XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 4-Feb-06 11:37:31 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_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.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_19.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -4363.82 COOR>REMARK E-NOE_restraints: 54.1103 COOR>REMARK E-CDIH_restraints: 6.39326 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.332584E-02 COOR>REMARK RMS-CDIH_restraints: 0.74514 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: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 2 2 24 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 4-Feb-06 11:33:19 created by user: COOR>ATOM 1 HA1 GLY 1 13.557 15.692 -3.202 1.00 38.40 COOR>ATOM 2 HA2 GLY 1 14.195 17.317 -3.406 1.00 38.40 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 34.145000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.418000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 19.103000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.514000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.824000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.797000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2821(MAXA= 36000) NBOND= 2846(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3469(MAXA= 36000) NBOND= 3278(MAXB= 36000) NTHETA= 5338(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2896(MAXA= 36000) NBOND= 2896(MAXB= 36000) NTHETA= 5147(MAXT= 36000) NGRP= 209(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3544(MAXA= 36000) NBOND= 3328(MAXB= 36000) NTHETA= 5363(MAXT= 36000) NGRP= 425(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2899(MAXA= 36000) NBOND= 2898(MAXB= 36000) NTHETA= 5148(MAXT= 36000) NGRP= 210(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3547(MAXA= 36000) NBOND= 3330(MAXB= 36000) NTHETA= 5364(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2995(MAXA= 36000) NBOND= 2962(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3643(MAXA= 36000) NBOND= 3394(MAXB= 36000) NTHETA= 5396(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 3190(MAXA= 36000) NBOND= 3092(MAXB= 36000) NTHETA= 5245(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3838(MAXA= 36000) NBOND= 3524(MAXB= 36000) NTHETA= 5461(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3205(MAXA= 36000) NBOND= 3102(MAXB= 36000) NTHETA= 5250(MAXT= 36000) NGRP= 312(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3853(MAXA= 36000) NBOND= 3534(MAXB= 36000) NTHETA= 5466(MAXT= 36000) NGRP= 528(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3217(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 5254(MAXT= 36000) NGRP= 316(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3865(MAXA= 36000) NBOND= 3542(MAXB= 36000) NTHETA= 5470(MAXT= 36000) NGRP= 532(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3430(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 5325(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4078(MAXA= 36000) NBOND= 3684(MAXB= 36000) NTHETA= 5541(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3511(MAXA= 36000) NBOND= 3306(MAXB= 36000) NTHETA= 5352(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4159(MAXA= 36000) NBOND= 3738(MAXB= 36000) NTHETA= 5568(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3511(MAXA= 36000) NBOND= 3306(MAXB= 36000) NTHETA= 5352(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4159(MAXA= 36000) NBOND= 3738(MAXB= 36000) NTHETA= 5568(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3511(MAXA= 36000) NBOND= 3306(MAXB= 36000) NTHETA= 5352(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4159(MAXA= 36000) NBOND= 3738(MAXB= 36000) NTHETA= 5568(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3511(MAXA= 36000) NBOND= 3306(MAXB= 36000) NTHETA= 5352(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4159(MAXA= 36000) NBOND= 3738(MAXB= 36000) NTHETA= 5568(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3523(MAXA= 36000) NBOND= 3314(MAXB= 36000) NTHETA= 5356(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4171(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 5572(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3523(MAXA= 36000) NBOND= 3314(MAXB= 36000) NTHETA= 5356(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4171(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 5572(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3523(MAXA= 36000) NBOND= 3314(MAXB= 36000) NTHETA= 5356(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4171(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 5572(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3523(MAXA= 36000) NBOND= 3314(MAXB= 36000) NTHETA= 5356(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4171(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 5572(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3568(MAXA= 36000) NBOND= 3344(MAXB= 36000) NTHETA= 5371(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4216(MAXA= 36000) NBOND= 3776(MAXB= 36000) NTHETA= 5587(MAXT= 36000) NGRP= 649(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 5398(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4297(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 5614(MAXT= 36000) NGRP= 676(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3418(MAXB= 36000) NTHETA= 5408(MAXT= 36000) NGRP= 470(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4327(MAXA= 36000) NBOND= 3850(MAXB= 36000) NTHETA= 5624(MAXT= 36000) NGRP= 686(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3898(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 5481(MAXT= 36000) NGRP= 543(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4546(MAXA= 36000) NBOND= 3996(MAXB= 36000) NTHETA= 5697(MAXT= 36000) NGRP= 759(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4060(MAXA= 36000) NBOND= 3672(MAXB= 36000) NTHETA= 5535(MAXT= 36000) NGRP= 597(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4708(MAXA= 36000) NBOND= 4104(MAXB= 36000) NTHETA= 5751(MAXT= 36000) NGRP= 813(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4159(MAXA= 36000) NBOND= 3738(MAXB= 36000) NTHETA= 5568(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4807(MAXA= 36000) NBOND= 4170(MAXB= 36000) NTHETA= 5784(MAXT= 36000) NGRP= 846(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4429(MAXA= 36000) NBOND= 3918(MAXB= 36000) NTHETA= 5658(MAXT= 36000) NGRP= 720(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5077(MAXA= 36000) NBOND= 4350(MAXB= 36000) NTHETA= 5874(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4708(MAXA= 36000) NBOND= 4104(MAXB= 36000) NTHETA= 5751(MAXT= 36000) NGRP= 813(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5356(MAXA= 36000) NBOND= 4536(MAXB= 36000) NTHETA= 5967(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4933(MAXA= 36000) NBOND= 4254(MAXB= 36000) NTHETA= 5826(MAXT= 36000) NGRP= 888(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5581(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 6042(MAXT= 36000) NGRP= 1104(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4975(MAXA= 36000) NBOND= 4282(MAXB= 36000) NTHETA= 5840(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5623(MAXA= 36000) NBOND= 4714(MAXB= 36000) NTHETA= 6056(MAXT= 36000) NGRP= 1118(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5044(MAXA= 36000) NBOND= 4328(MAXB= 36000) NTHETA= 5863(MAXT= 36000) NGRP= 925(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5692(MAXA= 36000) NBOND= 4760(MAXB= 36000) NTHETA= 6079(MAXT= 36000) NGRP= 1141(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5281(MAXA= 36000) NBOND= 4486(MAXB= 36000) NTHETA= 5942(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5482(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 6009(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6130(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 6225(MAXT= 36000) NGRP= 1287(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5482(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 6009(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6130(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 6225(MAXT= 36000) NGRP= 1287(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5482(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 6009(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6130(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 6225(MAXT= 36000) NGRP= 1287(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5482(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 6009(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6130(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 6225(MAXT= 36000) NGRP= 1287(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5521(MAXA= 36000) NBOND= 4646(MAXB= 36000) NTHETA= 6022(MAXT= 36000) NGRP= 1084(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6169(MAXA= 36000) NBOND= 5078(MAXB= 36000) NTHETA= 6238(MAXT= 36000) NGRP= 1300(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 6023(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 6239(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 6023(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 6239(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4648(MAXB= 36000) NTHETA= 6023(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 5080(MAXB= 36000) NTHETA= 6239(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5626(MAXA= 36000) NBOND= 4716(MAXB= 36000) NTHETA= 6057(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6274(MAXA= 36000) NBOND= 5148(MAXB= 36000) NTHETA= 6273(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5788(MAXA= 36000) NBOND= 4824(MAXB= 36000) NTHETA= 6111(MAXT= 36000) NGRP= 1173(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6436(MAXA= 36000) NBOND= 5256(MAXB= 36000) NTHETA= 6327(MAXT= 36000) NGRP= 1389(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5800(MAXA= 36000) NBOND= 4832(MAXB= 36000) NTHETA= 6115(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6448(MAXA= 36000) NBOND= 5264(MAXB= 36000) NTHETA= 6331(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5803(MAXA= 36000) NBOND= 4834(MAXB= 36000) NTHETA= 6116(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6451(MAXA= 36000) NBOND= 5266(MAXB= 36000) NTHETA= 6332(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5803(MAXA= 36000) NBOND= 4834(MAXB= 36000) NTHETA= 6116(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6451(MAXA= 36000) NBOND= 5266(MAXB= 36000) NTHETA= 6332(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4946(MAXB= 36000) NTHETA= 6172(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5378(MAXB= 36000) NTHETA= 6388(MAXT= 36000) NGRP= 1450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6028(MAXA= 36000) NBOND= 4984(MAXB= 36000) NTHETA= 6191(MAXT= 36000) NGRP= 1253(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6676(MAXA= 36000) NBOND= 5416(MAXB= 36000) NTHETA= 6407(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6190(MAXA= 36000) NBOND= 5092(MAXB= 36000) NTHETA= 6245(MAXT= 36000) NGRP= 1307(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6838(MAXA= 36000) NBOND= 5524(MAXB= 36000) NTHETA= 6461(MAXT= 36000) NGRP= 1523(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6193(MAXA= 36000) NBOND= 5094(MAXB= 36000) NTHETA= 6246(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6841(MAXA= 36000) NBOND= 5526(MAXB= 36000) NTHETA= 6462(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6193(MAXA= 36000) NBOND= 5094(MAXB= 36000) NTHETA= 6246(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6841(MAXA= 36000) NBOND= 5526(MAXB= 36000) NTHETA= 6462(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 5172(MAXB= 36000) NTHETA= 6285(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6958(MAXA= 36000) NBOND= 5604(MAXB= 36000) NTHETA= 6501(MAXT= 36000) NGRP= 1563(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6535(MAXA= 36000) NBOND= 5322(MAXB= 36000) NTHETA= 6360(MAXT= 36000) NGRP= 1422(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7183(MAXA= 36000) NBOND= 5754(MAXB= 36000) NTHETA= 6576(MAXT= 36000) NGRP= 1638(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6703(MAXA= 36000) NBOND= 5434(MAXB= 36000) NTHETA= 6416(MAXT= 36000) NGRP= 1478(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7351(MAXA= 36000) NBOND= 5866(MAXB= 36000) NTHETA= 