8.467 E(VDW )=110.065 E(ELEC)=222.099 | | E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=3.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1205842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29539.001 E(kin)=1993.341 temperature=74.494 | | Etotal =-31532.342 grad(E)=13.660 E(BOND)=1577.217 E(ANGL)=810.237 | | E(DIHE)=3919.038 E(IMPR)=222.633 E(VDW )=2840.552 E(ELEC)=-40963.001 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=55.698 | | 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)=-29566.776 E(kin)=1999.736 temperature=74.733 | | Etotal =-31566.513 grad(E)=13.593 E(BOND)=1536.765 E(ANGL)=796.600 | | E(DIHE)=3917.282 E(IMPR)=220.676 E(VDW )=2878.568 E(ELEC)=-40975.344 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=51.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.190 E(kin)=10.840 temperature=0.405 | | Etotal =19.844 grad(E)=0.066 E(BOND)=34.618 E(ANGL)=14.524 | | E(DIHE)=2.631 E(IMPR)=4.336 E(VDW )=38.146 E(ELEC)=59.630 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=6.570 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-29467.886 E(kin)=2030.434 temperature=75.880 | | Etotal =-31498.321 grad(E)=13.747 E(BOND)=1547.594 E(ANGL)=801.049 | | E(DIHE)=3921.812 E(IMPR)=217.724 E(VDW )=2871.036 E(ELEC)=-40916.623 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=51.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.500 E(kin)=43.911 temperature=1.641 | | Etotal =159.217 grad(E)=0.341 E(BOND)=38.460 E(ANGL)=28.960 | | E(DIHE)=5.610 E(IMPR)=7.834 E(VDW )=97.306 E(ELEC)=197.571 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=4.289 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.01839 -0.01346 0.00555 ang. mom. [amu A/ps] : -51446.60345 135041.77407-101376.33132 kin. ener. [Kcal/mol] : 0.29515 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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)=-30168.102 E(kin)=1364.240 temperature=50.983 | | Etotal =-31532.342 grad(E)=13.660 E(BOND)=1577.217 E(ANGL)=810.237 | | E(DIHE)=3919.038 E(IMPR)=222.633 E(VDW )=2840.552 E(ELEC)=-40963.001 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=55.698 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1206680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30919.858 E(kin)=1365.393 temperature=51.026 | | Etotal =-32285.250 grad(E)=11.227 E(BOND)=1430.050 E(ANGL)=649.577 | | E(DIHE)=3915.187 E(IMPR)=184.434 E(VDW )=2942.917 E(ELEC)=-41463.300 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=49.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30643.593 E(kin)=1429.184 temperature=53.410 | | Etotal =-32072.776 grad(E)=11.760 E(BOND)=1411.852 E(ANGL)=694.539 | | E(DIHE)=3911.427 E(IMPR)=195.914 E(VDW )=2840.135 E(ELEC)=-41183.527 | | E(HARM)=0.000 E(CDIH)=6.949 E(NCS )=0.000 E(NOE )=49.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=226.376 E(kin)=50.473 temperature=1.886 | | Etotal =186.114 grad(E)=0.524 E(BOND)=40.091 E(ANGL)=36.839 | | E(DIHE)=3.253 E(IMPR)=7.560 E(VDW )=60.905 E(ELEC)=176.647 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=3.034 | | 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 1207357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31020.575 E(kin)=1345.364 temperature=50.278 | | Etotal =-32365.939 grad(E)=10.921 E(BOND)=1430.291 E(ANGL)=633.874 | | E(DIHE)=3918.067 E(IMPR)=185.756 E(VDW )=3099.353 E(ELEC)=-41687.280 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=45.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30979.254 E(kin)=1349.395 temperature=50.429 | | Etotal =-32328.649 grad(E)=11.106 E(BOND)=1389.221 E(ANGL)=650.036 | | E(DIHE)=3915.452 E(IMPR)=183.220 E(VDW )=3051.422 E(ELEC)=-41572.090 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=46.626 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.557 E(kin)=16.829 temperature=0.629 | | Etotal =29.553 grad(E)=0.221 E(BOND)=32.886 E(ANGL)=12.382 | | E(DIHE)=2.457 E(IMPR)=4.074 E(VDW )=46.370 E(ELEC)=76.871 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=1.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30811.423 E(kin)=1389.289 temperature=51.920 | | Etotal =-32200.713 grad(E)=11.433 E(BOND)=1400.537 E(ANGL)=672.287 | | E(DIHE)=3913.440 E(IMPR)=189.567 E(VDW )=2945.778 E(ELEC)=-41377.808 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=48.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=232.744 E(kin)=54.835 temperature=2.049 | | Etotal =184.726 grad(E)=0.518 E(BOND)=38.372 E(ANGL)=35.360 | | E(DIHE)=3.515 E(IMPR)=8.784 E(VDW )=118.702 E(ELEC)=237.280 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=2.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31033.201 E(kin)=1360.267 temperature=50.835 | | Etotal =-32393.468 grad(E)=10.889 E(BOND)=1394.280 E(ANGL)=625.919 | | E(DIHE)=3922.068 E(IMPR)=179.800 E(VDW )=2956.899 E(ELEC)=-41530.323 | | E(HARM)=0.000 E(CDIH)=8.287 E(NCS )=0.000 E(NOE )=49.602 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31028.026 E(kin)=1339.925 temperature=50.075 | | Etotal =-32367.952 grad(E)=11.011 E(BOND)=1381.317 E(ANGL)=648.787 | | E(DIHE)=3919.992 E(IMPR)=179.569 E(VDW )=3033.930 E(ELEC)=-41586.199 | | E(HARM)=0.000 E(CDIH)=7.346 E(NCS )=0.000 E(NOE )=47.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.122 E(kin)=12.189 temperature=0.456 | | Etotal =12.494 grad(E)=0.161 E(BOND)=26.788 E(ANGL)=11.679 | | E(DIHE)=3.070 E(IMPR)=3.098 E(VDW )=39.440 E(ELEC)=45.209 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-30883.624 E(kin)=1372.835 temperature=51.305 | | Etotal =-32256.459 grad(E)=11.292 E(BOND)=1394.130 E(ANGL)=664.454 | | E(DIHE)=3915.624 E(IMPR)=186.234 E(VDW )=2975.162 E(ELEC)=-41447.272 | | E(HARM)=0.000 E(CDIH)=7.253 E(NCS )=0.000 E(NOE )=47.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=215.737 E(kin)=50.947 temperature=1.904 | | Etotal =170.342 grad(E)=0.477 E(BOND)=36.096 E(ANGL)=31.650 | | E(DIHE)=4.574 E(IMPR)=8.766 E(VDW )=107.883 E(ELEC)=218.784 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=2.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1210194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30985.594 E(kin)=1333.043 temperature=49.818 | | Etotal =-32318.637 grad(E)=11.249 E(BOND)=1393.539 E(ANGL)=663.133 | | E(DIHE)=3921.636 E(IMPR)=182.374 E(VDW )=2909.166 E(ELEC)=-41443.637 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=47.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31016.747 E(kin)=1331.894 temperature=49.775 | | Etotal =-32348.641 grad(E)=11.028 E(BOND)=1375.566 E(ANGL)=654.277 | | E(DIHE)=3919.210 E(IMPR)=183.568 E(VDW )=2912.527 E(ELEC)=-41447.967 | | E(HARM)=0.000 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=47.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.302 E(kin)=10.088 temperature=0.377 | | Etotal =20.467 grad(E)=0.135 E(BOND)=27.166 E(ANGL)=12.173 | | E(DIHE)=3.121 E(IMPR)=2.969 E(VDW )=17.135 E(ELEC)=37.487 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=1.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30916.905 E(kin)=1362.600 temperature=50.922 | | Etotal =-32279.505 grad(E)=11.226 E(BOND)=1389.489 E(ANGL)=661.910 | | E(DIHE)=3916.520 E(IMPR)=185.568 E(VDW )=2959.503 E(ELEC)=-41447.446 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=47.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.694 E(kin)=47.817 temperature=1.787 | | Etotal =153.168 grad(E)=0.434 E(BOND)=35.018 E(ANGL)=28.421 | | E(DIHE)=4.532 E(IMPR)=7.821 E(VDW )=97.663 E(ELEC)=190.397 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=2.301 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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 8977 SELRPN: 1413 atoms have been selected out of 8977 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 8977 SELRPN: 1413 atoms have been selected out of 8977 SELRPN: 1413 atoms have been selected out of 8977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 SELRPN: 8977 atoms have been selected out of 8977 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 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 SELRPN: 15 atoms have been selected out of 8977 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 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 SELRPN: 6 atoms have been selected out of 8977 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 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 SELRPN: 12 atoms have been selected out of 8977 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 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 SELRPN: 8 atoms have been selected out of 8977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 161 atoms have been selected out of 8977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 SELRPN: 173 atoms have been selected out of 8977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8977 atoms have been selected out of 8977 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= 26931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.00148 0.00387 0.00007 ang. mom. [amu A/ps] : 16940.99276 -18641.67359-139687.96565 kin. ener. [Kcal/mol] : 0.00919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-31646.419 E(kin)=672.217 temperature=25.122 | | Etotal =-32318.637 grad(E)=11.249 E(BOND)=1393.539 E(ANGL)=663.133 | | E(DIHE)=3921.636 E(IMPR)=182.374 E(VDW )=2909.166 E(ELEC)=-41443.637 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=47.167 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32364.449 E(kin)=700.298 temperature=26.171 | | Etotal =-33064.748 grad(E)=7.845 E(BOND)=1247.193 E(ANGL)=514.870 | | E(DIHE)=3908.175 E(IMPR)=152.710 E(VDW )=3011.588 E(ELEC)=-41954.740 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=48.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32101.708 E(kin)=756.707 temperature=28.279 | | Etotal =-32858.415 grad(E)=8.520 E(BOND)=1247.972 E(ANGL)=545.251 | | E(DIHE)=3912.204 E(IMPR)=161.379 E(VDW )=2913.565 E(ELEC)=-41691.768 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=46.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.116 E(kin)=48.962 temperature=1.830 | | Etotal =182.353 grad(E)=0.736 E(BOND)=30.877 E(ANGL)=30.545 | | E(DIHE)=5.504 E(IMPR)=5.180 E(VDW )=40.132 E(ELEC)=158.184 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=1.394 | | 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 1212266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32450.014 E(kin)=678.115 temperature=25.342 | | Etotal =-33128.129 grad(E)=7.387 E(BOND)=1260.271 E(ANGL)=498.345 | | E(DIHE)=3908.735 E(IMPR)=153.584 E(VDW )=3211.396 E(ELEC)=-42212.039 | | E(HARM)=0.000 E(CDIH)=7.329 E(NCS )=0.000 E(NOE )=44.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32420.012 E(kin)=678.559 temperature=25.359 | | Etotal =-33098.570 grad(E)=7.678 E(BOND)=1226.922 E(ANGL)=508.914 | | E(DIHE)=3908.306 E(IMPR)=153.020 E(VDW )=3122.027 E(ELEC)=-42070.562 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=46.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.584 E(kin)=14.527 temperature=0.543 | | Etotal =21.009 grad(E)=0.285 E(BOND)=20.501 E(ANGL)=10.698 | | E(DIHE)=2.008 E(IMPR)=2.240 E(VDW )=53.695 E(ELEC)=70.903 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=1.505 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-32260.860 E(kin)=717.633 temperature=26.819 | | Etotal =-32978.493 grad(E)=8.099 E(BOND)=1237.447 E(ANGL)=527.083 | | E(DIHE)=3910.255 E(IMPR)=157.200 E(VDW )=3017.796 E(ELEC)=-41881.165 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=46.538 | | 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 100 steps ----------------------- | E(kin)+E(total)=223.085 E(kin)=53.207 temperature=1.988 | | Etotal =176.821 grad(E)=0.699 E(BOND)=28.242 E(ANGL)=29.220 | | E(DIHE)=4.579 E(IMPR)=5.779 E(VDW )=114.503 E(ELEC)=225.601 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=1.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1213761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32454.013 E(kin)=683.703 temperature=25.551 | | Etotal =-33137.715 grad(E)=7.400 E(BOND)=1242.821 E(ANGL)=496.589 | | E(DIHE)=3902.031 E(IMPR)=149.631 E(VDW )=3128.325 E(ELEC)=-42109.590 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=46.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32456.466 E(kin)=669.696 temperature=25.027 | | Etotal =-33126.162 grad(E)=7.584 E(BOND)=1228.033 E(ANGL)=506.101 | | E(DIHE)=3907.120 E(IMPR)=151.285 E(VDW )=3185.942 E(ELEC)=-42156.305 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=44.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.938 E(kin)=9.763 temperature=0.365 | | Etotal =9.751 grad(E)=0.172 E(BOND)=18.841 E(ANGL)=7.096 | | E(DIHE)=1.861 E(IMPR)=1.935 E(VDW )=30.792 E(ELEC)=40.709 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=2.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32326.062 E(kin)=701.654 temperature=26.222 | | Etotal =-33027.716 grad(E)=7.927 E(BOND)=1234.309 E(ANGL)=520.089 | | E(DIHE)=3909.210 E(IMPR)=155.228 E(VDW )=3073.845 E(ELEC)=-41972.878 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=45.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.165 E(kin)=49.292 temperature=1.842 | | Etotal =160.379 grad(E)=0.628 E(BOND)=25.880 E(ANGL)=26.150 | | E(DIHE)=4.161 E(IMPR)=5.593 E(VDW )=123.853 E(ELEC)=226.508 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1215585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32414.664 E(kin)=659.411 temperature=24.643 | | Etotal =-33074.074 grad(E)=7.833 E(BOND)=1247.550 E(ANGL)=514.724 | | E(DIHE)=3906.648 E(IMPR)=158.494 E(VDW )=3072.994 E(ELEC)=-42025.741 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=46.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32440.168 E(kin)=663.869 temperature=24.810 | | Etotal =-33104.037 grad(E)=7.637 E(BOND)=1224.469 E(ANGL)=508.704 | | E(DIHE)=3903.401 E(IMPR)=153.129 E(VDW )=3084.962 E(ELEC)=-42030.075 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=45.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.526 E(kin)=5.882 temperature=0.220 | | Etotal =15.540 grad(E)=0.106 E(BOND)=18.729 E(ANGL)=5.756 | | E(DIHE)=1.895 E(IMPR)=3.018 E(VDW )=24.694 E(ELEC)=37.180 | | E(HARM)=0.000 E(CDIH)=0.507 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32354.588 E(kin)=692.208 temperature=25.869 | | Etotal =-33046.796 grad(E)=7.854 E(BOND)=1231.849 E(ANGL)=517.242 | | E(DIHE)=3907.758 E(IMPR)=154.703 E(VDW )=3076.624 E(ELEC)=-41987.177 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=45.721 | | 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 200 steps ----------------------- | E(kin)+E(total)=183.693 E(kin)=45.811 temperature=1.712 | | Etotal =142.981 grad(E)=0.561 E(BOND)=24.661 E(ANGL)=23.355 | | E(DIHE)=4.496 E(IMPR)=5.154 E(VDW )=108.075 E(ELEC)=198.591 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=1.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.56007 -0.17936 -10.83794 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= 26931 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-33074.074 grad(E)=7.833 E(BOND)=1247.550 E(ANGL)=514.724 | | E(DIHE)=3906.648 E(IMPR)=158.494 E(VDW )=3072.994 E(ELEC)=-42025.741 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=46.082 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-33081.829 grad(E)=7.676 E(BOND)=1243.936 E(ANGL)=511.409 | | E(DIHE)=3906.602 E(IMPR)=157.868 E(VDW )=3072.874 E(ELEC)=-42025.751 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=46.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-33144.533 grad(E)=6.320 E(BOND)=1214.038 E(ANGL)=484.996 | | E(DIHE)=3906.216 E(IMPR)=153.158 E(VDW )=3071.852 E(ELEC)=-42025.843 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=45.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-33268.943 grad(E)=4.387 E(BOND)=1138.595 E(ANGL)=442.135 | | E(DIHE)=3905.082 E(IMPR)=152.320 E(VDW )=3068.495 E(ELEC)=-42026.280 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=45.628 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-33300.815 grad(E)=6.489 E(BOND)=1100.755 E(ANGL)=433.292 | | E(DIHE)=3904.858 E(IMPR)=169.400 E(VDW )=3063.578 E(ELEC)=-42022.813 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=45.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-33310.282 grad(E)=4.155 E(BOND)=1109.605 E(ANGL)=435.217 | | E(DIHE)=3904.889 E(IMPR)=148.561 E(VDW )=3065.093 E(ELEC)=-42023.934 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=45.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-33358.953 grad(E)=2.267 E(BOND)=1085.907 E(ANGL)=422.123 | | E(DIHE)=3904.171 E(IMPR)=139.395 E(VDW )=3060.251 E(ELEC)=-42020.571 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=44.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-33364.232 grad(E)=2.701 E(BOND)=1082.685 E(ANGL)=419.493 | | E(DIHE)=3903.907 E(IMPR)=140.890 E(VDW )=3058.222 E(ELEC)=-42019.048 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=44.613 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-33381.114 grad(E)=3.369 E(BOND)=1075.012 E(ANGL)=414.693 | | E(DIHE)=3903.487 E(IMPR)=142.324 E(VDW )=3053.902 E(ELEC)=-42019.621 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=44.128 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-33382.329 grad(E)=2.618 E(BOND)=1075.950 E(ANGL)=415.231 | | E(DIHE)=3903.554 E(IMPR)=138.499 E(VDW )=3054.763 E(ELEC)=-42019.502 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=44.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-33403.552 grad(E)=2.269 E(BOND)=1068.708 E(ANGL)=411.295 | | E(DIHE)=3903.669 E(IMPR)=136.010 E(VDW )=3050.646 E(ELEC)=-42022.672 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=43.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-33404.947 grad(E)=2.892 E(BOND)=1067.701 E(ANGL)=410.762 | | E(DIHE)=3903.733 E(IMPR)=138.509 E(VDW )=3049.354 E(ELEC)=-42023.716 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=43.587 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-33430.220 grad(E)=2.417 E(BOND)=1063.681 E(ANGL)=407.379 | | E(DIHE)=3903.728 E(IMPR)=133.976 E(VDW )=3044.003 E(ELEC)=-42031.023 | | E(HARM)=0.000 E(CDIH)=5.117 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-33430.571 grad(E)=2.711 E(BOND)=1063.872 E(ANGL)=407.366 | | E(DIHE)=3903.742 E(IMPR)=135.126 E(VDW )=3043.353 E(ELEC)=-42031.986 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=42.838 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-33448.098 grad(E)=3.011 E(BOND)=1062.974 E(ANGL)=405.024 | | E(DIHE)=3903.485 E(IMPR)=138.221 E(VDW )=3038.072 E(ELEC)=-42043.134 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=42.