6632(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6703(MAXA= 36000) NBOND= 5434(MAXB= 36000) NTHETA= 6416(MAXT= 36000) NGRP= 1478(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7351(MAXA= 36000) NBOND= 5866(MAXB= 36000) NTHETA= 6632(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6703(MAXA= 36000) NBOND= 5434(MAXB= 36000) NTHETA= 6416(MAXT= 36000) NGRP= 1478(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7351(MAXA= 36000) NBOND= 5866(MAXB= 36000) NTHETA= 6632(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6703(MAXA= 36000) NBOND= 5434(MAXB= 36000) NTHETA= 6416(MAXT= 36000) NGRP= 1478(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7351(MAXA= 36000) NBOND= 5866(MAXB= 36000) NTHETA= 6632(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6718(MAXA= 36000) NBOND= 5444(MAXB= 36000) NTHETA= 6421(MAXT= 36000) NGRP= 1483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7366(MAXA= 36000) NBOND= 5876(MAXB= 36000) NTHETA= 6637(MAXT= 36000) NGRP= 1699(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6736(MAXA= 36000) NBOND= 5456(MAXB= 36000) NTHETA= 6427(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7384(MAXA= 36000) NBOND= 5888(MAXB= 36000) NTHETA= 6643(MAXT= 36000) NGRP= 1705(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6736(MAXA= 36000) NBOND= 5456(MAXB= 36000) NTHETA= 6427(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7384(MAXA= 36000) NBOND= 5888(MAXB= 36000) NTHETA= 6643(MAXT= 36000) NGRP= 1705(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6736(MAXA= 36000) NBOND= 5456(MAXB= 36000) NTHETA= 6427(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7384(MAXA= 36000) NBOND= 5888(MAXB= 36000) NTHETA= 6643(MAXT= 36000) NGRP= 1705(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6847(MAXA= 36000) NBOND= 5530(MAXB= 36000) NTHETA= 6464(MAXT= 36000) NGRP= 1526(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7495(MAXA= 36000) NBOND= 5962(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7027(MAXA= 36000) NBOND= 5650(MAXB= 36000) NTHETA= 6524(MAXT= 36000) NGRP= 1586(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7675(MAXA= 36000) NBOND= 6082(MAXB= 36000) NTHETA= 6740(MAXT= 36000) NGRP= 1802(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7072(MAXA= 36000) NBOND= 5680(MAXB= 36000) NTHETA= 6539(MAXT= 36000) NGRP= 1601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7720(MAXA= 36000) NBOND= 6112(MAXB= 36000) NTHETA= 6755(MAXT= 36000) NGRP= 1817(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7072(MAXA= 36000) NBOND= 5680(MAXB= 36000) NTHETA= 6539(MAXT= 36000) NGRP= 1601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7720(MAXA= 36000) NBOND= 6112(MAXB= 36000) NTHETA= 6755(MAXT= 36000) NGRP= 1817(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7072(MAXA= 36000) NBOND= 5680(MAXB= 36000) NTHETA= 6539(MAXT= 36000) NGRP= 1601(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7720(MAXA= 36000) NBOND= 6112(MAXB= 36000) NTHETA= 6755(MAXT= 36000) NGRP= 1817(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7252(MAXA= 36000) NBOND= 5800(MAXB= 36000) NTHETA= 6599(MAXT= 36000) NGRP= 1661(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7900(MAXA= 36000) NBOND= 6232(MAXB= 36000) NTHETA= 6815(MAXT= 36000) NGRP= 1877(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7324(MAXA= 36000) NBOND= 5848(MAXB= 36000) NTHETA= 6623(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7972(MAXA= 36000) NBOND= 6280(MAXB= 36000) NTHETA= 6839(MAXT= 36000) NGRP= 1901(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7444(MAXA= 36000) NBOND= 5928(MAXB= 36000) NTHETA= 6663(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8092(MAXA= 36000) NBOND= 6360(MAXB= 36000) NTHETA= 6879(MAXT= 36000) NGRP= 1941(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7444(MAXA= 36000) NBOND= 5928(MAXB= 36000) NTHETA= 6663(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8092(MAXA= 36000) NBOND= 6360(MAXB= 36000) NTHETA= 6879(MAXT= 36000) NGRP= 1941(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7444(MAXA= 36000) NBOND= 5928(MAXB= 36000) NTHETA= 6663(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8092(MAXA= 36000) NBOND= 6360(MAXB= 36000) NTHETA= 6879(MAXT= 36000) NGRP= 1941(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7636(MAXA= 36000) NBOND= 6056(MAXB= 36000) NTHETA= 6727(MAXT= 36000) NGRP= 1789(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8284(MAXA= 36000) NBOND= 6488(MAXB= 36000) NTHETA= 6943(MAXT= 36000) NGRP= 2005(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7798(MAXA= 36000) NBOND= 6164(MAXB= 36000) NTHETA= 6781(MAXT= 36000) NGRP= 1843(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8446(MAXA= 36000) NBOND= 6596(MAXB= 36000) NTHETA= 6997(MAXT= 36000) NGRP= 2059(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7960(MAXA= 36000) NBOND= 6272(MAXB= 36000) NTHETA= 6835(MAXT= 36000) NGRP= 1897(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8608(MAXA= 36000) NBOND= 6704(MAXB= 36000) NTHETA= 7051(MAXT= 36000) NGRP= 2113(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7960(MAXA= 36000) NBOND= 6272(MAXB= 36000) NTHETA= 6835(MAXT= 36000) NGRP= 1897(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8608(MAXA= 36000) NBOND= 6704(MAXB= 36000) NTHETA= 7051(MAXT= 36000) NGRP= 2113(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7960(MAXA= 36000) NBOND= 6272(MAXB= 36000) NTHETA= 6835(MAXT= 36000) NGRP= 1897(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8608(MAXA= 36000) NBOND= 6704(MAXB= 36000) NTHETA= 7051(MAXT= 36000) NGRP= 2113(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7960(MAXA= 36000) NBOND= 6272(MAXB= 36000) NTHETA= 6835(MAXT= 36000) NGRP= 1897(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8608(MAXA= 36000) NBOND= 6704(MAXB= 36000) NTHETA= 7051(MAXT= 36000) NGRP= 2113(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 8119(MAXA= 36000) NBOND= 6378(MAXB= 36000) NTHETA= 6888(MAXT= 36000) NGRP= 1950(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8767(MAXA= 36000) NBOND= 6810(MAXB= 36000) NTHETA= 7104(MAXT= 36000) NGRP= 2166(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8119(MAXA= 36000) NBOND= 6378(MAXB= 36000) NTHETA= 6888(MAXT= 36000) NGRP= 1950(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8767(MAXA= 36000) NBOND= 6810(MAXB= 36000) NTHETA= 7104(MAXT= 36000) NGRP= 2166(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8119(MAXA= 36000) NBOND= 6378(MAXB= 36000) NTHETA= 6888(MAXT= 36000) NGRP= 1950(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8767(MAXA= 36000) NBOND= 6810(MAXB= 36000) NTHETA= 7104(MAXT= 36000) NGRP= 2166(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8128(MAXA= 36000) NBOND= 6384(MAXB= 36000) NTHETA= 6891(MAXT= 36000) NGRP= 1953(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8776(MAXA= 36000) NBOND= 6816(MAXB= 36000) NTHETA= 7107(MAXT= 36000) NGRP= 2169(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8188(MAXA= 36000) NBOND= 6424(MAXB= 36000) NTHETA= 6911(MAXT= 36000) NGRP= 1973(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8836(MAXA= 36000) NBOND= 6856(MAXB= 36000) NTHETA= 7127(MAXT= 36000) NGRP= 2189(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8188(MAXA= 36000) NBOND= 6424(MAXB= 36000) NTHETA= 6911(MAXT= 36000) NGRP= 1973(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8836(MAXA= 36000) NBOND= 6856(MAXB= 36000) NTHETA= 7127(MAXT= 36000) NGRP= 2189(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8188(MAXA= 36000) NBOND= 6424(MAXB= 36000) NTHETA= 6911(MAXT= 36000) NGRP= 1973(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8836(MAXA= 36000) NBOND= 6856(MAXB= 36000) NTHETA= 7127(MAXT= 36000) NGRP= 2189(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8188(MAXA= 36000) NBOND= 6424(MAXB= 36000) NTHETA= 6911(MAXT= 36000) NGRP= 1973(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8836(MAXA= 36000) NBOND= 6856(MAXB= 36000) NTHETA= 7127(MAXT= 36000) NGRP= 2189(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8287(MAXA= 36000) NBOND= 6490(MAXB= 36000) NTHETA= 6944(MAXT= 36000) NGRP= 2006(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8935(MAXA= 36000) NBOND= 6922(MAXB= 36000) NTHETA= 7160(MAXT= 36000) NGRP= 2222(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8434(MAXA= 36000) NBOND= 6588(MAXB= 36000) NTHETA= 6993(MAXT= 36000) NGRP= 2055(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9082(MAXA= 36000) NBOND= 7020(MAXB= 36000) NTHETA= 7209(MAXT= 36000) NGRP= 2271(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8437(MAXA= 36000) NBOND= 6590(MAXB= 36000) NTHETA= 6994(MAXT= 36000) NGRP= 2056(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9085(MAXA= 36000) NBOND= 7022(MAXB= 36000) NTHETA= 7210(MAXT= 36000) NGRP= 2272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8437(MAXA= 36000) NBOND= 6590(MAXB= 36000) NTHETA= 6994(MAXT= 36000) NGRP= 2056(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9085(MAXA= 36000) NBOND= 7022(MAXB= 36000) NTHETA= 7210(MAXT= 36000) NGRP= 2272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8437(MAXA= 36000) NBOND= 6590(MAXB= 36000) NTHETA= 6994(MAXT= 36000) NGRP= 2056(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9085(MAXA= 36000) NBOND= 7022(MAXB= 36000) NTHETA= 7210(MAXT= 36000) NGRP= 2272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8545(MAXA= 36000) NBOND= 6662(MAXB= 36000) NTHETA= 7030(MAXT= 36000) NGRP= 2092(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9193(MAXA= 36000) NBOND= 7094(MAXB= 36000) NTHETA= 7246(MAXT= 36000) NGRP= 2308(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8680(MAXA= 36000) NBOND= 6752(MAXB= 36000) NTHETA= 7075(MAXT= 36000) NGRP= 2137(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9328(MAXA= 36000) NBOND= 7184(MAXB= 36000) NTHETA= 7291(MAXT= 36000) NGRP= 2353(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8683(MAXA= 36000) NBOND= 6754(MAXB= 36000) NTHETA= 7076(MAXT= 36000) NGRP= 2138(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9331(MAXA= 36000) NBOND= 7186(MAXB= 36000) NTHETA= 7292(MAXT= 36000) NGRP= 2354(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8683(MAXA= 36000) NBOND= 6754(MAXB= 36000) NTHETA= 7076(MAXT= 36000) NGRP= 2138(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9331(MAXA= 36000) NBOND= 7186(MAXB= 36000) NTHETA= 7292(MAXT= 36000) NGRP= 2354(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8683(MAXA= 36000) NBOND= 6754(MAXB= 36000) NTHETA= 7076(MAXT= 36000) NGRP= 2138(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9331(MAXA= 36000) NBOND= 7186(MAXB= 36000) NTHETA= 7292(MAXT= 36000) NGRP= 2354(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8683(MAXA= 36000) NBOND= 6754(MAXB= 36000) NTHETA= 7076(MAXT= 36000) NGRP= 2138(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9331(MAXA= 36000) NBOND= 7186(MAXB= 36000) NTHETA= 7292(MAXT= 36000) NGRP= 2354(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8689(MAXA= 36000) NBOND= 6758(MAXB= 36000) NTHETA= 7078(MAXT= 36000) NGRP= 2140(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9337(MAXA= 36000) NBOND= 7190(MAXB= 36000) NTHETA= 7294(MAXT= 36000) NGRP= 2356(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8689(MAXA= 36000) NBOND= 6758(MAXB= 36000) NTHETA= 7078(MAXT= 36000) NGRP= 2140(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9337(MAXA= 36000) NBOND= 7190(MAXB= 36000) NTHETA= 7294(MAXT= 36000) NGRP= 2356(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8689(MAXA= 36000) NBOND= 6758(MAXB= 36000) NTHETA= 7078(MAXT= 36000) NGRP= 2140(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9337(MAXA= 36000) NBOND= 7190(MAXB= 36000) NTHETA= 7294(MAXT= 36000) NGRP= 2356(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8689(MAXA= 36000) NBOND= 6758(MAXB= 36000) NTHETA= 7078(MAXT= 36000) NGRP= 2140(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= 8689(MAXA= 36000) NBOND= 6758(MAXB= 36000) NTHETA= 7078(MAXT= 36000) NGRP= 2140(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 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 3 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 1 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN: 2 atoms have been selected out of 8689 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 8689 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8689 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8689 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 8689 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 5895 atoms have been selected out of 8689 SELRPN: 5895 atoms have been selected out of 8689 SELRPN: 5895 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 8689 SELRPN: 2794 atoms have been selected out of 8689 SELRPN: 2794 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 17685 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21561 exclusions, 7197 interactions(1-4) and 14364 GB exclusions NBONDS: found 840227 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17108.419 grad(E)=10.218 E(BOND)=2.937 E(ANGL)=4.963 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1226.255 E(ELEC)=-19591.204 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17201.706 grad(E)=9.114 E(BOND)=5.584 E(ANGL)=8.860 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1217.780 E(ELEC)=-19682.559 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-17482.558 grad(E)=7.642 E(BOND)=157.041 E(ANGL)=223.063 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1165.357 E(ELEC)=-20276.649 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17759.848 grad(E)=5.833 E(BOND)=365.151 E(ANGL)=95.342 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1128.945 E(ELEC)=-20597.916 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17876.847 grad(E)=6.435 E(BOND)=745.390 E(ANGL)=19.262 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1089.911 E(ELEC)=-20980.039 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-18267.284 grad(E)=5.750 E(BOND)=811.781 E(ANGL)=23.839 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1094.386 E(ELEC)=-21445.919 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-18525.484 grad(E)=8.568 E(BOND)=1333.767 E(ANGL)=61.840 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1127.562 E(ELEC)=-22297.282 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-19134.290 grad(E)=12.147 E(BOND)=1112.665 E(ANGL)=175.676 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1215.190 E(ELEC)=-22886.451 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-19137.857 grad(E)=11.387 E(BOND)=1111.425 E(ANGL)=142.358 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1205.404 E(ELEC)=-22845.674 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-19805.878 grad(E)=9.146 E(BOND)=1042.354 E(ANGL)=127.594 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1287.731 E(ELEC)=-23512.186 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19806.062 grad(E)=9.032 E(BOND)=1039.816 E(ANGL)=121.550 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1285.606 E(ELEC)=-23501.664 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-20080.019 grad(E)=7.235 E(BOND)=605.399 E(ANGL)=94.142 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1273.721 E(ELEC)=-23301.911 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-20094.887 grad(E)=5.927 E(BOND)=662.487 E(ANGL)=57.974 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1275.224 E(ELEC)=-23339.202 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-20220.331 grad(E)=4.898 E(BOND)=511.696 E(ANGL)=26.057 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1271.160 E(ELEC)=-23277.873 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20249.908 grad(E)=5.643 E(BOND)=428.716 E(ANGL)=34.283 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1268.775 E(ELEC)=-23230.312 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-20350.955 grad(E)=6.287 E(BOND)=316.024 E(ANGL)=170.285 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1245.060 E(ELEC)=-23330.953 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-20356.367 grad(E)=5.553 E(BOND)=332.297 E(ANGL)=126.169 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1248.961 E(ELEC)=-23312.424 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-20514.524 grad(E)=5.266 E(BOND)=264.099 E(ANGL)=119.381 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1236.063 E(ELEC)=-23382.697 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-20663.511 grad(E)=7.100 E(BOND)=283.347 E(ANGL)=122.973 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1224.392 E(ELEC)=-23542.853 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | 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 840543 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-20985.974 grad(E)=8.016 E(BOND)=529.015 E(ANGL)=86.066 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1176.250 E(ELEC)=-24025.935 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-20986.708 grad(E)=8.243 E(BOND)=547.972 E(ANGL)=91.950 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1175.104 E(ELEC)=-24050.363 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21209.803 grad(E)=6.262 E(BOND)=977.186 E(ANGL)=57.461 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1119.155 E(ELEC)=-24612.235 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-21233.772 grad(E)=5.126 E(BOND)=836.770 E(ANGL)=29.919 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1129.518 E(ELEC)=-24478.610 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-21316.044 grad(E)=4.612 E(BOND)=734.518 E(ANGL)=29.270 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1124.020 E(ELEC)=-24452.483 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-21359.797 grad(E)=5.378 E(BOND)=645.372 E(ANGL)=44.617 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1117.181 E(ELEC)=-24415.597 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-21451.337 grad(E)=6.837 E(BOND)=510.134 E(ANGL)=107.817 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1131.692 E(ELEC)=-24449.610 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-21460.292 grad(E)=5.788 E(BOND)=533.213 E(ANGL)=72.170 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1127.489 E(ELEC)=-24441.794 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-21593.773 grad(E)=5.698 E(BOND)=483.598 E(ANGL)=88.942 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1165.571 E(ELEC)=-24580.513 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.577 grad(E)=6.378 E(BOND)=490.256 E(ANGL)=112.667 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1191.085 E(ELEC)=-24652.215 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21691.104 grad(E)=6.483 E(BOND)=446.830 E(ANGL)=77.803 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1217.415 E(ELEC)=-24681.781 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-21710.460 grad(E)=4.960 E(BOND)=453.524 E(ANGL)=51.301 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1208.709 E(ELEC)=-24672.623 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-21783.724 grad(E)=4.596 E(BOND)=460.477 E(ANGL)=42.681 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1216.685 E(ELEC)=-24752.198 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-21920.800 grad(E)=6.550 E(BOND)=625.583 E(ANGL)=82.736 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1268.178 E(ELEC)=-25145.927 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0003 ----------------------- | Etotal =-21927.914 grad(E)=5.682 E(BOND)=580.505 E(ANGL)=60.644 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1257.423 E(ELEC)=-25075.115 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | 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 841185 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0009 ----------------------- | Etotal =-22052.332 grad(E)=7.647 E(BOND)=835.827 E(ANGL)=145.076 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1339.512 E(ELEC)=-25621.377 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-22073.204 grad(E)=6.040 E(BOND)=743.869 E(ANGL)=90.419 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1312.808 E(ELEC)=-25468.930 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-22264.825 grad(E)=4.986 E(BOND)=689.445 E(ANGL)=44.123 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1382.661 E(ELEC)=-25629.683 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-22282.901 grad(E)=5.828 E(BOND)=699.074 E(ANGL)=52.651 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1421.344 E(ELEC)=-25704.599 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-22395.393 grad(E)=6.101 E(BOND)=634.516 E(ANGL)=100.087 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1512.428 E(ELEC)=-25891.054 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-22409.487 grad(E)=5.121 E(BOND)=634.365 E(ANGL)=64.133 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1486.274 E(ELEC)=-25842.889 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | 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 | ------------------------------------------------------------------------------- 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 8689 X-PLOR> vector do (refx=x) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refy=y) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refz=z) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3378 atoms have been selected out of 8689 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 8689 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 8689 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 8689 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 8689 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 8689 SELRPN: 0 atoms have been selected out of 8689 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 26067 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21561 exclusions, 7197 interactions(1-4) and 14364 GB exclusions NBONDS: found 841459 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 =-22409.487 grad(E)=5.121 E(BOND)=634.365 E(ANGL)=64.133 | | E(DIHE)=1188.108 E(IMPR)=0.018 E(VDW )=1486.274 E(ELEC)=-25842.889 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=54.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-22419.289 grad(E)=4.921 E(BOND)=630.179 E(ANGL)=61.636 | | E(DIHE)=1187.911 E(IMPR)=0.019 E(VDW )=1483.400 E(ELEC)=-25842.525 | | E(HARM)=0.001 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=53.877 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-22489.656 grad(E)=3.578 E(BOND)=602.222 E(ANGL)=46.398 | | E(DIHE)=1186.148 E(IMPR)=0.056 E(VDW )=1457.929 E(ELEC)=-25839.221 | | E(HARM)=0.102 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=51.808 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-22535.688 grad(E)=4.556 E(BOND)=594.724 E(ANGL)=50.417 | | E(DIHE)=1183.184 E(IMPR)=0.268 E(VDW )=1416.391 E(ELEC)=-25833.522 | | E(HARM)=0.648 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=48.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-22701.973 grad(E)=3.487 E(BOND)=532.757 E(ANGL)=64.718 | | E(DIHE)=1179.247 E(IMPR)=1.700 E(VDW )=1346.856 E(ELEC)=-25875.070 | | E(HARM)=2.355 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=40.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-22835.450 grad(E)=5.358 E(BOND)=528.418 E(ANGL)=132.504 | | E(DIHE)=1171.859 E(IMPR)=8.438 E(VDW )=1226.644 E(ELEC)=-25955.696 | | E(HARM)=10.467 E(CDIH)=13.477 E(NCS )=0.000 E(NOE )=28.440 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-23006.120 grad(E)=8.352 E(BOND)=533.291 E(ANGL)=308.053 | | E(DIHE)=1162.410 E(IMPR)=31.695 E(VDW )=1096.684 E(ELEC)=-26208.070 | | E(HARM)=37.601 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=15.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0002 ----------------------- | Etotal =-23045.218 grad(E)=5.592 E(BOND)=471.322 E(ANGL)=237.826 | | E(DIHE)=1164.993 E(IMPR)=23.129 E(VDW )=1130.693 E(ELEC)=-26133.047 | | E(HARM)=27.303 E(CDIH)=13.810 E(NCS )=0.000 E(NOE )=18.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-23250.295 grad(E)=4.506 E(BOND)=435.286 E(ANGL)=291.261 | | E(DIHE)=1157.749 E(IMPR)=43.716 E(VDW )=1065.142 E(ELEC)=-26321.448 | | E(HARM)=54.824 E(CDIH)=10.382 E(NCS )=0.000 E(NOE )=12.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-23250.391 grad(E)=4.414 E(BOND)=433.056 E(ANGL)=289.318 | | E(DIHE)=1157.889 E(IMPR)=43.211 E(VDW )=1066.291 E(ELEC)=-26317.490 | | E(HARM)=54.118 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=12.