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-33449.004 grad(E)=2.416 E(BOND)=1062.392 E(ANGL)=404.984 | | E(DIHE)=3903.516 E(IMPR)=134.922 E(VDW )=3038.955 E(ELEC)=-42041.122 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=42.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-33470.721 grad(E)=1.742 E(BOND)=1062.050 E(ANGL)=401.833 | | E(DIHE)=3903.341 E(IMPR)=131.831 E(VDW )=3035.154 E(ELEC)=-42051.927 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=41.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-33477.369 grad(E)=2.499 E(BOND)=1066.310 E(ANGL)=401.488 | | E(DIHE)=3903.279 E(IMPR)=134.709 E(VDW )=3032.070 E(ELEC)=-42062.001 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=41.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-33506.288 grad(E)=2.666 E(BOND)=1071.677 E(ANGL)=398.274 | | E(DIHE)=3903.328 E(IMPR)=136.258 E(VDW )=3026.512 E(ELEC)=-42088.574 | | E(HARM)=0.000 E(CDIH)=5.230 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-33506.300 grad(E)=2.721 E(BOND)=1071.955 E(ANGL)=398.336 | | E(DIHE)=3903.332 E(IMPR)=136.546 E(VDW )=3026.421 E(ELEC)=-42089.125 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=40.996 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-33512.753 grad(E)=4.944 E(BOND)=1082.748 E(ANGL)=398.463 | | E(DIHE)=3903.368 E(IMPR)=151.452 E(VDW )=3023.714 E(ELEC)=-42118.367 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=40.556 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-33522.591 grad(E)=2.517 E(BOND)=1075.696 E(ANGL)=397.265 | | E(DIHE)=3903.321 E(IMPR)=136.169 E(VDW )=3024.572 E(ELEC)=-42105.607 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=40.731 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-33539.443 grad(E)=1.579 E(BOND)=1078.322 E(ANGL)=395.328 | | E(DIHE)=3903.543 E(IMPR)=133.303 E(VDW )=3023.679 E(ELEC)=-42119.348 | | E(HARM)=0.000 E(CDIH)=5.148 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-33540.211 grad(E)=1.881 E(BOND)=1080.168 E(ANGL)=395.339 | | E(DIHE)=3903.618 E(IMPR)=134.363 E(VDW )=3023.559 E(ELEC)=-42122.965 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=40.551 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-33549.471 grad(E)=1.862 E(BOND)=1081.154 E(ANGL)=394.255 | | E(DIHE)=3903.988 E(IMPR)=132.658 E(VDW )=3023.395 E(ELEC)=-42130.576 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=40.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-33549.504 grad(E)=1.755 E(BOND)=1080.990 E(ANGL)=394.251 | | E(DIHE)=3903.965 E(IMPR)=132.392 E(VDW )=3023.394 E(ELEC)=-42130.152 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=40.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-33559.654 grad(E)=1.450 E(BOND)=1079.439 E(ANGL)=392.570 | | E(DIHE)=3903.531 E(IMPR)=131.167 E(VDW )=3023.433 E(ELEC)=-42135.491 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=40.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-33560.359 grad(E)=1.850 E(BOND)=1079.552 E(ANGL)=392.380 | | E(DIHE)=3903.397 E(IMPR)=132.369 E(VDW )=3023.512 E(ELEC)=-42137.312 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=40.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-33573.728 grad(E)=1.682 E(BOND)=1075.922 E(ANGL)=390.993 | | E(DIHE)=3902.965 E(IMPR)=131.157 E(VDW )=3024.382 E(ELEC)=-42145.150 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=40.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-33574.486 grad(E)=2.117 E(BOND)=1075.605 E(ANGL)=391.122 | | E(DIHE)=3902.852 E(IMPR)=132.585 E(VDW )=3024.756 E(ELEC)=-42147.507 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=40.782 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-33584.182 grad(E)=2.420 E(BOND)=1072.234 E(ANGL)=391.594 | | E(DIHE)=3903.464 E(IMPR)=133.274 E(VDW )=3027.209 E(ELEC)=-42158.400 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=41.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-33585.240 grad(E)=1.771 E(BOND)=1072.405 E(ANGL)=391.089 | | E(DIHE)=3903.302 E(IMPR)=130.895 E(VDW )=3026.532 E(ELEC)=-42155.804 | | E(HARM)=0.000 E(CDIH)=5.374 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-33595.131 grad(E)=1.078 E(BOND)=1069.400 E(ANGL)=390.280 | | E(DIHE)=3903.522 E(IMPR)=128.898 E(VDW )=3028.049 E(ELEC)=-42161.764 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=41.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-33596.206 grad(E)=1.346 E(BOND)=1069.136 E(ANGL)=390.496 | | E(DIHE)=3903.643 E(IMPR)=129.565 E(VDW )=3028.841 E(ELEC)=-42164.474 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=41.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-33604.321 grad(E)=1.202 E(BOND)=1066.676 E(ANGL)=389.043 | | E(DIHE)=3903.355 E(IMPR)=128.883 E(VDW )=3030.119 E(ELEC)=-42169.126 | | E(HARM)=0.000 E(CDIH)=5.350 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-33605.028 grad(E)=1.590 E(BOND)=1066.418 E(ANGL)=388.934 | | E(DIHE)=3903.257 E(IMPR)=129.794 E(VDW )=3030.688 E(ELEC)=-42170.954 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=41.447 | | E(COUP)=0.000 E(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 =-33610.996 grad(E)=2.416 E(BOND)=1065.687 E(ANGL)=387.390 | | E(DIHE)=3902.946 E(IMPR)=132.514 E(VDW )=3032.806 E(ELEC)=-42179.532 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=41.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-33611.694 grad(E)=1.784 E(BOND)=1065.555 E(ANGL)=387.546 | | E(DIHE)=3903.013 E(IMPR)=130.291 E(VDW )=3032.244 E(ELEC)=-42177.442 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=41.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-33621.258 grad(E)=1.185 E(BOND)=1065.587 E(ANGL)=386.446 | | E(DIHE)=3902.713 E(IMPR)=128.726 E(VDW )=3034.028 E(ELEC)=-42186.076 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=41.908 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-33623.484 grad(E)=1.584 E(BOND)=1067.136 E(ANGL)=386.615 | | E(DIHE)=3902.516 E(IMPR)=129.759 E(VDW )=3035.603 E(ELEC)=-42192.674 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=42.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-33630.580 grad(E)=2.147 E(BOND)=1070.559 E(ANGL)=385.993 | | E(DIHE)=3902.588 E(IMPR)=131.696 E(VDW )=3039.039 E(ELEC)=-42208.170 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=42.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-33631.002 grad(E)=1.709 E(BOND)=1069.581 E(ANGL)=385.913 | | E(DIHE)=3902.564 E(IMPR)=130.147 E(VDW )=3038.333 E(ELEC)=-42205.210 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=42.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-33639.262 grad(E)=1.325 E(BOND)=1073.160 E(ANGL)=385.228 | | E(DIHE)=3902.481 E(IMPR)=128.911 E(VDW )=3041.558 E(ELEC)=-42218.428 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=42.591 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-33639.344 grad(E)=1.458 E(BOND)=1073.772 E(ANGL)=385.285 | | E(DIHE)=3902.476 E(IMPR)=129.207 E(VDW )=3041.939 E(ELEC)=-42219.878 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=42.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-33645.893 grad(E)=1.422 E(BOND)=1075.523 E(ANGL)=384.368 | | E(DIHE)=3901.671 E(IMPR)=128.956 E(VDW )=3044.749 E(ELEC)=-42229.166 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=42.765 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-33645.934 grad(E)=1.538 E(BOND)=1075.778 E(ANGL)=384.355 | | E(DIHE)=3901.605 E(IMPR)=129.258 E(VDW )=3045.003 E(ELEC)=-42229.958 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=42.778 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-33652.511 grad(E)=1.266 E(BOND)=1077.162 E(ANGL)=383.478 | | E(DIHE)=3900.803 E(IMPR)=128.060 E(VDW )=3048.396 E(ELEC)=-42238.734 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=42.910 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-33652.511 grad(E)=1.263 E(BOND)=1077.155 E(ANGL)=383.478 | | E(DIHE)=3900.805 E(IMPR)=128.054 E(VDW )=3048.387 E(ELEC)=-42238.713 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=42.910 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-33658.332 grad(E)=0.882 E(BOND)=1076.853 E(ANGL)=382.700 | | E(DIHE)=3900.681 E(IMPR)=126.977 E(VDW )=3050.886 E(ELEC)=-42244.731 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=42.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-33658.965 grad(E)=1.148 E(BOND)=1077.286 E(ANGL)=382.707 | | E(DIHE)=3900.646 E(IMPR)=127.462 E(VDW )=3052.083 E(ELEC)=-42247.464 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=43.017 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-33664.536 grad(E)=1.337 E(BOND)=1076.521 E(ANGL)=382.844 | | E(DIHE)=3900.847 E(IMPR)=127.799 E(VDW )=3055.018 E(ELEC)=-42255.863 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=43.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-33664.547 grad(E)=1.398 E(BOND)=1076.544 E(ANGL)=382.890 | | E(DIHE)=3900.858 E(IMPR)=127.953 E(VDW )=3055.161 E(ELEC)=-42256.253 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=43.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-33669.238 grad(E)=1.550 E(BOND)=1075.391 E(ANGL)=383.648 | | E(DIHE)=3900.687 E(IMPR)=128.806 E(VDW )=3058.261 E(ELEC)=-42264.322 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=43.143 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-33669.360 grad(E)=1.323 E(BOND)=1075.414 E(ANGL)=383.456 | | E(DIHE)=3900.707 E(IMPR)=128.171 E(VDW )=3057.816 E(ELEC)=-42263.213 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=43.