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-23380.030 grad(E)=3.818 E(BOND)=523.931 E(ANGL)=307.843 | | E(DIHE)=1153.806 E(IMPR)=52.235 E(VDW )=1036.680 E(ELEC)=-26542.631 | | E(HARM)=72.505 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=11.185 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-23380.431 grad(E)=4.009 E(BOND)=534.848 E(ANGL)=309.917 | | E(DIHE)=1153.573 E(IMPR)=52.807 E(VDW )=1035.131 E(ELEC)=-26555.828 | | E(HARM)=73.707 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=11.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-23485.600 grad(E)=3.620 E(BOND)=677.582 E(ANGL)=284.256 | | E(DIHE)=1152.666 E(IMPR)=55.031 E(VDW )=1019.346 E(ELEC)=-26776.275 | | E(HARM)=88.253 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=11.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-23485.645 grad(E)=3.684 E(BOND)=682.300 E(ANGL)=284.011 | | E(DIHE)=1152.649 E(IMPR)=55.089 E(VDW )=1019.053 E(ELEC)=-26780.923 | | E(HARM)=88.592 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=11.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-23562.649 grad(E)=3.735 E(BOND)=738.481 E(ANGL)=230.482 | | E(DIHE)=1151.913 E(IMPR)=52.406 E(VDW )=1018.258 E(ELEC)=-26868.384 | | E(HARM)=99.415 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=12.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-23563.490 grad(E)=3.415 E(BOND)=727.256 E(ANGL)=233.872 | | E(DIHE)=1151.966 E(IMPR)=52.600 E(VDW )=1018.206 E(ELEC)=-26860.150 | | E(HARM)=98.280 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=12.561 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-23654.239 grad(E)=2.932 E(BOND)=676.421 E(ANGL)=210.610 | | E(DIHE)=1152.088 E(IMPR)=48.581 E(VDW )=1024.269 E(ELEC)=-26888.334 | | E(HARM)=105.297 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=14.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-23668.751 grad(E)=4.007 E(BOND)=671.104 E(ANGL)=207.101 | | E(DIHE)=1152.295 E(IMPR)=46.878 E(VDW )=1028.758 E(ELEC)=-26904.964 | | E(HARM)=110.316 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=15.550 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-23759.735 grad(E)=3.343 E(BOND)=551.550 E(ANGL)=203.401 | | E(DIHE)=1153.716 E(IMPR)=43.329 E(VDW )=1049.286 E(ELEC)=-26910.038 | | E(HARM)=124.459 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=19.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-23761.404 grad(E)=2.949 E(BOND)=557.441 E(ANGL)=200.818 | | E(DIHE)=1153.524 E(IMPR)=43.546 E(VDW )=1046.542 E(ELEC)=-26909.453 | | E(HARM)=122.532 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=19.337 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-23813.139 grad(E)=2.681 E(BOND)=492.351 E(ANGL)=187.610 | | E(DIHE)=1152.180 E(IMPR)=42.223 E(VDW )=1055.980 E(ELEC)=-26897.901 | | E(HARM)=129.756 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=20.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-23813.259 grad(E)=2.801 E(BOND)=491.009 E(ANGL)=187.313 | | E(DIHE)=1152.113 E(IMPR)=42.174 E(VDW )=1056.499 E(ELEC)=-26897.316 | | E(HARM)=130.155 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=20.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-23877.869 grad(E)=2.462 E(BOND)=478.794 E(ANGL)=181.256 | | E(DIHE)=1149.172 E(IMPR)=41.695 E(VDW )=1061.713 E(ELEC)=-26952.977 | | E(HARM)=138.546 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=21.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-23887.900 grad(E)=3.443 E(BOND)=490.341 E(ANGL)=183.512 | | E(DIHE)=1147.585 E(IMPR)=41.634 E(VDW )=1065.410 E(ELEC)=-26985.004 | | E(HARM)=144.007 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=21.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-23980.814 grad(E)=2.711 E(BOND)=507.091 E(ANGL)=190.581 | | E(DIHE)=1143.835 E(IMPR)=42.756 E(VDW )=1075.439 E(ELEC)=-27127.903 | | E(HARM)=161.555 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=21.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-23986.709 grad(E)=3.395 E(BOND)=527.732 E(ANGL)=199.408 | | E(DIHE)=1142.841 E(IMPR)=43.365 E(VDW )=1079.487 E(ELEC)=-27174.450 | | E(HARM)=168.045 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=21.551 | | 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= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-24055.303 grad(E)=3.965 E(BOND)=583.006 E(ANGL)=220.009 | | E(DIHE)=1138.288 E(IMPR)=47.386 E(VDW )=1090.451 E(ELEC)=-27360.861 | | E(HARM)=198.424 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=21.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-24061.406 grad(E)=3.024 E(BOND)=555.866 E(ANGL)=210.821 | | E(DIHE)=1139.170 E(IMPR)=46.318 E(VDW )=1087.503 E(ELEC)=-27319.340 | | E(HARM)=191.107 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=21.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 842149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-24129.132 grad(E)=2.741 E(BOND)=598.856 E(ANGL)=229.816 | | E(DIHE)=1135.735 E(IMPR)=49.676 E(VDW )=1091.521 E(ELEC)=-27471.490 | | E(HARM)=212.218 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=20.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-24130.312 grad(E)=3.106 E(BOND)=611.969 E(ANGL)=234.116 | | E(DIHE)=1135.238 E(IMPR)=50.257 E(VDW )=1092.329 E(ELEC)=-27494.354 | | E(HARM)=215.611 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=20.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-24209.904 grad(E)=2.923 E(BOND)=641.122 E(ANGL)=248.769 | | E(DIHE)=1132.395 E(IMPR)=55.014 E(VDW )=1099.739 E(ELEC)=-27652.575 | | E(HARM)=242.598 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=19.372 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-24211.904 grad(E)=3.409 E(BOND)=655.770 E(ANGL)=253.623 | | E(DIHE)=1131.884 E(IMPR)=56.045 E(VDW )=1101.459 E(ELEC)=-27682.042 | | E(HARM)=247.993 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=19.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-24305.188 grad(E)=3.066 E(BOND)=635.914 E(ANGL)=256.582 | | E(DIHE)=1127.329 E(IMPR)=62.789 E(VDW )=1106.517 E(ELEC)=-27801.796 | | E(HARM)=284.545 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=18.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-24307.487 grad(E)=3.579 E(BOND)=642.328 E(ANGL)=260.300 | | E(DIHE)=1126.523 E(IMPR)=64.223 E(VDW )=1107.936 E(ELEC)=-27823.921 | | E(HARM)=291.828 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=18.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-24400.123 grad(E)=3.209 E(BOND)=600.601 E(ANGL)=301.551 | | E(DIHE)=1121.226 E(IMPR)=74.427 E(VDW )=1112.899 E(ELEC)=-27976.774 | | E(HARM)=343.148 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=18.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-24400.270 grad(E)=3.083 E(BOND)=599.796 E(ANGL)=299.080 | | E(DIHE)=1121.418 E(IMPR)=73.993 E(VDW )=1112.591 E(ELEC)=-27970.906 | | E(HARM)=341.041 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=18.677 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-24457.085 grad(E)=3.171 E(BOND)=568.638 E(ANGL)=327.790 | | E(DIHE)=1118.590 E(IMPR)=80.085 E(VDW )=1123.873 E(ELEC)=-28077.679 | | E(HARM)=379.725 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=19.459 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-24458.716 grad(E)=2.692 E(BOND)=565.851 E(ANGL)=321.980 | | E(DIHE)=1118.974 E(IMPR)=79.156 E(VDW )=1122.078 E(ELEC)=-28062.366 | | E(HARM)=373.936 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=19.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-24514.181 grad(E)=2.228 E(BOND)=543.587 E(ANGL)=316.353 | | E(DIHE)=1116.767 E(IMPR)=80.693 E(VDW )=1129.704 E(ELEC)=-28120.844 | | E(HARM)=398.010 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=19.532 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-24518.036 grad(E)=2.828 E(BOND)=547.194 E(ANGL)=317.104 | | E(DIHE)=1116.032 E(IMPR)=81.322 E(VDW )=1132.628 E(ELEC)=-28140.816 | | E(HARM)=406.634 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=19.666 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 26067 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24924.670 grad(E)=2.903 E(BOND)=547.194 E(ANGL)=317.104 | | E(DIHE)=1116.032 E(IMPR)=81.322 E(VDW )=1132.628 E(ELEC)=-28140.816 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=19.666 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24933.916 grad(E)=2.485 E(BOND)=543.627 E(ANGL)=316.680 | | E(DIHE)=1115.854 E(IMPR)=81.228 E(VDW )=1132.121 E(ELEC)=-28145.043 | | E(HARM)=0.003 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=19.609 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-24957.858 grad(E)=2.064 E(BOND)=547.692 E(ANGL)=317.361 | | E(DIHE)=1114.869 E(IMPR)=80.726 E(VDW )=1129.369 E(ELEC)=-28168.841 | | E(HARM)=0.145 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=19.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-24983.856 grad(E)=1.529 E(BOND)=553.918 E(ANGL)=307.658 | | E(DIHE)=1114.102 E(IMPR)=80.014 E(VDW )=1128.221 E(ELEC)=-28188.396 | | E(HARM)=0.346 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=18.880 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24994.907 grad(E)=2.273 E(BOND)=575.808 E(ANGL)=299.903 | | E(DIHE)=1113.249 E(IMPR)=79.311 E(VDW )=1127.068 E(ELEC)=-28211.840 | | E(HARM)=0.831 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=18.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-25037.897 grad(E)=2.012 E(BOND)=590.668 E(ANGL)=287.245 | | E(DIHE)=1112.158 E(IMPR)=78.251 E(VDW )=1128.202 E(ELEC)=-28257.996 | | E(HARM)=2.544 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=17.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25038.985 grad(E)=2.345 E(BOND)=597.488 E(ANGL)=286.911 | | E(DIHE)=1111.994 E(IMPR)=78.154 E(VDW )=1128.543 E(ELEC)=-28266.556 | | E(HARM)=3.003 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=17.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-25075.247 grad(E)=2.570 E(BOND)=613.747 E(ANGL)=304.021 | | E(DIHE)=1109.643 E(IMPR)=78.957 E(VDW )=1127.894 E(ELEC)=-28339.771 | | E(HARM)=7.149 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=16.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-25076.382 grad(E)=2.171 E(BOND)=607.170 E(ANGL)=299.882 | | E(DIHE)=1109.962 E(IMPR)=78.753 E(VDW )=1127.858 E(ELEC)=-28328.903 | | E(HARM)=6.385 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=16.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-25113.465 grad(E)=1.944 E(BOND)=587.667 E(ANGL)=306.682 | | E(DIHE)=1108.082 E(IMPR)=79.717 E(VDW )=1130.126 E(ELEC)=-28356.907 | | E(HARM)=10.451 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=16.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25114.443 grad(E)=2.267 E(BOND)=588.217 E(ANGL)=308.938 | | E(DIHE)=1107.747 E(IMPR)=79.966 E(VDW )=1130.686 E(ELEC)=-28362.251 | | E(HARM)=11.388 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=16.557 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-25154.951 grad(E)=2.297 E(BOND)=560.608 E(ANGL)=312.803 | | E(DIHE)=1106.622 E(IMPR)=82.070 E(VDW )=1136.193 E(ELEC)=-28391.381 | | E(HARM)=18.248 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=16.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-25155.159 grad(E)=2.465 E(BOND)=560.624 E(ANGL)=313.538 | | E(DIHE)=1106.548 E(IMPR)=82.257 E(VDW )=1136.680 E(ELEC)=-28393.629 | | E(HARM)=18.869 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=16.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-25204.193 grad(E)=2.167 E(BOND)=549.178 E(ANGL)=326.351 | | E(DIHE)=1104.027 E(IMPR)=85.176 E(VDW )=1141.072 E(ELEC)=-28457.721 | | E(HARM)=29.129 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=16.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-25206.243 grad(E)=2.640 E(BOND)=553.198 E(ANGL)=331.717 | | E(DIHE)=1103.465 E(IMPR)=85.998 E(VDW )=1142.480 E(ELEC)=-28473.920 | | E(HARM)=32.197 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=16.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 843081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-25267.029 grad(E)=2.278 E(BOND)=541.559 E(ANGL)=344.338 | | E(DIHE)=1100.735 E(IMPR)=90.458 E(VDW )=1149.546 E(ELEC)=-28561.966 | | E(HARM)=49.786 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=16.667 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-25269.237 grad(E)=2.739 E(BOND)=546.552 E(ANGL)=349.916 | | E(DIHE)=1100.210 E(IMPR)=91.596 E(VDW )=1151.571 E(ELEC)=-28582.450 | | E(HARM)=54.562 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=16.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-25317.494 grad(E)=3.061 E(BOND)=579.081 E(ANGL)=369.710 | | E(DIHE)=1099.240 E(IMPR)=97.945 E(VDW )=1164.232 E(ELEC)=-28730.443 | | E(HARM)=83.588 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=16.286 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-25320.335 grad(E)=2.419 E(BOND)=563.843 E(ANGL)=363.991 | | E(DIHE)=1099.364 E(IMPR)=96.648 E(VDW )=1161.520 E(ELEC)=-28702.010 | | E(HARM)=77.450 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=16.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-25366.311 grad(E)=2.285 E(BOND)=599.191 E(ANGL)=376.191 | | E(DIHE)=1097.006 E(IMPR)=99.999 E(VDW )=1169.283 E(ELEC)=-28824.102 | | E(HARM)=98.076 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=15.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-25367.387 grad(E)=2.653 E(BOND)=610.922 E(ANGL)=379.305 | | E(DIHE)=1096.599 E(IMPR)=100.644 E(VDW )=1170.824 E(ELEC)=-28845.956 | | E(HARM)=102.082 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=15.365 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-25428.398 grad(E)=2.391 E(BOND)=637.644 E(ANGL)=385.776 | | E(DIHE)=1092.664 E(IMPR)=103.821 E(VDW )=1181.131 E(ELEC)=-28975.971 | | E(HARM)=129.667 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=14.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25434.359 grad(E)=3.217 E(BOND)=663.297 E(ANGL)=392.167 | | E(DIHE)=1091.038 E(IMPR)=105.391 E(VDW )=1186.145 E(ELEC)=-29032.162 | | E(HARM)=142.826 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=13.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-25509.514 grad(E)=2.518 E(BOND)=669.909 E(ANGL)=403.339 | | E(DIHE)=1086.976 E(IMPR)=109.757 E(VDW )=1203.998 E(ELEC)=-29190.804 | | E(HARM)=190.662 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=12.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-25510.560 grad(E)=2.813 E(BOND)=676.909 E(ANGL)=406.491 | | E(DIHE)=1086.472 E(IMPR)=110.436 E(VDW )=1206.707 E(ELEC)=-29212.237 | | E(HARM)=197.727 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=12.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-25568.927 grad(E)=2.691 E(BOND)=649.335 E(ANGL)=429.343 | | E(DIHE)=1082.859 E(IMPR)=113.282 E(VDW )=1221.631 E(ELEC)=-29325.317 | | E(HARM)=244.167 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=12.767 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-25568.932 grad(E)=2.715 E(BOND)=649.460 E(ANGL)=429.642 | | E(DIHE)=1082.828 E(IMPR)=113.311 E(VDW )=1221.785 E(ELEC)=-29326.362 | | E(HARM)=244.622 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=12.768 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-25617.130 grad(E)=2.719 E(BOND)=600.940 E(ANGL)=435.273 | | E(DIHE)=1079.659 E(IMPR)=114.544 E(VDW )=1239.616 E(ELEC)=-29394.309 | | E(HARM)=290.673 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=12.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-25617.733 grad(E)=2.438 E(BOND)=601.646 E(ANGL)=433.908 | | E(DIHE)=1079.963 E(IMPR)=114.392 E(VDW )=1237.675 E(ELEC)=-29387.433 | | E(HARM)=285.813 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=12.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-25661.500 grad(E)=2.156 E(BOND)=570.311 E(ANGL)=424.110 | | E(DIHE)=1078.984 E(IMPR)=113.538 E(VDW )=1252.407 E(ELEC)=-29435.448 | | E(HARM)=318.324 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=13.341 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-25662.126 grad(E)=2.414 E(BOND)=570.043 E(ANGL)=423.552 | | E(DIHE)=1078.862 E(IMPR)=113.463 E(VDW )=1254.527 E(ELEC)=-29441.947 | | E(HARM)=322.905 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=13.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 844254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-25709.270 grad(E)=2.344 E(BOND)=570.445 E(ANGL)=412.271 | | E(DIHE)=1077.303 E(IMPR)=111.230 E(VDW )=1270.436 E(ELEC)=-29527.885 | | E(HARM)=359.767 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=14.148 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-25709.706 grad(E)=2.570 E(BOND)=573.575 E(ANGL)=411.969 | | E(DIHE)=1077.149 E(IMPR)=111.056 E(VDW )=1272.248 E(ELEC)=-29536.999 | | E(HARM)=363.867 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=14.243 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-25748.813 grad(E)=2.609 E(BOND)=596.532 E(ANGL)=388.125 | | E(DIHE)=1075.243 E(IMPR)=109.376 E(VDW )=1292.349 E(ELEC)=-29638.345 | | E(HARM)=407.129 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=15.519 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-25750.185 grad(E)=2.187 E(BOND)=587.880 E(ANGL)=390.362 | | E(DIHE)=1075.519 E(IMPR)=109.539 E(VDW )=1289.050 E(ELEC)=-29622.563 | | E(HARM)=400.120 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=15.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-25781.906 grad(E)=1.774 E(BOND)=607.150 E(ANGL)=377.065 | | E(DIHE)=1074.979 E(IMPR)=109.499 E(VDW )=1303.657 E(ELEC)=-29699.975 | | E(HARM)=425.917 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=16.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-25782.310 grad(E)=1.956 E(BOND)=612.195 E(ANGL)=375.993 | | E(DIHE)=1074.920 E(IMPR)=109.532 E(VDW )=1305.583 E(ELEC)=-29709.785 | | E(HARM)=429.300 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=16.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-25802.816 grad(E)=2.123 E(BOND)=639.161 E(ANGL)=369.786 | | E(DIHE)=1074.088 E(IMPR)=110.060 E(VDW )=1318.624 E(ELEC)=-29786.570 | | E(HARM)=451.097 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=17.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-25803.465 grad(E)=1.815 E(BOND)=632.349 E(ANGL)=370.164 | | E(DIHE)=1074.206 E(IMPR)=109.953 E(VDW )=1316.611 E(ELEC)=-29775.092 | | E(HARM)=447.755 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=17.637 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-25826.965 grad(E)=1.527 E(BOND)=638.888 E(ANGL)=365.378 | | E(DIHE)=1072.856 E(IMPR)=110.873 E(VDW )=1320.963 E(ELEC)=-29818.370 | | E(HARM)=461.692 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=18.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 8689 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 8689 atoms have been selected out of 8689 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3378 atoms have been selected out of 8689 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.28042 -5.16706 -9.39192 velocity [A/ps] : -0.00231 0.00997 0.01200 ang. mom. [amu A/ps] :-190080.29666-128551.58317 36341.59059 kin. ener. [Kcal/mol] : 0.12910 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.28042 -5.16706 -9.39192 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)=-23703.985 E(kin)=2584.672 temperature=99.794 | | Etotal =-26288.656 grad(E)=1.559 E(BOND)=638.888 E(ANGL)=365.378 | | E(DIHE)=1072.856 E(IMPR)=110.873 E(VDW )=1320.963 E(ELEC)=-29818.370 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=18.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 845479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21344.707 E(kin)=2289.377 temperature=88.393 | | Etotal =-23634.083 grad(E)=16.342 E(BOND)=1385.298 E(ANGL)=949.220 | | E(DIHE)=1064.338 E(IMPR)=144.563 E(VDW )=1264.826 E(ELEC)=-29326.663 | | E(HARM)=855.162 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=22.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22230.548 E(kin)=2209.943 temperature=85.326 | | Etotal =-24440.491 grad(E)=13.406 E(BOND)=1102.770 E(ANGL)=770.745 | | E(DIHE)=1069.007 E(IMPR)=130.266 E(VDW )=1371.268 E(ELEC)=-29566.196 | | E(HARM)=652.791 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=23.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=748.577 E(kin)=263.177 temperature=10.161 | | Etotal =612.151 grad(E)=2.376 E(BOND)=142.117 E(ANGL)=126.728 | | E(DIHE)=2.538 E(IMPR)=7.941 E(VDW )=69.753 E(ELEC)=178.077 | | E(HARM)=296.098 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=4.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 846482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21703.821 E(kin)=2623.610 temperature=101.297 | | Etotal =-24327.431 grad(E)=15.341 E(BOND)=1037.146 E(ANGL)=941.767 | | E(DIHE)=1060.149 E(IMPR)=163.121 E(VDW )=1421.516 E(ELEC)=-29744.415 | | E(HARM)=764.407 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=20.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21473.298 E(kin)=2661.013 temperature=102.742 | | Etotal =-24134.312 grad(E)=14.602 E(BOND)=1158.214 E(ANGL)=872.647 | | E(DIHE)=1065.121 E(IMPR)=156.680 E(VDW )=1362.086 E(ELEC)=-29632.928 | | E(HARM)=856.802 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=21.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.411 E(kin)=179.788 temperature=6.942 | | Etotal =218.753 grad(E)=1.549 E(BOND)=122.251 E(ANGL)=94.073 | | E(DIHE)=4.461 E(IMPR)=4.922 E(VDW )=42.528 E(ELEC)=147.021 | | E(HARM)=51.371 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=1.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21851.923 E(kin)=2435.478 temperature=94.034 | | Etotal =-24287.402 grad(E)=14.004 E(BOND)=1130.492 E(ANGL)=821.696 | | E(DIHE)=1067.064 E(IMPR)=143.473 E(VDW )=1366.677 E(ELEC)=-29599.562 | | E(HARM)=754.796 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=22.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=656.346 E(kin)=318.840 temperature=12.310 | | Etotal =484.487 grad(E)=2.093 E(BOND)=135.424 E(ANGL)=122.682 | | E(DIHE)=4.117 E(IMPR)=14.767 E(VDW )=57.949 E(ELEC)=166.663 | | E(HARM)=235.715 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=3.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 845248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 845205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21716.049 E(kin)=2703.706 temperature=104.390 | | Etotal =-24419.755 grad(E)=13.293 E(BOND)=1135.586 E(ANGL)=771.012 | | E(DIHE)=1072.605 E(IMPR)=152.122 E(VDW )=1292.289 E(ELEC)=-29643.376 | | E(HARM)=771.699 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=23.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21721.740 E(kin)=2594.217 temperature=100.163 | | Etotal =-24315.957 grad(E)=14.191 E(BOND)=1137.283 E(ANGL)=843.946 | | E(DIHE)=1065.778 E(IMPR)=157.082 E(VDW )=1389.312 E(ELEC)=-29703.599 | | E(HARM)=764.286 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=24.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.625 E(kin)=143.773 temperature=5.551 | | Etotal =137.888 grad(E)=1.228 E(BOND)=101.967 E(ANGL)=64.184 | | E(DIHE)=3.382 E(IMPR)=3.530 E(VDW )=45.485 E(ELEC)=52.453 | | E(HARM)=6.185 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=1.427 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21808.529 E(kin)=2488.391 temperature=96.077 | | Etotal =-24296.920 grad(E)=14.066 E(BOND)=1132.756 E(ANGL)=829.113 | | E(DIHE)=1066.635 E(IMPR)=148.009 E(VDW )=1374.222 E(ELEC)=-29634.241 | | E(HARM)=757.959 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=23.034 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=539.538 E(kin)=283.306 temperature=10.938 | | Etotal =403.737 grad(E)=1.852 E(BOND)=125.310 E(ANGL)=107.318 | | E(DIHE)=3.934 E(IMPR)=13.809 E(VDW )=55.156 E(ELEC)=147.784 | | E(HARM)=192.545 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=3.227 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 845554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21802.239 E(kin)=2503.436 temperature=96.658 | | Etotal =-24305.675 grad(E)=14.483 E(BOND)=1209.639 E(ANGL)=833.229 | | E(DIHE)=1080.873 E(IMPR)=149.303 E(VDW )=1412.005 E(ELEC)=-29777.533 | | E(HARM)=761.629 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=20.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21752.658 E(kin)=2602.436 temperature=100.480 | | Etotal =-24355.094 grad(E)=14.189 E(BOND)=1121.352 E(ANGL)=820.626 | | E(DIHE)=1076.633 E(IMPR)=149.705 E(VDW )=1342.366 E(ELEC)=-29674.252 | | E(HARM)=779.055 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=24.053 | | 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)=22.758 E(kin)=103.580 temperature=3.999 | | Etotal =99.331 grad(E)=0.697 E(BOND)=76.002 E(ANGL)=41.595 | | E(DIHE)=3.280 E(IMPR)=1.713 E(VDW )=48.659 E(ELEC)=61.908 | | E(HARM)=14.076 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=2.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21794.561 E(kin)=2516.903 temperature=97.178 | | Etotal =-24311.464 grad(E)=14.097 E(BOND)=1129.905 E(ANGL)=826.991 | | E(DIHE)=1069.135 E(IMPR)=148.433 E(VDW )=1366.258 E(ELEC)=-29644.244 | | E(HARM)=763.233 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=23.