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-33674.904 grad(E)=0.927 E(BOND)=1073.183 E(ANGL)=383.385 | | E(DIHE)=3900.173 E(IMPR)=127.712 E(VDW )=3060.407 E(ELEC)=-42268.084 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=43.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-33675.402 grad(E)=1.186 E(BOND)=1072.772 E(ANGL)=383.674 | | E(DIHE)=3899.971 E(IMPR)=128.353 E(VDW )=3061.504 E(ELEC)=-42270.036 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=43.146 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-33678.593 grad(E)=1.613 E(BOND)=1070.070 E(ANGL)=383.320 | | E(DIHE)=3899.553 E(IMPR)=129.961 E(VDW )=3064.741 E(ELEC)=-42274.502 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=43.122 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-33679.018 grad(E)=1.162 E(BOND)=1070.539 E(ANGL)=383.265 | | E(DIHE)=3899.654 E(IMPR)=128.715 E(VDW )=3063.890 E(ELEC)=-42273.364 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=43.127 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-33682.823 grad(E)=0.895 E(BOND)=1069.076 E(ANGL)=382.942 | | E(DIHE)=3899.747 E(IMPR)=128.015 E(VDW )=3066.347 E(ELEC)=-42277.115 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=43.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-33682.858 grad(E)=0.982 E(BOND)=1069.018 E(ANGL)=382.969 | | E(DIHE)=3899.759 E(IMPR)=128.133 E(VDW )=3066.613 E(ELEC)=-42277.508 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=43.082 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-33686.219 grad(E)=0.898 E(BOND)=1069.351 E(ANGL)=382.743 | | E(DIHE)=3899.858 E(IMPR)=127.787 E(VDW )=3068.631 E(ELEC)=-42282.638 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=43.015 | | E(COUP)=0.000 E(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 =-33686.403 grad(E)=1.126 E(BOND)=1069.630 E(ANGL)=382.785 | | E(DIHE)=3899.893 E(IMPR)=128.175 E(VDW )=3069.245 E(ELEC)=-42284.152 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=42.996 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-33690.324 grad(E)=0.959 E(BOND)=1071.385 E(ANGL)=382.705 | | E(DIHE)=3899.499 E(IMPR)=128.225 E(VDW )=3071.879 E(ELEC)=-42291.956 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=42.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-33690.369 grad(E)=1.065 E(BOND)=1071.691 E(ANGL)=382.761 | | E(DIHE)=3899.454 E(IMPR)=128.471 E(VDW )=3072.203 E(ELEC)=-42292.884 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=42.871 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-33694.833 grad(E)=0.849 E(BOND)=1072.923 E(ANGL)=382.356 | | E(DIHE)=3899.460 E(IMPR)=127.674 E(VDW )=3074.784 E(ELEC)=-42299.861 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=42.749 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-33695.155 grad(E)=1.084 E(BOND)=1073.683 E(ANGL)=382.422 | | E(DIHE)=3899.474 E(IMPR)=128.032 E(VDW )=3075.728 E(ELEC)=-42302.297 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=42.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-33697.359 grad(E)=1.816 E(BOND)=1075.273 E(ANGL)=381.856 | | E(DIHE)=3899.552 E(IMPR)=129.181 E(VDW )=3079.670 E(ELEC)=-42310.577 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=42.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-33698.264 grad(E)=1.117 E(BOND)=1074.410 E(ANGL)=381.838 | | E(DIHE)=3899.517 E(IMPR)=127.693 E(VDW )=3078.250 E(ELEC)=-42307.681 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=42.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-33701.583 grad(E)=0.855 E(BOND)=1075.350 E(ANGL)=381.068 | | E(DIHE)=3899.346 E(IMPR)=127.277 E(VDW )=3080.892 E(ELEC)=-42313.144 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=42.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-33701.598 grad(E)=0.913 E(BOND)=1075.470 E(ANGL)=381.046 | | E(DIHE)=3899.335 E(IMPR)=127.377 E(VDW )=3081.090 E(ELEC)=-42313.539 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=42.561 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-33704.647 grad(E)=0.771 E(BOND)=1076.274 E(ANGL)=380.538 | | E(DIHE)=3899.404 E(IMPR)=127.019 E(VDW )=3082.997 E(ELEC)=-42318.460 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=42.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-33705.135 grad(E)=1.100 E(BOND)=1077.108 E(ANGL)=380.463 | | E(DIHE)=3899.455 E(IMPR)=127.455 E(VDW )=3084.162 E(ELEC)=-42321.361 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=42.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-33707.440 grad(E)=1.313 E(BOND)=1078.827 E(ANGL)=380.815 | | E(DIHE)=3899.620 E(IMPR)=127.664 E(VDW )=3087.388 E(ELEC)=-42329.364 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=42.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-33707.758 grad(E)=0.932 E(BOND)=1078.236 E(ANGL)=380.620 | | E(DIHE)=3899.573 E(IMPR)=126.981 E(VDW )=3086.534 E(ELEC)=-42327.301 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=42.411 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-33710.539 grad(E)=0.640 E(BOND)=1077.785 E(ANGL)=380.502 | | E(DIHE)=3899.497 E(IMPR)=126.527 E(VDW )=3088.385 E(ELEC)=-42330.787 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=42.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-33711.349 grad(E)=0.881 E(BOND)=1077.930 E(ANGL)=380.759 | | E(DIHE)=3899.445 E(IMPR)=126.787 E(VDW )=3090.115 E(ELEC)=-42333.933 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=42.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-33713.522 grad(E)=1.284 E(BOND)=1076.384 E(ANGL)=379.845 | | E(DIHE)=3899.361 E(IMPR)=127.614 E(VDW )=3093.640 E(ELEC)=-42337.822 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=42.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-33713.774 grad(E)=0.947 E(BOND)=1076.626 E(ANGL)=379.977 | | E(DIHE)=3899.378 E(IMPR)=126.884 E(VDW )=3092.763 E(ELEC)=-42336.876 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=42.310 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-33716.742 grad(E)=0.678 E(BOND)=1075.164 E(ANGL)=379.070 | | E(DIHE)=3899.229 E(IMPR)=126.560 E(VDW )=3095.702 E(ELEC)=-42339.878 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=42.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-33716.898 grad(E)=0.830 E(BOND)=1074.949 E(ANGL)=378.940 | | E(DIHE)=3899.191 E(IMPR)=126.787 E(VDW )=3096.570 E(ELEC)=-42340.738 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=42.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-33719.252 grad(E)=0.975 E(BOND)=1074.379 E(ANGL)=378.730 | | E(DIHE)=3898.933 E(IMPR)=127.075 E(VDW )=3099.833 E(ELEC)=-42345.581 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=42.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-33719.253 grad(E)=0.957 E(BOND)=1074.381 E(ANGL)=378.728 | | E(DIHE)=3898.937 E(IMPR)=127.043 E(VDW )=3099.771 E(ELEC)=-42345.491 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=42.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-33721.338 grad(E)=0.860 E(BOND)=1074.495 E(ANGL)=379.326 | | E(DIHE)=3898.589 E(IMPR)=126.955 E(VDW )=3103.170 E(ELEC)=-42351.250 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=42.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-33721.366 grad(E)=0.765 E(BOND)=1074.434 E(ANGL)=379.229 | | E(DIHE)=3898.623 E(IMPR)=126.817 E(VDW )=3102.816 E(ELEC)=-42350.659 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=42.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-33723.337 grad(E)=0.566 E(BOND)=1074.207 E(ANGL)=379.307 | | E(DIHE)=3898.539 E(IMPR)=126.562 E(VDW )=3104.882 E(ELEC)=-42354.125 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=42.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-33723.858 grad(E)=0.821 E(BOND)=1074.327 E(ANGL)=379.565 | | E(DIHE)=3898.479 E(IMPR)=126.924 E(VDW )=3106.651 E(ELEC)=-42357.038 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=42.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-33725.689 grad(E)=1.187 E(BOND)=1074.378 E(ANGL)=378.967 | | E(DIHE)=3898.498 E(IMPR)=127.646 E(VDW )=3110.637 E(ELEC)=-42362.977 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=42.252 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-33725.827 grad(E)=0.922 E(BOND)=1074.272 E(ANGL)=379.031 | | E(DIHE)=3898.492 E(IMPR)=127.149 E(VDW )=3109.790 E(ELEC)=-42361.734 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=42.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-33728.121 grad(E)=0.666 E(BOND)=1074.592 E(ANGL)=378.456 | | E(DIHE)=3898.545 E(IMPR)=126.797 E(VDW )=3112.977 E(ELEC)=-42366.680 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=42.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-33728.185 grad(E)=0.776 E(BOND)=1074.743 E(ANGL)=378.399 | | E(DIHE)=3898.558 E(IMPR)=126.953 E(VDW )=3113.616 E(ELEC)=-42367.653 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=42.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-33730.445 grad(E)=0.564 E(BOND)=1075.596 E(ANGL)=378.236 | | E(DIHE)=3898.670 E(IMPR)=126.469 E(VDW )=3116.401 E(ELEC)=-42373.061 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=42.234 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-33730.770 grad(E)=0.763 E(BOND)=1076.326 E(ANGL)=378.314 | | E(DIHE)=3898.739 E(IMPR)=126.632 E(VDW )=3117.957 E(ELEC)=-42376.025 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=42.