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=468.018 E(kin)=255.573 temperature=9.868 | | Etotal =354.054 grad(E)=1.642 E(BOND)=115.088 E(ANGL)=95.309 | | E(DIHE)=5.748 E(IMPR)=12.012 E(VDW )=55.352 E(ELEC)=132.810 | | E(HARM)=167.148 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=3.055 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.28007 -5.16616 -9.38999 velocity [A/ps] : 0.00821 -0.00442 -0.00204 ang. mom. [amu A/ps] : -50195.37760-186562.74256 103644.66026 kin. ener. [Kcal/mol] : 0.04733 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: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3378 atoms have been selected out of 8689 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.28007 -5.16616 -9.38999 velocity [A/ps] : -0.01045 0.00426 0.01462 ang. mom. [amu A/ps] : 115676.14093-111171.51753 167541.89997 kin. ener. [Kcal/mol] : 0.17699 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.28007 -5.16616 -9.38999 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)=-19865.585 E(kin)=5201.719 temperature=200.838 | | Etotal =-25067.304 grad(E)=14.198 E(BOND)=1209.639 E(ANGL)=833.229 | | E(DIHE)=1080.873 E(IMPR)=149.303 E(VDW )=1412.005 E(ELEC)=-29777.533 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=20.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 846346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16429.923 E(kin)=4829.124 temperature=186.452 | | Etotal =-21259.047 grad(E)=23.647 E(BOND)=2285.540 E(ANGL)=1527.022 | | E(DIHE)=1082.115 E(IMPR)=176.096 E(VDW )=1272.960 E(ELEC)=-29182.873 | | E(HARM)=1540.626 E(CDIH)=8.247 E(NCS )=0.000 E(NOE )=31.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17773.563 E(kin)=4617.748 temperature=178.291 | | Etotal =-22391.311 grad(E)=21.185 E(BOND)=1861.775 E(ANGL)=1338.553 | | E(DIHE)=1084.016 E(IMPR)=159.792 E(VDW )=1431.987 E(ELEC)=-29518.272 | | E(HARM)=1214.324 E(CDIH)=7.881 E(NCS )=0.000 E(NOE )=28.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1113.148 E(kin)=324.696 temperature=12.536 | | Etotal =928.121 grad(E)=1.864 E(BOND)=191.451 E(ANGL)=161.063 | | E(DIHE)=1.632 E(IMPR)=7.105 E(VDW )=94.537 E(ELEC)=205.071 | | E(HARM)=532.203 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=4.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 847045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16587.190 E(kin)=5213.607 temperature=201.297 | | Etotal =-21800.797 grad(E)=23.577 E(BOND)=1924.745 E(ANGL)=1563.000 | | E(DIHE)=1074.600 E(IMPR)=181.726 E(VDW )=1548.850 E(ELEC)=-29494.674 | | E(HARM)=1353.596 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=37.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16466.894 E(kin)=5218.360 temperature=201.481 | | Etotal =-21685.254 grad(E)=22.697 E(BOND)=2017.198 E(ANGL)=1462.415 | | E(DIHE)=1080.267 E(IMPR)=179.961 E(VDW )=1412.550 E(ELEC)=-29323.790 | | E(HARM)=1444.449 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=31.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.295 E(kin)=179.969 temperature=6.949 | | Etotal =186.336 grad(E)=1.081 E(BOND)=120.814 E(ANGL)=100.905 | | E(DIHE)=2.507 E(IMPR)=1.385 E(VDW )=85.978 E(ELEC)=143.746 | | E(HARM)=39.275 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=5.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17120.228 E(kin)=4918.054 temperature=189.886 | | Etotal =-22038.283 grad(E)=21.941 E(BOND)=1939.486 E(ANGL)=1400.484 | | E(DIHE)=1082.141 E(IMPR)=169.876 E(VDW )=1422.268 E(ELEC)=-29421.031 | | E(HARM)=1329.386 E(CDIH)=9.211 E(NCS )=0.000 E(NOE )=29.895 | | 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 100 steps ----------------------- | E(kin)+E(total)=1023.709 E(kin)=398.863 temperature=15.400 | | Etotal =756.766 grad(E)=1.701 E(BOND)=177.943 E(ANGL)=147.977 | | E(DIHE)=2.826 E(IMPR)=11.309 E(VDW )=90.880 E(ELEC)=202.026 | | E(HARM)=394.501 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=5.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 846881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16586.929 E(kin)=5205.200 temperature=200.973 | | Etotal =-21792.129 grad(E)=22.121 E(BOND)=1990.688 E(ANGL)=1402.347 | | E(DIHE)=1076.833 E(IMPR)=179.563 E(VDW )=1391.597 E(ELEC)=-29317.838 | | E(HARM)=1439.779 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=38.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16639.548 E(kin)=5177.388 temperature=199.899 | | Etotal =-21816.936 grad(E)=22.455 E(BOND)=1991.448 E(ANGL)=1435.195 | | E(DIHE)=1076.052 E(IMPR)=177.521 E(VDW )=1447.056 E(ELEC)=-29381.287 | | E(HARM)=1396.405 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=31.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.092 E(kin)=145.276 temperature=5.609 | | Etotal =143.960 grad(E)=0.892 E(BOND)=95.937 E(ANGL)=79.159 | | E(DIHE)=1.782 E(IMPR)=2.880 E(VDW )=47.049 E(ELEC)=40.961 | | E(HARM)=41.949 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=4.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16960.001 E(kin)=5004.499 temperature=193.223 | | Etotal =-21964.500 grad(E)=22.112 E(BOND)=1956.807 E(ANGL)=1412.054 | | E(DIHE)=1080.112 E(IMPR)=172.425 E(VDW )=1430.531 E(ELEC)=-29407.783 | | E(HARM)=1351.726 E(CDIH)=9.092 E(NCS )=0.000 E(NOE )=30.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=866.176 E(kin)=357.829 temperature=13.816 | | Etotal =632.133 grad(E)=1.501 E(BOND)=157.407 E(ANGL)=130.209 | | E(DIHE)=3.824 E(IMPR)=10.051 E(VDW )=79.878 E(ELEC)=167.690 | | E(HARM)=324.559 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=4.894 | | 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 847077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16755.937 E(kin)=5313.271 temperature=205.145 | | Etotal =-22069.208 grad(E)=21.569 E(BOND)=1944.392 E(ANGL)=1325.280 | | E(DIHE)=1080.410 E(IMPR)=169.259 E(VDW )=1443.570 E(ELEC)=-29394.928 | | E(HARM)=1319.667 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=32.155 | | 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)=-16659.865 E(kin)=5212.312 temperature=201.247 | | Etotal =-21872.177 grad(E)=22.433 E(BOND)=1990.783 E(ANGL)=1436.881 | | E(DIHE)=1079.303 E(IMPR)=178.621 E(VDW )=1429.738 E(ELEC)=-29410.847 | | E(HARM)=1381.108 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=33.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.238 E(kin)=110.610 temperature=4.271 | | Etotal =118.438 grad(E)=0.709 E(BOND)=78.224 E(ANGL)=64.254 | | E(DIHE)=2.302 E(IMPR)=3.352 E(VDW )=18.059 E(ELEC)=41.244 | | E(HARM)=31.479 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=2.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16884.967 E(kin)=5056.452 temperature=195.229 | | Etotal =-21941.419 grad(E)=22.192 E(BOND)=1965.301 E(ANGL)=1418.261 | | E(DIHE)=1079.910 E(IMPR)=173.974 E(VDW )=1430.333 E(ELEC)=-29408.549 | | E(HARM)=1359.071 E(CDIH)=9.089 E(NCS )=0.000 E(NOE )=31.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=761.627 E(kin)=327.395 temperature=12.641 | | Etotal =552.086 grad(E)=1.355 E(BOND)=142.580 E(ANGL)=117.744 | | E(DIHE)=3.523 E(IMPR)=9.261 E(VDW )=69.764 E(ELEC)=146.686 | | E(HARM)=281.804 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=4.547 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27821 -5.16519 -9.39019 velocity [A/ps] : -0.00318 0.03820 -0.00689 ang. mom. [amu A/ps] :-271884.22360 170451.97937 30125.40985 kin. ener. [Kcal/mol] : 0.78747 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: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3378 atoms have been selected out of 8689 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27821 -5.16519 -9.39019 velocity [A/ps] : -0.00381 0.00678 -0.03540 ang. mom. [amu A/ps] : 54103.94401 -79846.02853 50304.38601 kin. ener. [Kcal/mol] : 0.68216 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27821 -5.16519 -9.39019 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)=-15607.504 E(kin)=7781.371 temperature=300.438 | | Etotal =-23388.876 grad(E)=21.143 E(BOND)=1944.392 E(ANGL)=1325.280 | | E(DIHE)=1080.410 E(IMPR)=169.259 E(VDW )=1443.570 E(ELEC)=-29394.928 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=32.155 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 847128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11206.831 E(kin)=7443.830 temperature=287.406 | | Etotal =-18650.662 grad(E)=29.303 E(BOND)=3124.160 E(ANGL)=2105.450 | | E(DIHE)=1088.100 E(IMPR)=199.548 E(VDW )=1245.305 E(ELEC)=-28639.300 | | E(HARM)=2175.214 E(CDIH)=12.698 E(NCS )=0.000 E(NOE )=38.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13006.964 E(kin)=7048.245 temperature=272.132 | | Etotal =-20055.209 grad(E)=27.103 E(BOND)=2691.305 E(ANGL)=1888.265 | | E(DIHE)=1083.029 E(IMPR)=181.322 E(VDW )=1442.380 E(ELEC)=-29080.836 | | E(HARM)=1690.969 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=37.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1445.489 E(kin)=373.257 temperature=14.411 | | Etotal =1243.023 grad(E)=1.785 E(BOND)=229.371 E(ANGL)=188.779 | | E(DIHE)=3.555 E(IMPR)=10.922 E(VDW )=130.316 E(ELEC)=282.870 | | E(HARM)=739.412 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=5.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 848160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11190.889 E(kin)=7776.372 temperature=300.245 | | Etotal =-18967.260 grad(E)=29.677 E(BOND)=2928.483 E(ANGL)=2167.088 | | E(DIHE)=1082.364 E(IMPR)=197.551 E(VDW )=1574.494 E(ELEC)=-28964.036 | | E(HARM)=1982.791 E(CDIH)=16.220 E(NCS )=0.000 E(NOE )=47.785 | | 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)=-11154.844 E(kin)=7778.713 temperature=300.336 | | Etotal =-18933.556 grad(E)=28.886 E(BOND)=2943.024 E(ANGL)=2087.367 | | E(DIHE)=1085.412 E(IMPR)=195.103 E(VDW )=1384.935 E(ELEC)=-28710.066 | | E(HARM)=2034.333 E(CDIH)=11.576 E(NCS )=0.000 E(NOE )=34.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.908 E(kin)=159.463 temperature=6.157 | | Etotal =156.608 grad(E)=0.784 E(BOND)=112.794 E(ANGL)=102.045 | | E(DIHE)=3.214 E(IMPR)=3.206 E(VDW )=92.972 E(ELEC)=133.251 | | E(HARM)=37.541 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=4.374 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12080.904 E(kin)=7413.479 temperature=286.234 | | Etotal =-19494.383 grad(E)=27.995 E(BOND)=2817.165 E(ANGL)=1987.816 | | E(DIHE)=1084.221 E(IMPR)=188.212 E(VDW )=1413.657 E(ELEC)=-28895.451 | | E(HARM)=1862.651 E(CDIH)=11.304 E(NCS )=0.000 E(NOE )=36.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1379.345 E(kin)=464.511 temperature=17.935 | | Etotal =1048.495 grad(E)=1.642 E(BOND)=220.244 E(ANGL)=181.482 | | E(DIHE)=3.592 E(IMPR)=10.596 E(VDW )=116.782 E(ELEC)=288.537 | | E(HARM)=550.949 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=4.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 848126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11398.480 E(kin)=7743.795 temperature=298.988 | | Etotal =-19142.275 grad(E)=28.645 E(BOND)=2912.667 E(ANGL)=2024.786 | | E(DIHE)=1079.823 E(IMPR)=179.421 E(VDW )=1425.402 E(ELEC)=-28814.880 | | E(HARM)=2000.037 E(CDIH)=9.809 E(NCS )=0.000 E(NOE )=40.660 | | 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)=-11359.993 E(kin)=7800.915 temperature=301.193 | | Etotal =-19160.908 grad(E)=28.671 E(BOND)=2914.847 E(ANGL)=2019.849 | | E(DIHE)=1083.315 E(IMPR)=184.371 E(VDW )=1495.261 E(ELEC)=-28857.475 | | E(HARM)=1942.619 E(CDIH)=13.144 E(NCS )=0.000 E(NOE )=43.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.258 E(kin)=136.338 temperature=5.264 | | Etotal =133.304 grad(E)=0.683 E(BOND)=83.707 E(ANGL)=75.235 | | E(DIHE)=2.586 E(IMPR)=3.843 E(VDW )=75.806 E(ELEC)=69.339 | | E(HARM)=24.188 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=7.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11840.600 E(kin)=7542.624 temperature=291.220 | | Etotal =-19383.224 grad(E)=28.220 E(BOND)=2849.726 E(ANGL)=1998.494 | | E(DIHE)=1083.919 E(IMPR)=186.932 E(VDW )=1440.859 E(ELEC)=-28882.792 | | E(HARM)=1889.307 E(CDIH)=11.918 E(NCS )=0.000 E(NOE )=38.414 | | 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 150 steps ----------------------- | E(kin)+E(total)=1177.009 E(kin)=428.252 temperature=16.535 | | Etotal =873.802 grad(E)=1.433 E(BOND)=191.818 E(ANGL)=155.151 | | E(DIHE)=3.319 E(IMPR)=9.113 E(VDW )=111.747 E(ELEC)=239.636 | | E(HARM)=451.641 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=6.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 847413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11479.740 E(kin)=7969.912 temperature=307.718 | | Etotal =-19449.652 grad(E)=27.638 E(BOND)=2838.610 E(ANGL)=1944.719 | | E(DIHE)=1093.473 E(IMPR)=185.616 E(VDW )=1441.155 E(ELEC)=-28886.902 | | E(HARM)=1882.401 E(CDIH)=15.225 E(NCS )=0.000 E(NOE )=36.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11393.547 E(kin)=7788.809 temperature=300.726 | | Etotal =-19182.356 grad(E)=28.596 E(BOND)=2910.785 E(ANGL)=2045.932 | | E(DIHE)=1090.002 E(IMPR)=185.462 E(VDW )=1423.641 E(ELEC)=-28873.881 | | E(HARM)=1982.189 E(CDIH)=12.020 E(NCS )=0.000 E(NOE )=41.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.645 E(kin)=94.376 temperature=3.644 | | Etotal =104.039 grad(E)=0.508 E(BOND)=70.481 E(ANGL)=56.586 | | E(DIHE)=5.037 E(IMPR)=5.653 E(VDW )=13.945 E(ELEC)=45.315 | | E(HARM)=59.211 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=2.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11728.837 E(kin)=7604.170 temperature=293.597 | | Etotal =-19333.007 grad(E)=28.314 E(BOND)=2864.990 E(ANGL)=2010.353 | | E(DIHE)=1085.440 E(IMPR)=186.564 E(VDW )=1436.554 E(ELEC)=-28880.564 | | E(HARM)=1912.528 E(CDIH)=11.943 E(NCS )=0.000 E(NOE )=39.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1037.618 E(kin)=388.768 temperature=15.010 | | Etotal =763.491 grad(E)=1.277 E(BOND)=171.862 E(ANGL)=138.839 | | E(DIHE)=4.641 E(IMPR)=8.407 E(VDW )=97.312 E(ELEC)=208.800 | | E(HARM)=394.308 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=6.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27827 -5.16439 -9.38629 velocity [A/ps] : -0.01181 -0.02576 0.04265 ang. mom. [amu A/ps] : 71580.64983 -80236.66992 39558.37393 kin. ener. [Kcal/mol] : 1.36140 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: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3378 atoms have been selected out of 8689 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27827 -5.16439 -9.38629 velocity [A/ps] : 0.00108 -0.00713 -0.00752 ang. mom. [amu A/ps] :-243098.98876 109946.73210 -6753.33077 kin. ener. [Kcal/mol] : 0.05632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27827 -5.16439 -9.38629 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)=-10881.020 E(kin)=10451.033 temperature=403.514 | | Etotal =-21332.053 grad(E)=27.108 E(BOND)=2838.610 E(ANGL)=1944.719 | | E(DIHE)=1093.473 E(IMPR)=185.616 E(VDW )=1441.155 E(ELEC)=-28886.902 | | E(HARM)=0.000 E(CDIH)=15.225 E(NCS )=0.000 E(NOE )=36.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 847364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5918.438 E(kin)=9986.241 temperature=385.568 | | Etotal =-15904.680 grad(E)=34.332 E(BOND)=4007.306 E(ANGL)=2744.231 | | E(DIHE)=1088.879 E(IMPR)=221.115 E(VDW )=1167.526 E(ELEC)=-28022.089 | | E(HARM)=2834.617 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=39.094 | | 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)=-8035.041 E(kin)=9542.666 temperature=368.442 | | Etotal =-17577.708 grad(E)=32.065 E(BOND)=3520.011 E(ANGL)=2514.111 | | E(DIHE)=1090.084 E(IMPR)=201.408 E(VDW )=1418.373 E(ELEC)=-28566.452 | | E(HARM)=2182.689 E(CDIH)=14.821 E(NCS )=0.000 E(NOE )=47.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1681.036 E(kin)=418.849 temperature=16.172 | | Etotal =1500.244 grad(E)=1.654 E(BOND)=268.436 E(ANGL)=196.546 | | E(DIHE)=2.020 E(IMPR)=12.016 E(VDW )=150.763 E(ELEC)=309.779 | | E(HARM)=959.887 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=4.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 848868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5914.001 E(kin)=10334.759 temperature=399.025 | | Etotal =-16248.760 grad(E)=34.451 E(BOND)=3786.116 E(ANGL)=2876.087 | | E(DIHE)=1077.563 E(IMPR)=218.367 E(VDW )=1544.115 E(ELEC)=-28364.570 | | E(HARM)=2540.082 E(CDIH)=16.574 E(NCS )=0.000 E(NOE )=56.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5842.311 E(kin)=10369.123 temperature=400.351 | | Etotal =-16211.433 grad(E)=33.852 E(BOND)=3834.094 E(ANGL)=2734.755 | | E(DIHE)=1084.330 E(IMPR)=220.869 E(VDW )=1327.695 E(ELEC)=-28091.997 | | E(HARM)=2616.342 E(CDIH)=17.298 E(NCS )=0.000 E(NOE )=45.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.059 E(kin)=158.988 temperature=6.139 | | Etotal =162.637 grad(E)=0.729 E(BOND)=99.718 E(ANGL)=102.405 | | E(DIHE)=6.640 E(IMPR)=4.388 E(VDW )=124.239 E(ELEC)=121.731 | | E(HARM)=75.039 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=7.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6938.676 E(kin)=9955.894 temperature=384.397 | | Etotal =-16894.570 grad(E)=32.958 E(BOND)=3677.053 E(ANGL)=2624.433 | | E(DIHE)=1087.207 E(IMPR)=211.139 E(VDW )=1373.034 E(ELEC)=-28329.225 | | E(HARM)=2399.515 E(CDIH)=16.059 E(NCS )=0.000 E(NOE )=46.214 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1617.357 E(kin)=520.685 temperature=20.104 | | Etotal =1266.992 grad(E)=1.559 E(BOND)=256.248 E(ANGL)=191.649 | | E(DIHE)=5.689 E(IMPR)=13.285 E(VDW )=145.389 E(ELEC)=334.167 | | E(HARM)=714.507 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=6.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 848349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6068.819 E(kin)=10291.835 temperature=397.367 | | Etotal =-16360.654 grad(E)=33.421 E(BOND)=3785.820 E(ANGL)=2721.281 | | E(DIHE)=1093.628 E(IMPR)=209.887 E(VDW )=1357.206 E(ELEC)=-28093.340 | | E(HARM)=2506.625 E(CDIH)=11.995 E(NCS )=0.000 E(NOE )=46.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6044.478 E(kin)=10381.281 temperature=400.821 | | Etotal =-16425.759 grad(E)=33.691 E(BOND)=3803.559 E(ANGL)=2715.860 | | E(DIHE)=1082.429 E(IMPR)=209.465 E(VDW )=1483.762 E(ELEC)=-28265.816 | | E(HARM)=2483.295 E(CDIH)=16.546 E(NCS )=0.000 E(NOE )=45.141 | | 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 50 steps ----------------------- | E(kin)+E(total)=76.672 E(kin)=137.005 temperature=5.290 | | Etotal =144.456 grad(E)=0.613 E(BOND)=80.973 E(ANGL)=93.038 | | E(DIHE)=5.648 E(IMPR)=5.513 E(VDW )=79.206 E(ELEC)=79.353 | | E(HARM)=35.915 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=3.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6640.610 E(kin)=10097.690 temperature=389.871 | | Etotal =-16738.300 grad(E)=33.203 E(BOND)=3719.221 E(ANGL)=2654.909 | | E(DIHE)=1085.615 E(IMPR)=210.581 E(VDW )=1409.943 E(ELEC)=-28308.089 | | E(HARM)=2427.442 E(CDIH)=16.222 E(NCS )=0.000 E(NOE )=45.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1386.918 E(kin)=476.666 temperature=18.404 | | Etotal =1061.120 grad(E)=1.366 E(BOND)=222.524 E(ANGL)=170.966 | | E(DIHE)=6.106 E(IMPR)=11.332 E(VDW )=137.505 E(ELEC)=278.276 | | E(HARM)=585.095 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=5.784 | | 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 847511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6099.299 E(kin)=10599.212 temperature=409.235 | | Etotal =-16698.511 grad(E)=32.960 E(BOND)=3758.229 E(ANGL)=2556.630 | | E(DIHE)=1102.503 E(IMPR)=215.618 E(VDW )=1448.947 E(ELEC)=-28267.381 | | E(HARM)=2420.469 E(CDIH)=18.126 E(NCS )=0.000 E(NOE )=48.350 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6032.748 E(kin)=10373.843 temperature=400.534 | | Etotal =-16406.591 grad(E)=33.702 E(BOND)=3812.224 E(ANGL)=2684.498 | | E(DIHE)=1101.267 E(IMPR)=217.807 E(VDW )=1368.477 E(ELEC)=-28181.335 | | E(HARM)=2527.539 E(CDIH)=16.697 E(NCS )=0.000 E(NOE )=46.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.619 E(kin)=115.914 temperature=4.475 | | Etotal =121.801 grad(E)=0.576 E(BOND)=80.521 E(ANGL)=75.392 | | E(DIHE)=3.251 E(IMPR)=3.674 E(VDW )=50.910 E(ELEC)=92.802 | | E(HARM)=37.414 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=5.793 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6488.645 E(kin)=10166.728 temperature=392.537 | | Etotal =-16655.373 grad(E)=33.327 E(BOND)=3742.472 E(ANGL)=2662.306 | | E(DIHE)=1089.528 E(IMPR)=212.387 E(VDW )=1399.577 E(ELEC)=-28276.400 | | E(HARM)=2452.466 E(CDIH)=16.340 E(NCS )=0.000 E(NOE )=45.951 | | 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 200 steps ----------------------- | E(kin)+E(total)=1229.652 E(kin)=433.666 temperature=16.744 | | Etotal =932.106 grad(E)=1.236 E(BOND)=200.949 E(ANGL)=153.320 | | E(DIHE)=8.749 E(IMPR)=10.463 E(VDW )=123.090 E(ELEC)=251.483 | | E(HARM)=508.902 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=5.789 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27491 -5.16330 -9.39099 velocity [A/ps] : 0.00355 0.05035 -0.00024 ang. mom. [amu A/ps] : 102363.22952-370965.75505 -85562.00322 kin. ener. [Kcal/mol] : 1.32276 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: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3378 atoms have been selected out of 8689 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27491 -5.16330 -9.39099 velocity [A/ps] : 0.02029 -0.01271 0.02000 ang. mom. [amu A/ps] : -93953.83102 620078.64572-124695.43528 kin. ener. [Kcal/mol] : 0.50515 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27491 -5.16330 -9.39099 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)=-6277.454 E(kin)=12841.526 temperature=495.811 | | Etotal =-19118.980 grad(E)=32.465 E(BOND)=3758.229 E(ANGL)=2556.630 | | E(DIHE)=1102.503 E(IMPR)=215.618 E(VDW )=1448.947 E(ELEC)=-28267.381 | | E(HARM)=0.000 E(CDIH)=18.126 E(NCS )=0.000 E(NOE )=48.350 | | 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 848409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-540.334 E(kin)=12628.070 temperature=487.569 | | Etotal =-13168.405 grad(E)=38.321 E(BOND)=4864.932 E(ANGL)=3281.334 | | E(DIHE)=1124.816 E(IMPR)=257.367 E(VDW )=1095.640 E(ELEC)=-27241.236 | | E(HARM)=3359.557 E(CDIH)=22.599 E(NCS )=0.000 E(NOE )=66.586 | | 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)=-3049.680 E(kin)=12005.994 temperature=463.551 | | Etotal =-15055.674 grad(E)=36.433 E(BOND)=4383.116 E(ANGL)=3075.211 | | E(DIHE)=1105.842 E(IMPR)=229.488 E(VDW )=1377.369 E(ELEC)=-27868.320 | | E(HARM)=2570.671 E(CDIH)=19.158 E(NCS )=0.000 E(NOE )=51.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1943.569 E(kin)=450.103 temperature=17.378 | | Etotal =1762.890 grad(E)=1.556 E(BOND)=298.892 E(ANGL)=198.228 | | E(DIHE)=10.118 E(IMPR)=13.449 E(VDW )=177.121 E(ELEC)=368.635 | | E(HARM)=1147.567 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=6.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 849817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-654.389 E(kin)=12908.057 temperature=498.380 | | Etotal =-13562.446 grad(E)=38.729 E(BOND)=4641.265 E(ANGL)=3501.787 | | E(DIHE)=1086.850 E(IMPR)=239.544 E(VDW )=1491.530 E(ELEC)=-27660.311 | | E(HARM)=3044.416 E(CDIH)=26.258 E(NCS )=0.000 E(NOE )=66.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-533.082 E(kin)=12978.943 temperature=501.116 | | Etotal =-13512.026 grad(E)=38.246 E(BOND)=4753.980 E(ANGL)=3347.505 | | E(DIHE)=1103.138 E(IMPR)=252.282 E(VDW )=1282.043 E(ELEC)=-27394.487 | | E(HARM)=3070.441 E(CDIH)=20.920 E(NCS )=0.000 E(NOE )=52.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.177 E(kin)=157.056 temperature=6.064 | | Etotal =188.032 grad(E)=0.619 E(BOND)=102.224 E(ANGL)=104.398 | | E(DIHE)=11.645 E(IMPR)=4.672 E(VDW )=131.151 E(ELEC)=116.278 | | E(HARM)=118.677 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=9.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1791.381 E(kin)=12492.468 temperature=482.334 | | Etotal =-14283.850 grad(E)=37.339 E(BOND)=4568.548 E(ANGL)=3211.358 | | E(DIHE)=1104.490 E(IMPR)=240.885 E(VDW )=1329.706 E(ELEC)=-27631.403 | | E(HARM)=2820.556 E(CDIH)=20.039 E(NCS )=0.000 E(NOE )=51.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1864.716 E(kin)=591.851 temperature=22.851 | | Etotal =1472.169 grad(E)=1.491 E(BOND)=290.307 E(ANGL)=208.884 | | E(DIHE)=10.992 E(IMPR)=15.207 E(VDW )=162.966 E(ELEC)=361.712 | | E(HARM)=853.194 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 849114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-815.846 E(kin)=12933.413 temperature=499.359 | | Etotal =-13749.259 grad(E)=37.917 E(BOND)=4637.128 E(ANGL)=3284.335 | | E(DIHE)=1096.181 E(IMPR)=218.399 E(VDW )=1369.862 E(ELEC)=-27399.907 | | E(HARM)=2957.594 E(CDIH)=41.594 E(NCS )=0.000 E(NOE )=45.