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-33732.520 grad(E)=1.088 E(BOND)=1078.202 E(ANGL)=379.127 | | E(DIHE)=3898.451 E(IMPR)=127.090 E(VDW )=3122.392 E(ELEC)=-42385.034 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=42.196 | | E(COUP)=0.000 E(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 =-33732.694 grad(E)=0.818 E(BOND)=1077.654 E(ANGL)=378.862 | | E(DIHE)=3898.514 E(IMPR)=126.622 E(VDW )=3121.354 E(ELEC)=-42382.956 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=42.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-33734.840 grad(E)=0.650 E(BOND)=1078.655 E(ANGL)=379.480 | | E(DIHE)=3898.434 E(IMPR)=126.033 E(VDW )=3124.775 E(ELEC)=-42389.419 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=42.190 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-33734.868 grad(E)=0.727 E(BOND)=1078.851 E(ANGL)=379.601 | | E(DIHE)=3898.425 E(IMPR)=126.085 E(VDW )=3125.225 E(ELEC)=-42390.257 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=42.189 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-33736.656 grad(E)=0.828 E(BOND)=1078.789 E(ANGL)=379.017 | | E(DIHE)=3898.459 E(IMPR)=126.136 E(VDW )=3128.168 E(ELEC)=-42394.451 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=42.191 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-33736.658 grad(E)=0.862 E(BOND)=1078.802 E(ANGL)=379.002 | | E(DIHE)=3898.461 E(IMPR)=126.182 E(VDW )=3128.293 E(ELEC)=-42394.627 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=42.191 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-33738.503 grad(E)=0.714 E(BOND)=1078.504 E(ANGL)=378.223 | | E(DIHE)=3898.333 E(IMPR)=126.219 E(VDW )=3131.320 E(ELEC)=-42398.385 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=42.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-33738.505 grad(E)=0.736 E(BOND)=1078.506 E(ANGL)=378.206 | | E(DIHE)=3898.330 E(IMPR)=126.255 E(VDW )=3131.416 E(ELEC)=-42398.504 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=42.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-33740.404 grad(E)=0.557 E(BOND)=1078.027 E(ANGL)=377.883 | | E(DIHE)=3898.238 E(IMPR)=126.168 E(VDW )=3133.746 E(ELEC)=-42401.725 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=42.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-33740.787 grad(E)=0.793 E(BOND)=1077.955 E(ANGL)=377.816 | | E(DIHE)=3898.183 E(IMPR)=126.572 E(VDW )=3135.392 E(ELEC)=-42403.957 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=42.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-33741.992 grad(E)=1.199 E(BOND)=1077.905 E(ANGL)=378.609 | | E(DIHE)=3898.073 E(IMPR)=127.098 E(VDW )=3139.413 E(ELEC)=-42410.339 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=42.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-33742.338 grad(E)=0.774 E(BOND)=1077.795 E(ANGL)=378.271 | | E(DIHE)=3898.105 E(IMPR)=126.434 E(VDW )=3138.110 E(ELEC)=-42408.297 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=42.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-33744.096 grad(E)=0.541 E(BOND)=1077.668 E(ANGL)=378.943 | | E(DIHE)=3897.930 E(IMPR)=125.927 E(VDW )=3140.753 E(ELEC)=-42412.621 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=42.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-33744.162 grad(E)=0.642 E(BOND)=1077.727 E(ANGL)=379.153 | | E(DIHE)=3897.892 E(IMPR)=125.996 E(VDW )=3141.377 E(ELEC)=-42413.627 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=42.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-33745.815 grad(E)=0.508 E(BOND)=1077.428 E(ANGL)=378.971 | | E(DIHE)=3897.822 E(IMPR)=125.704 E(VDW )=3143.627 E(ELEC)=-42416.823 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=42.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-33746.000 grad(E)=0.681 E(BOND)=1077.461 E(ANGL)=378.992 | | E(DIHE)=3897.794 E(IMPR)=125.844 E(VDW )=3144.688 E(ELEC)=-42418.307 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=42.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-33747.217 grad(E)=1.003 E(BOND)=1077.280 E(ANGL)=378.669 | | E(DIHE)=3897.712 E(IMPR)=126.131 E(VDW )=3148.245 E(ELEC)=-42422.911 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=42.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-33747.374 grad(E)=0.730 E(BOND)=1077.241 E(ANGL)=378.694 | | E(DIHE)=3897.731 E(IMPR)=125.752 E(VDW )=3147.339 E(ELEC)=-42421.751 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=42.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-33749.026 grad(E)=0.593 E(BOND)=1077.356 E(ANGL)=378.341 | | E(DIHE)=3897.597 E(IMPR)=125.631 E(VDW )=3150.074 E(ELEC)=-42425.672 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=42.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-33749.097 grad(E)=0.721 E(BOND)=1077.475 E(ANGL)=378.309 | | E(DIHE)=3897.566 E(IMPR)=125.783 E(VDW )=3150.775 E(ELEC)=-42426.663 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=42.500 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-33750.341 grad(E)=0.933 E(BOND)=1078.477 E(ANGL)=378.322 | | E(DIHE)=3897.404 E(IMPR)=126.312 E(VDW )=3154.205 E(ELEC)=-42432.758 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=42.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-33750.429 grad(E)=0.728 E(BOND)=1078.217 E(ANGL)=378.282 | | E(DIHE)=3897.436 E(IMPR)=125.966 E(VDW )=3153.498 E(ELEC)=-42431.516 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=42.550 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-33752.161 grad(E)=0.486 E(BOND)=1079.254 E(ANGL)=378.575 | | E(DIHE)=3897.389 E(IMPR)=125.617 E(VDW )=3156.235 E(ELEC)=-42436.998 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=42.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-33752.334 grad(E)=0.619 E(BOND)=1079.870 E(ANGL)=378.820 | | E(DIHE)=3897.375 E(IMPR)=125.716 E(VDW )=3157.430 E(ELEC)=-42439.357 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=42.623 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-33753.968 grad(E)=0.637 E(BOND)=1080.288 E(ANGL)=378.651 | | E(DIHE)=3897.283 E(IMPR)=125.567 E(VDW )=3160.239 E(ELEC)=-42443.896 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=42.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-33754.024 grad(E)=0.768 E(BOND)=1080.461 E(ANGL)=378.665 | | E(DIHE)=3897.266 E(IMPR)=125.697 E(VDW )=3160.874 E(ELEC)=-42444.908 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=42.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-33755.190 grad(E)=0.867 E(BOND)=1080.920 E(ANGL)=378.582 | | E(DIHE)=3897.248 E(IMPR)=125.503 E(VDW )=3164.318 E(ELEC)=-42449.752 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=42.728 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-33755.315 grad(E)=0.637 E(BOND)=1080.738 E(ANGL)=378.553 | | E(DIHE)=3897.250 E(IMPR)=125.286 E(VDW )=3163.496 E(ELEC)=-42448.608 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=42.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-33756.642 grad(E)=0.445 E(BOND)=1080.663 E(ANGL)=378.273 | | E(DIHE)=3897.344 E(IMPR)=124.962 E(VDW )=3165.250 E(ELEC)=-42451.070 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=42.705 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-33757.073 grad(E)=0.621 E(BOND)=1080.859 E(ANGL)=378.144 | | E(DIHE)=3897.447 E(IMPR)=125.049 E(VDW )=3166.989 E(ELEC)=-42453.472 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=42.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-33758.651 grad(E)=0.758 E(BOND)=1081.519 E(ANGL)=378.129 | | E(DIHE)=3897.407 E(IMPR)=125.386 E(VDW )=3170.001 E(ELEC)=-42458.960 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=42.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-33758.657 grad(E)=0.715 E(BOND)=1081.460 E(ANGL)=378.115 | | E(DIHE)=3897.408 E(IMPR)=125.316 E(VDW )=3169.833 E(ELEC)=-42458.657 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=42.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-33759.953 grad(E)=0.820 E(BOND)=1081.908 E(ANGL)=378.565 | | E(DIHE)=3897.373 E(IMPR)=125.623 E(VDW )=3172.674 E(ELEC)=-42463.932 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=42.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-33759.997 grad(E)=0.686 E(BOND)=1081.796 E(ANGL)=378.463 | | E(DIHE)=3897.377 E(IMPR)=125.417 E(VDW )=3172.232 E(ELEC)=-42463.122 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=42.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-33761.522 grad(E)=0.541 E(BOND)=1081.346 E(ANGL)=378.692 | | E(DIHE)=3897.323 E(IMPR)=125.253 E(VDW )=3174.497 E(ELEC)=-42466.439 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=42.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-33761.605 grad(E)=0.670 E(BOND)=1081.309 E(ANGL)=378.820 | | E(DIHE)=3897.311 E(IMPR)=125.392 E(VDW )=3175.168 E(ELEC)=-42467.404 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=42.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-33762.595 grad(E)=0.899 E(BOND)=1080.130 E(ANGL)=378.946 | | E(DIHE)=3897.200 E(IMPR)=125.668 E(VDW )=3178.023 E(ELEC)=-42470.328 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=42.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-33762.735 grad(E)=0.643 E(BOND)=1080.370 E(ANGL)=378.870 | | E(DIHE)=3897.227 E(IMPR)=125.323 E(VDW )=3177.275 E(ELEC)=-42469.572 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=42.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-33764.034 grad(E)=0.461 E(BOND)=1079.482 E(ANGL)=378.776 | | E(DIHE)=3897.229 E(IMPR)=125.073 E(VDW )=3179.174 E(ELEC)=-42471.525 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=42.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-33764.123 grad(E)=0.577 E(BOND)=1079.283 E(ANGL)=378.806 | | E(DIHE)=3897.233 E(IMPR)=125.156 E(VDW )=3179.826 E(ELEC)=-42472.184 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=42.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-33765.199 grad(E)=0.704 E(BOND)=1079.472 E(ANGL)=378.793 | | E(DIHE)=3897.271 E(IMPR)=125.187 E(VDW )=3181.795 E(ELEC)=-42475.468 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=42.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-33765.201 grad(E)=0.675 E(BOND)=1079.456 E(ANGL)=378.788 | | E(DIHE)=3897.269 E(IMPR)=125.157 E(VDW )=3181.715 E(ELEC)=-42475.337 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=42.454 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-33766.459 grad(E)=0.475 E(BOND)=1080.304 E(ANGL)=378.879 | | E(DIHE)=3897.268 E(IMPR)=124.849 E(VDW )=3183.628 E(ELEC)=-42479.128 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=42.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-33766.495 grad(E)=0.553 E(BOND)=1080.527 E(ANGL)=378.933 | | E(DIHE)=3897.269 E(IMPR)=124.904 E(VDW )=3184.016 E(ELEC)=-42479.885 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=42.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-33767.724 grad(E)=0.415 E(BOND)=1081.003 E(ANGL)=378.739 | | E(DIHE)=3897.184 E(IMPR)=124.853 E(VDW )=3185.574 E(ELEC)=-42482.781 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=42.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-33767.976 grad(E)=0.589 E(BOND)=1081.518 E(ANGL)=378.717 | | E(DIHE)=3897.134 E(IMPR)=125.098 E(VDW )=3186.680 E(ELEC)=-42484.806 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=42.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-33768.910 grad(E)=0.904 E(BOND)=1082.031 E(ANGL)=378.338 | | E(DIHE)=3897.160 E(IMPR)=125.411 E(VDW )=3189.396 E(ELEC)=-42488.888 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=42.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-33769.057 grad(E)=0.641 E(BOND)=1081.814 E(ANGL)=378.389 | | E(DIHE)=3897.151 E(IMPR)=125.073 E(VDW )=3188.657 E(ELEC)=-42487.791 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=42.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-33770.162 grad(E)=0.570 E(BOND)=1082.066 E(ANGL)=377.939 | | E(DIHE)=3897.186 E(IMPR)=125.104 E(VDW )=3190.623 E(ELEC)=-42490.739 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=42.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-33770.163 grad(E)=0.582 E(BOND)=1082.077 E(ANGL)=377.932 | | E(DIHE)=3897.187 E(IMPR)=125.120 E(VDW )=3190.667 E(ELEC)=-42490.805 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=42.341 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-33771.308 grad(E)=0.483 E(BOND)=1082.428 E(ANGL)=377.740 | | E(DIHE)=3897.169 E(IMPR)=125.103 E(VDW )=3192.352 E(ELEC)=-42493.801 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=42.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-33771.387 grad(E)=0.616 E(BOND)=1082.622 E(ANGL)=377.725 | | E(DIHE)=3897.165 E(IMPR)=125.269 E(VDW )=3192.933 E(ELEC)=-42494.820 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=42.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-33772.235 grad(E)=0.769 E(BOND)=1083.267 E(ANGL)=378.200 | | E(DIHE)=3897.124 E(IMPR)=125.390 E(VDW )=3195.191 E(ELEC)=-42499.190 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=42.401 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-33772.324 grad(E)=0.571 E(BOND)=1083.064 E(ANGL)=378.056 | | E(DIHE)=3897.132 E(IMPR)=125.169 E(VDW )=3194.656 E(ELEC)=-42498.166 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=42.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-33773.371 grad(E)=0.440 E(BOND)=1083.058 E(ANGL)=378.279 | | E(DIHE)=3897.005 E(IMPR)=125.202 E(VDW )=3196.085 E(ELEC)=-42500.785 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=42.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-33773.479 grad(E)=0.580 E(BOND)=1083.150 E(ANGL)=378.435 | | E(DIHE)=3896.953 E(IMPR)=125.400 E(VDW )=3196.721 E(ELEC)=-42501.935 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=42.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-33774.378 grad(E)=0.727 E(BOND)=1082.674 E(ANGL)=378.215 | | E(DIHE)=3896.977 E(IMPR)=125.749 E(VDW )=3198.682 E(ELEC)=-42504.510 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=42.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-33774.425 grad(E)=0.585 E(BOND)=1082.722 E(ANGL)=378.229 | | E(DIHE)=3896.972 E(IMPR)=125.548 E(VDW )=3198.322 E(ELEC)=-42504.042 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=42.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-33775.616 grad(E)=0.395 E(BOND)=1081.979 E(ANGL)=377.819 | | E(DIHE)=3897.258 E(IMPR)=125.067 E(VDW )=3199.885 E(ELEC)=-42505.527 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=42.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-33775.704 grad(E)=0.491 E(BOND)=1081.815 E(ANGL)=377.738 | | E(DIHE)=3897.363 E(IMPR)=125.050 E(VDW )=3200.444 E(ELEC)=-42506.048 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=42.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-33776.795 grad(E)=0.477 E(BOND)=1081.467 E(ANGL)=377.798 | | E(DIHE)=3897.231 E(IMPR)=124.918 E(VDW )=3201.789 E(ELEC)=-42508.014 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=42.641 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-33776.841 grad(E)=0.584 E(BOND)=1081.447 E(ANGL)=377.856 | | E(DIHE)=3897.200 E(IMPR)=124.990 E(VDW )=3202.131 E(ELEC)=-42508.506 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=42.654 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-33777.296 grad(E)=0.906 E(BOND)=1081.681 E(ANGL)=378.281 | | E(DIHE)=3897.008 E(IMPR)=125.305 E(VDW )=3203.867 E(ELEC)=-42511.500 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=42.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-33777.552 grad(E)=0.523 E(BOND)=1081.529 E(ANGL)=378.079 | | E(DIHE)=3897.079 E(IMPR)=124.878 E(VDW )=3203.211 E(ELEC)=-42510.380 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=42.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-33778.379 grad(E)=0.365 E(BOND)=1081.653 E(ANGL)=378.139 | | E(DIHE)=3897.072 E(IMPR)=124.734 E(VDW )=3204.037 E(ELEC)=-42512.022 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=42.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-33778.592 grad(E)=0.506 E(BOND)=1081.895 E(ANGL)=378.273 | | E(DIHE)=3897.071 E(IMPR)=124.837 E(VDW )=3204.731 E(ELEC)=-42513.381 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=42.652 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-33779.420 grad(E)=0.652 E(BOND)=1082.238 E(ANGL)=377.982 | | E(DIHE)=3897.084 E(IMPR)=124.970 E(VDW )=3206.056 E(ELEC)=-42515.748 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=42.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-33779.440 grad(E)=0.563 E(BOND)=1082.168 E(ANGL)=378.004 | | E(DIHE)=3897.082 E(IMPR)=124.870 E(VDW )=3205.880 E(ELEC)=-42515.438 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=42.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-33780.298 grad(E)=0.509 E(BOND)=1082.470 E(ANGL)=377.567 | | E(DIHE)=3897.011 E(IMPR)=124.856 E(VDW )=3206.991 E(ELEC)=-42517.239 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=42.686 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-33780.298 grad(E)=0.516 E(BOND)=1082.477 E(ANGL)=377.562 | | E(DIHE)=3897.010 E(IMPR)=124.863 E(VDW )=3207.006 E(ELEC)=-42517.263 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=42.686 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-33781.187 grad(E)=0.425 E(BOND)=1082.792 E(ANGL)=377.276 | | E(DIHE)=3896.847 E(IMPR)=124.796 E(VDW )=3207.974 E(ELEC)=-42518.930 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=42.701 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-33781.239 grad(E)=0.532 E(BOND)=1082.943 E(ANGL)=377.221 | | E(DIHE)=3896.798 E(IMPR)=124.900 E(VDW )=3208.275 E(ELEC)=-42519.441 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=42.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-33782.019 grad(E)=0.598 E(BOND)=1083.634 E(ANGL)=377.166 | | E(DIHE)=3896.672 E(IMPR)=125.120 E(VDW )=3209.525 E(ELEC)=-42522.164 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=42.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-33782.042 grad(E)=0.506 E(BOND)=1083.506 E(ANGL)=377.157 | | E(DIHE)=3896.689 E(IMPR)=125.001 E(VDW )=3209.341 E(ELEC)=-42521.768 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=42.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-33782.998 grad(E)=0.353 E(BOND)=1083.964 E(ANGL)=377.299 | | E(DIHE)=3896.661 E(IMPR)=124.865 E(VDW )=3210.264 E(ELEC)=-42524.077 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=42.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-33783.108 grad(E)=0.460 E(BOND)=1084.285 E(ANGL)=377.432 | | E(DIHE)=3896.651 E(IMPR)=124.954 E(VDW )=3210.709 E(ELEC)=-42525.165 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=42.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-33784.014 grad(E)=0.549 E(BOND)=1084.297 E(ANGL)=377.389 | | E(DIHE)=3896.553 E(IMPR)=124.934 E(VDW )=3211.816 E(ELEC)=-42527.106 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=42.778 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-33784.015 grad(E)=0.565 E(BOND)=1084.304 E(ANGL)=377.392 | | E(DIHE)=3896.550 E(IMPR)=124.946 E(VDW )=3211.849 E(ELEC)=-42527.162 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=42.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-33784.601 grad(E)=0.673 E(BOND)=1084.169 E(ANGL)=377.166 | | E(DIHE)=3896.425 E(IMPR)=125.146 E(VDW )=3212.987 E(ELEC)=-42528.675 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=42.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-33784.685 grad(E)=0.475 E(BOND)=1084.163 E(ANGL)=377.199 | | E(DIHE)=3896.457 E(IMPR)=124.931 E(VDW )=3212.686 E(ELEC)=-42528.281 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=42.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-33785.390 grad(E)=0.339 E(BOND)=1083.845 E(ANGL)=376.935 | | E(DIHE)=3896.442 E(IMPR)=124.980 E(VDW )=3213.245 E(ELEC)=-42528.990 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=42.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-33785.624 grad(E)=0.482 E(BOND)=1083.674 E(ANGL)=376.759 | | E(DIHE)=3896.432 E(IMPR)=125.235 E(VDW )=3213.813 E(ELEC)=-42529.692 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=42.851 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-33786.129 grad(E)=0.767 E(BOND)=1083.617 E(ANGL)=376.858 | | E(DIHE)=3896.432 E(IMPR)=125.529 E(VDW )=3214.889 E(ELEC)=-42531.627 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=42.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-33786.266 grad(E)=0.502 E(BOND)=1083.584 E(ANGL)=376.792 | | E(DIHE)=3896.430 E(IMPR)=125.232 E(VDW )=3214.544 E(ELEC)=-42531.016 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=42.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-33787.013 grad(E)=0.399 E(BOND)=1083.630 E(ANGL)=376.977 | | E(DIHE)=3896.356 E(IMPR)=125.226 E(VDW )=3215.198 E(ELEC)=-42532.593 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=42.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-33787.033 grad(E)=0.466 E(BOND)=1083.668 E(ANGL)=377.032 | | E(DIHE)=3896.342 E(IMPR)=125.296 E(VDW )=3215.328 E(ELEC)=-42532.898 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=42.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-33787.797 grad(E)=0.404 E(BOND)=1083.577 E(ANGL)=377.175 | | E(DIHE)=3896.402 E(IMPR)=125.120 E(VDW )=3215.939 E(ELEC)=-42534.228 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=42.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-33787.817 grad(E)=0.472 E(BOND)=1083.591 E(ANGL)=377.220 | | E(DIHE)=3896.414 E(IMPR)=125.157 E(VDW )=3216.057 E(ELEC)=-42534.478 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=42.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-33788.454 grad(E)=0.539 E(BOND)=1083.172 E(ANGL)=377.341 | | E(DIHE)=3896.495 E(IMPR)=125.022 E(VDW )=3216.794 E(ELEC)=-42535.461 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=42.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-33788.477 grad(E)=0.449 E(BOND)=1083.212 E(ANGL)=377.306 | | E(DIHE)=3896.482 E(IMPR)=124.967 E(VDW )=3216.676 E(ELEC)=-42535.308 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=42.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-33789.232 grad(E)=0.331 E(BOND)=1082.864 E(ANGL)=377.235 | | E(DIHE)=3896.438 E(IMPR)=124.967 E(VDW )=3217.244 E(ELEC)=-42536.126 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=42.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-33789.287 grad(E)=0.418 E(BOND)=1082.804 E(ANGL)=377.248 | | E(DIHE)=3896.425 E(IMPR)=125.065 E(VDW )=3217.449 E(ELEC)=-42536.414 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=42.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1217758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-33790.041 grad(E)=0.469 E(BOND)=1083.256 E(ANGL)=377.144 | | E(DIHE)=3896.539 E(IMPR)=125.094 E(VDW )=3218.040 E(ELEC)=-42538.257 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=42.789 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-33790.046 grad(E)=0.508 E(BOND)=1083.311 E(ANGL)=377.146 | | E(DIHE)=3896.549 E(IMPR)=125.125 E(VDW )=3218.092 E(ELEC)=-42538.414 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=42.786 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-33790.508 grad(E)=0.647 E(BOND)=1084.334 E(ANGL)=377.138 | | E(DIHE)=3896.720 E(IMPR)=125.245 E(VDW )=3218.654 E(ELEC)=-42540.792 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=42.768 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-33790.591 grad(E)=0.443 E(BOND)=1084.011 E(ANGL)=377.117 | | E(DIHE)=3896.671 E(IMPR)=125.064 E(VDW )=3218.493 E(ELEC)=-42540.126 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=42.773 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-33791.202 grad(E)=0.309 E(BOND)=1084.432 E(ANGL)=376.970 | | E(DIHE)=3896.731 E(IMPR)=125.069 E(VDW )=3218.737 E(ELEC)=-42541.329 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=42.774 | | E(COUP)=0.000 E(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 =-33791.382 grad(E)=0.428 E(BOND)=1084.934 E(ANGL)=376.909 | | E(DIHE)=3896.788 E(IMPR)=125.234 E(VDW )=3218.968 E(ELEC)=-42542.421 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=42.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-33791.893 grad(E)=0.638 E(BOND)=1085.045 E(ANGL)=376.653 | | E(DIHE)=3896.810 E(IMPR)=125.384 E(VDW )=3219.354 E(ELEC)=-42543.374 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=42.791 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-33791.947 grad(E)=0.478 E(BOND)=1084.986 E(ANGL)=376.693 | | E(DIHE)=3896.804 E(IMPR)=125.233 E(VDW )=3219.261 E(ELEC)=-42543.151 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=42.787 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-33792.591 grad(E)=0.370 E(BOND)=1084.784 E(ANGL)=376.637 | | E(DIHE)=3896.816 E(IMPR)=124.988 E(VDW )=3219.521 E(ELEC)=-42543.585 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=42.805 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-33792.604 grad(E)=0.423 E(BOND)=1084.775 E(ANGL)=376.641 | | E(DIHE)=3896.819 E(IMPR)=125.000 E(VDW )=3219.566 E(ELEC)=-42543.656 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=42.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-33793.205 grad(E)=0.390 E(BOND)=1084.749 E(ANGL)=376.751 | | E(DIHE)=3896.860 E(IMPR)=124.860 E(VDW )=3219.771 E(ELEC)=-42544.462 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=42.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-33793.222 grad(E)=0.459 E(BOND)=1084.767 E(ANGL)=376.787 | | E(DIHE)=3896.869 E(IMPR)=124.893 E(VDW )=3219.813 E(ELEC)=-42544.622 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=42.835 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-33793.844 grad(E)=0.405 E(BOND)=1084.923 E(ANGL)=377.056 | | E(DIHE)=3896.822 E(IMPR)=124.873 E(VDW )=3220.018 E(ELEC)=-42545.792 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=42.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-33793.845 grad(E)=0.408 E(BOND)=1084.925 E(ANGL)=377.059 | | E(DIHE)=3896.821 E(IMPR)=124.876 E(VDW )=3220.020 E(ELEC)=-42545.802 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=42.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-33794.477 grad(E)=0.301 E(BOND)=1084.721 E(ANGL)=377.241 | | E(DIHE)=3896.822 E(IMPR)=124.826 E(VDW )=3220.152 E(ELEC)=-42546.469 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=42.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-33794.536 grad(E)=0.389 E(BOND)=1084.697 E(ANGL)=377.355 | | E(DIHE)=3896.824 E(IMPR)=124.898 E(VDW )=3220.210 E(ELEC)=-42546.744 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=42.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.760 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.300 E(NOE)= 4.504 NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 131 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD11 15 LEU HD12 15 LEU HD13 R= 3.426 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.286 E(NOE)= 4.077 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.335 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.255 E(NOE)= 3.258 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.760 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.300 E(NOE)= 4.504 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 3 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 3 of 1989 NOEs X-PLOR> evaluate ($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 131 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD11 15 LEU HD12 15 LEU HD13 R= 3.426 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.286 E(NOE)= 4.077 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.321 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.171 E(NOE)= 1.460 ========== spectrum 1 restraint 431 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HG R= 4.204 NOE= 0.00 (- 0.00/+ 4.09) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 545 ========== set-i-atoms 19 ASN HD22 set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 3.565 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.105 E(NOE)= 0.552 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.335 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.255 E(NOE)= 3.258 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.928 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.108 E(NOE)= 0.588 ========== spectrum 1 restraint 564 ========== set-i-atoms 111 MET HE1 111 MET HE2 111 MET HE3 set-j-atoms 112 ALA HN R= 4.155 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.125 E(NOE)= 0.776 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.528 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.158 E(NOE)= 1.241 ========== spectrum 1 restraint 800 ========== set-i-atoms 74 LYS HD1 set-j-atoms 75 VAL HN R= 5.281 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.131 E(NOE)= 0.858 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.031 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.111 E(NOE)= 0.616 ========== spectrum 1 restraint 1107 ========== set-i-atoms 95 TYR HD1 95 TYR HD2 set-j-atoms 119 ILE HD11 119 ILE HD12 119 ILE HD13 R= 4.803 NOE= 0.00 (- 0.00/+ 4.65) Delta= -0.153 E(NOE)= 1.176 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.760 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.300 E(NOE)= 4.504 ========== spectrum 1 restraint 1336 ========== set-i-atoms 31 VAL HG11 31 VAL HG12 31 VAL HG13 31 VAL HG21 31 VAL HG22 31 VAL HG23 set-j-atoms 32 ILE HB R= 4.770 NOE= 0.00 (- 0.00/+ 4.66) Delta= -0.110 E(NOE)= 0.605 ========== 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= 4.129 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.139 E(NOE)= 0.961 ========== spectrum 1 restraint 1521 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 129 GLU HN R= 4.610 NOE= 0.00 (- 0.00/+ 4.47) Delta= -0.140 E(NOE)= 0.981 ========== spectrum 1 restraint 1526 ========== set-i-atoms 58 ARG HN set-j-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 59 LEU HD21 59 LEU HD22 59 LEU HD23 R= 5.580 NOE= 0.00 (- 0.00/+ 5.44) Delta= -0.140 E(NOE)= 0.987 ========== spectrum 1 restraint 1551 ========== set-i-atoms 60 TYR HN set-j-atoms 126 MET HB1 126 MET HB2 R= 5.251 NOE= 0.00 (- 0.00/+ 5.10) Delta= -0.151 E(NOE)= 1.143 ========== spectrum 1 restraint 1651 ========== set-i-atoms 84 LEU HD11 84 LEU HD12 84 LEU HD13 84 LEU HD21 84 LEU HD22 84 LEU HD23 set-j-atoms 114 LYS HE1 114 LYS HE2 R= 3.721 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.111 E(NOE)= 0.621 ========== 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= 4.199 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.159 E(NOE)= 1.270 ========== spectrum 1 restraint 1969 ========== set-i-atoms 154 LYS HA set-j-atoms 154 LYS HD1 154 LYS HD2 R= 3.881 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.151 E(NOE)= 1.147 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 20 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 20 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 20.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.207643E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.681 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.681361 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 59 N | 59 CA ) 1.401 1.458 -0.057 0.803 250.000 ( 111 CA | 111 C ) 1.473 1.525 -0.052 0.667 250.000 ( 111 C | 112 N ) 1.266 1.329 -0.063 0.979 250.000 ( 132 N | 132 CA ) 1.384 1.458 -0.074 1.373 250.000 ( 132 CB | 132 CG ) 1.437 1.502 -0.065 1.043 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191312E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 CG | 15 CD1 | 15 HD13) 101.555 109.473 -7.918 0.955 50.000 ( 16 N | 16 CA | 16 C ) 106.040 111.140 -5.100 1.980 250.000 ( 18 HE2 | 18 NE2 | 18 CE1 ) 118.119 125.190 -7.070 0.761 50.000 ( 36 N | 36 CA | 36 HA ) 102.462 108.051 -5.589 0.476 50.000 ( 36 N | 36 CA | 36 CB ) 115.735 110.476 5.259 2.106 250.000 ( 36 HA | 36 CA | 36 C ) 103.859 108.991 -5.132 0.401 50.000 ( 38 CD | 38 NE | 38 HE ) 112.906 118.099 -5.192 0.411 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 113.802 120.002 -6.199 0.585 50.000 ( 54 CB | 54 CG | 54 CD ) 117.331 111.312 6.019 2.759 250.000 ( 55 N | 55 CA | 55 C ) 105.859 111.140 -5.280 2.123 250.000 ( 58 N | 58 CA | 58 C ) 104.284 111.140 -6.856 3.579 250.000 ( 58 CA | 58 CB | 58 CG ) 119.371 114.059 5.312 2.149 250.000 ( 58 HH11| 58 NH1 | 58 HH12) 114.685 120.002 -5.316 0.430 50.000 ( 66 N | 66 CA | 66 C ) 106.122 111.140 -5.018 1.917 250.000 ( 97 CD | 97 NE | 97 HE ) 112.487 118.099 -5.612 0.480 50.000 ( 97 HH21| 97 NH2 | 97 HH22) 114.489 120.002 -5.512 0.463 50.000 ( 104 HH11| 104 NH1 | 104 HH12) 113.867 120.002 -6.134 0.573 50.000 ( 111 C | 112 N | 112 HN ) 114.240 119.249 -5.009 0.382 50.000 ( 117 CB | 117 CA | 117 C ) 115.150 110.109 5.041 1.935 250.000 ( 127 N | 127 CA | 127 HA ) 102.917 108.051 -5.133 0.401 50.000 ( 128 N | 128 CA | 128 C ) 106.054 112.500 -6.446 3.164 250.000 ( 132 HN | 132 N | 132 CA ) 112.289 119.237 -6.947 0.735 50.000 ( 132 CG | 132 CD1 | 132 HD1 ) 113.892 119.454 -5.562 0.471 50.000 ( 132 HD1 | 132 CD1 | 132 CE1 ) 125.284 119.943 5.341 0.434 50.000 ( 137 HH11| 137 NH1 | 137 HH12) 114.814 120.002 -5.187 0.410 50.000 ( 155 CA | 155 CB | 155 CG ) 120.421 114.059 6.362 3.082 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.036 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03575 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 16 CA | 16 C | 17 N | 17 CA ) 173.651 180.000 6.349 1.228 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -171.157 180.000 -8.843 2.382 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.258 180.000 5.742 1.004 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -174.995 180.000 -5.005 0.763 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.812 180.000 5.188 0.820 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -173.869 180.000 -6.131 1.145 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 170.240 180.000 9.760 2.902 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 174.781 180.000 5.219 0.830 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.769 180.000 6.231 1.183 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -167.942 180.000 -12.058 4.429 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 167.698 180.000 12.302 4.610 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 171.938 180.000 8.062 1.980 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) 173.769 180.000 6.231 1.183 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -169.668 180.000 -10.332 3.252 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -174.963 180.000 -5.037 0.773 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) 171.313 180.000 8.687 2.299 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 173.420 180.000 6.580 1.319 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) -174.448 180.000 -5.552 0.939 100.000 0 ( 97 NE | 97 CD | 97 CZ | 97 HE ) 5.222 0.005 -5.217 2.487 300.000 0 ( 97 CZ | 97 NH2 | 97 HE | 97 NE ) 5.138 -0.012 -5.151 2.424 300.000 0 ( 104 NE | 104 CD | 104 CZ | 104 HE ) 5.061 0.005 -5.055 2.336 300.000 0 ( 107 CA | 107 C | 108 N | 108 CA ) 170.135 180.000 9.865 2.964 100.000 0 ( 108 CA | 108 C | 109 N | 109 CA ) 173.748 180.000 6.252 1.191 100.000 0 ( 116 CA | 116 C | 117 N | 117 CA ) -172.819 180.000 -7.181 1.571 100.000 0 ( 117 CA | 117 C | 118 N | 118 CA ) -174.763 180.000 -5.237 0.835 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -172.943 180.000 -7.057 1.517 100.000 0 ( 124 CA | 124 C | 125 N | 125 CA ) -174.705 180.000 -5.295 0.854 100.000 0 ( 127 CA | 127 C | 128 N | 128 CA ) -174.733 180.000 -5.267 0.845 100.000 0 ( 128 CA | 128 C | 129 N | 129 CA ) -170.873 180.000 -9.127 2.537 100.000 0 ( 136 CA | 136 C | 137 N | 137 CA ) 174.376 180.000 5.624 0.964 100.000 0 ( 150 CA | 150 C | 151 N | 151 CA ) -174.809 180.000 -5.191 0.821 100.000 0 ( 160 CA | 160 C | 161 N | 161 CA ) 172.162 180.000 7.838 1.871 100.000 0 ( 161 CA | 161 C | 162 N | 162 CA ) -174.337 180.000 -5.663 0.977 100.000 0 ( 164 CA | 164 C | 165 N | 165 CA ) -172.931 180.000 -7.069 1.522 100.000 0 ( 167 CA | 167 C | 168 N | 168 CA ) 173.502 180.000 6.498 1.286 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 35 RMS deviation= 1.458 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.45817 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 35.0000 (real) X-PLOR> X-PLOR> if ($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 8977 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 8977 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 270067 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6113.186 grad(E)=2.689 E(BOND)=85.272 E(ANGL)=297.012 | | E(DIHE)=779.365 E(IMPR)=124.898 E(VDW )=-691.421 E(ELEC)=-6756.536 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=42.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 8977 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_3.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= 8977 current= 0 HEAP: maximum use= 3478253 current use= 822672 X-PLOR: total CPU time= 1843.8500 s X-PLOR: entry time at 11:28:42 4-Feb-06 X-PLOR: exit time at 11:59:26 4-Feb-06