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-752.294 E(kin)=12974.095 temperature=500.929 | | Etotal =-13726.390 grad(E)=38.094 E(BOND)=4713.772 E(ANGL)=3306.518 | | E(DIHE)=1089.653 E(IMPR)=226.373 E(VDW )=1427.748 E(ELEC)=-27662.846 | | E(HARM)=3095.450 E(CDIH)=21.686 E(NCS )=0.000 E(NOE )=55.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.142 E(kin)=110.010 temperature=4.247 | | Etotal =111.317 grad(E)=0.465 E(BOND)=77.580 E(ANGL)=91.781 | | E(DIHE)=7.347 E(IMPR)=6.024 E(VDW )=56.092 E(ELEC)=104.568 | | E(HARM)=65.386 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=5.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1445.019 E(kin)=12653.011 temperature=488.532 | | Etotal =-14098.030 grad(E)=37.591 E(BOND)=4616.956 E(ANGL)=3243.078 | | E(DIHE)=1099.545 E(IMPR)=236.048 E(VDW )=1362.387 E(ELEC)=-27641.884 | | E(HARM)=2912.187 E(CDIH)=20.588 E(NCS )=0.000 E(NOE )=53.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1599.573 E(kin)=537.686 temperature=20.760 | | Etotal =1232.089 grad(E)=1.297 E(BOND)=250.755 E(ANGL)=184.143 | | E(DIHE)=12.143 E(IMPR)=14.597 E(VDW )=144.534 E(ELEC)=301.808 | | E(HARM)=709.585 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=7.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 848450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-731.702 E(kin)=13140.953 temperature=507.372 | | Etotal =-13872.655 grad(E)=37.030 E(BOND)=4536.215 E(ANGL)=3269.788 | | E(DIHE)=1112.580 E(IMPR)=249.671 E(VDW )=1270.080 E(ELEC)=-27443.327 | | E(HARM)=3045.605 E(CDIH)=28.815 E(NCS )=0.000 E(NOE )=57.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-740.992 E(kin)=12939.667 temperature=499.600 | | Etotal =-13680.659 grad(E)=38.052 E(BOND)=4705.893 E(ANGL)=3325.891 | | E(DIHE)=1098.537 E(IMPR)=235.513 E(VDW )=1283.712 E(ELEC)=-27455.277 | | E(HARM)=3045.652 E(CDIH)=24.352 E(NCS )=0.000 E(NOE )=55.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.493 E(kin)=121.994 temperature=4.710 | | Etotal =122.615 grad(E)=0.536 E(BOND)=87.926 E(ANGL)=87.447 | | E(DIHE)=6.369 E(IMPR)=12.054 E(VDW )=61.508 E(ELEC)=37.035 | | E(HARM)=48.390 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=3.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1269.012 E(kin)=12724.675 temperature=491.299 | | Etotal =-13993.687 grad(E)=37.706 E(BOND)=4639.190 E(ANGL)=3263.781 | | E(DIHE)=1099.293 E(IMPR)=235.914 E(VDW )=1342.718 E(ELEC)=-27595.232 | | E(HARM)=2945.554 E(CDIH)=21.529 E(NCS )=0.000 E(NOE )=53.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1418.536 E(kin)=485.755 temperature=18.755 | | Etotal =1083.952 grad(E)=1.171 E(BOND)=224.888 E(ANGL)=169.201 | | E(DIHE)=10.997 E(IMPR)=14.006 E(VDW )=133.319 E(ELEC)=274.205 | | E(HARM)=617.704 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=6.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : 0.01646 0.02783 -0.02463 ang. mom. [amu A/ps] : -86294.01368-399179.02833-411167.25323 kin. ener. [Kcal/mol] : 0.85769 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: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8689 SELRPN: 0 atoms have been selected out of 8689 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : 0.06370 -0.03299 -0.00450 ang. mom. [amu A/ps] : 112473.89462 484361.31091 263016.16548 kin. ener. [Kcal/mol] : 2.68237 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 21561 exclusions, 7197 interactions(1-4) and 14364 GB exclusions NBONDS: found 849028 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)=-1643.730 E(kin)=13049.370 temperature=503.836 | | Etotal =-14693.101 grad(E)=36.565 E(BOND)=4536.215 E(ANGL)=3269.788 | | E(DIHE)=3337.740 E(IMPR)=249.671 E(VDW )=1270.080 E(ELEC)=-27443.327 | | E(HARM)=0.000 E(CDIH)=28.815 E(NCS )=0.000 E(NOE )=57.919 | | 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 848513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1484.355 E(kin)=13044.173 temperature=503.635 | | Etotal =-14528.528 grad(E)=36.627 E(BOND)=4364.233 E(ANGL)=3464.704 | | E(DIHE)=2833.710 E(IMPR)=288.855 E(VDW )=983.376 E(ELEC)=-26555.975 | | E(HARM)=0.000 E(CDIH)=24.224 E(NCS )=0.000 E(NOE )=68.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1530.252 E(kin)=12930.418 temperature=499.243 | | Etotal =-14460.670 grad(E)=36.726 E(BOND)=4441.193 E(ANGL)=3439.177 | | E(DIHE)=3037.095 E(IMPR)=267.392 E(VDW )=1258.506 E(ELEC)=-27003.283 | | E(HARM)=0.000 E(CDIH)=29.167 E(NCS )=0.000 E(NOE )=70.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.347 E(kin)=147.589 temperature=5.698 | | Etotal =210.453 grad(E)=0.295 E(BOND)=101.306 E(ANGL)=78.240 | | E(DIHE)=141.064 E(IMPR)=11.071 E(VDW )=167.445 E(ELEC)=345.558 | | E(HARM)=0.000 E(CDIH)=8.053 E(NCS )=0.000 E(NOE )=9.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 849567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 850226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 851160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 852105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 853494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2130.867 E(kin)=12976.779 temperature=501.033 | | Etotal =-15107.647 grad(E)=36.430 E(BOND)=4245.033 E(ANGL)=3600.756 | | E(DIHE)=2651.274 E(IMPR)=309.098 E(VDW )=910.169 E(ELEC)=-26932.932 | | E(HARM)=0.000 E(CDIH)=19.108 E(NCS )=0.000 E(NOE )=89.847 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1817.302 E(kin)=13029.157 temperature=503.055 | | Etotal =-14846.458 grad(E)=36.516 E(BOND)=4364.412 E(ANGL)=3541.182 | | E(DIHE)=2735.472 E(IMPR)=287.749 E(VDW )=900.268 E(ELEC)=-26785.652 | | E(HARM)=0.000 E(CDIH)=27.208 E(NCS )=0.000 E(NOE )=82.902 | | 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 50 steps ----------------------- | E(kin)+E(total)=201.619 E(kin)=80.399 temperature=3.104 | | Etotal =210.366 grad(E)=0.288 E(BOND)=77.287 E(ANGL)=61.449 | | E(DIHE)=49.819 E(IMPR)=8.347 E(VDW )=45.286 E(ELEC)=120.514 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=9.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1673.777 E(kin)=12979.787 temperature=501.149 | | Etotal =-14653.564 grad(E)=36.621 E(BOND)=4402.803 E(ANGL)=3490.179 | | E(DIHE)=2886.283 E(IMPR)=277.570 E(VDW )=1079.387 E(ELEC)=-26894.468 | | E(HARM)=0.000 E(CDIH)=28.188 E(NCS )=0.000 E(NOE )=76.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=236.170 E(kin)=128.688 temperature=4.969 | | Etotal =285.448 grad(E)=0.310 E(BOND)=97.938 E(ANGL)=86.891 | | E(DIHE)=184.213 E(IMPR)=14.132 E(VDW )=217.090 E(ELEC)=280.728 | | E(HARM)=0.000 E(CDIH)=7.538 E(NCS )=0.000 E(NOE )=11.097 | | 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 854862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 856315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 857584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 859379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 861147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2372.038 E(kin)=12980.432 temperature=501.174 | | Etotal =-15352.471 grad(E)=36.714 E(BOND)=4304.839 E(ANGL)=3597.202 | | E(DIHE)=2618.691 E(IMPR)=365.356 E(VDW )=955.364 E(ELEC)=-27289.961 | | E(HARM)=0.000 E(CDIH)=23.264 E(NCS )=0.000 E(NOE )=72.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2198.635 E(kin)=12983.639 temperature=501.298 | | Etotal =-15182.275 grad(E)=36.269 E(BOND)=4310.473 E(ANGL)=3568.899 | | E(DIHE)=2644.412 E(IMPR)=338.967 E(VDW )=932.071 E(ELEC)=-27092.002 | | E(HARM)=0.000 E(CDIH)=25.504 E(NCS )=0.000 E(NOE )=89.403 | | 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)=79.434 E(kin)=75.466 temperature=2.914 | | Etotal =127.397 grad(E)=0.269 E(BOND)=73.969 E(ANGL)=57.273 | | E(DIHE)=19.955 E(IMPR)=17.030 E(VDW )=20.830 E(ELEC)=121.063 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=7.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1848.730 E(kin)=12981.071 temperature=501.199 | | Etotal =-14829.801 grad(E)=36.504 E(BOND)=4372.026 E(ANGL)=3516.419 | | E(DIHE)=2805.659 E(IMPR)=298.036 E(VDW )=1030.282 E(ELEC)=-26960.313 | | E(HARM)=0.000 E(CDIH)=27.293 E(NCS )=0.000 E(NOE )=80.796 | | 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 150 steps ----------------------- | E(kin)+E(total)=317.024 E(kin)=113.763 temperature=4.392 | | Etotal =349.069 grad(E)=0.340 E(BOND)=100.563 E(ANGL)=86.625 | | E(DIHE)=189.093 E(IMPR)=32.672 E(VDW )=190.751 E(ELEC)=257.090 | | E(HARM)=0.000 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=11.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 863167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 865634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2665.541 E(kin)=12991.783 temperature=501.612 | | Etotal =-15657.324 grad(E)=36.255 E(BOND)=4323.458 E(ANGL)=3569.549 | | E(DIHE)=2627.938 E(IMPR)=365.977 E(VDW )=971.938 E(ELEC)=-27628.802 | | E(HARM)=0.000 E(CDIH)=27.943 E(NCS )=0.000 E(NOE )=84.675 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2524.421 E(kin)=12984.398 temperature=501.327 | | Etotal =-15508.819 grad(E)=36.076 E(BOND)=4265.049 E(ANGL)=3572.153 | | E(DIHE)=2624.409 E(IMPR)=369.593 E(VDW )=1042.608 E(ELEC)=-27488.970 | | E(HARM)=0.000 E(CDIH)=25.828 E(NCS )=0.000 E(NOE )=80.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.935 E(kin)=71.267 temperature=2.752 | | Etotal =97.697 grad(E)=0.282 E(BOND)=70.495 E(ANGL)=47.394 | | E(DIHE)=9.736 E(IMPR)=5.571 E(VDW )=35.622 E(ELEC)=85.487 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=9.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2017.652 E(kin)=12981.903 temperature=501.231 | | Etotal =-14999.555 grad(E)=36.397 E(BOND)=4345.282 E(ANGL)=3530.353 | | E(DIHE)=2760.347 E(IMPR)=315.925 E(VDW )=1033.363 E(ELEC)=-27092.477 | | E(HARM)=0.000 E(CDIH)=26.927 E(NCS )=0.000 E(NOE )=80.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=402.308 E(kin)=104.778 temperature=4.045 | | Etotal =424.526 grad(E)=0.375 E(BOND)=104.751 E(ANGL)=82.291 | | E(DIHE)=181.661 E(IMPR)=42.053 E(VDW )=166.238 E(ELEC)=322.181 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 874740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2803.296 E(kin)=12953.768 temperature=500.144 | | Etotal =-15757.064 grad(E)=36.008 E(BOND)=4320.261 E(ANGL)=3536.295 | | E(DIHE)=2636.776 E(IMPR)=360.793 E(VDW )=1094.012 E(ELEC)=-27811.634 | | E(HARM)=0.000 E(CDIH)=21.994 E(NCS )=0.000 E(NOE )=84.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2783.165 E(kin)=12966.247 temperature=500.626 | | Etotal =-15749.412 grad(E)=35.903 E(BOND)=4233.785 E(ANGL)=3548.313 | | E(DIHE)=2638.148 E(IMPR)=356.005 E(VDW )=1064.950 E(ELEC)=-27715.281 | | E(HARM)=0.000 E(CDIH)=30.719 E(NCS )=0.000 E(NOE )=93.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.640 E(kin)=63.571 temperature=2.454 | | Etotal =62.328 grad(E)=0.243 E(BOND)=62.660 E(ANGL)=44.622 | | E(DIHE)=4.991 E(IMPR)=9.246 E(VDW )=47.551 E(ELEC)=83.497 | | E(HARM)=0.000 E(CDIH)=7.278 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-2170.755 E(kin)=12978.772 temperature=501.110 | | Etotal =-15149.527 grad(E)=36.298 E(BOND)=4322.982 E(ANGL)=3533.945 | | E(DIHE)=2735.907 E(IMPR)=323.941 E(VDW )=1039.681 E(ELEC)=-27217.038 | | E(HARM)=0.000 E(CDIH)=27.685 E(NCS )=0.000 E(NOE )=83.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=472.725 E(kin)=98.134 temperature=3.789 | | Etotal =484.686 grad(E)=0.404 E(BOND)=107.483 E(ANGL)=76.598 | | E(DIHE)=169.690 E(IMPR)=41.096 E(VDW )=150.732 E(ELEC)=382.749 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=11.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 886583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3171.161 E(kin)=13040.579 temperature=503.496 | | Etotal =-16211.739 grad(E)=35.631 E(BOND)=4223.040 E(ANGL)=3568.216 | | E(DIHE)=2604.456 E(IMPR)=351.521 E(VDW )=1039.790 E(ELEC)=-28108.875 | | E(HARM)=0.000 E(CDIH)=24.193 E(NCS )=0.000 E(NOE )=85.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2973.206 E(kin)=12995.475 temperature=501.755 | | Etotal =-15968.682 grad(E)=35.828 E(BOND)=4219.294 E(ANGL)=3528.828 | | E(DIHE)=2621.867 E(IMPR)=361.229 E(VDW )=1067.693 E(ELEC)=-27873.224 | | E(HARM)=0.000 E(CDIH)=25.698 E(NCS )=0.000 E(NOE )=79.934 | | 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)=100.612 E(kin)=52.308 temperature=2.020 | | Etotal =122.621 grad(E)=0.211 E(BOND)=64.792 E(ANGL)=37.285 | | E(DIHE)=12.586 E(IMPR)=8.313 E(VDW )=59.899 E(ELEC)=67.920 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=7.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2304.497 E(kin)=12981.556 temperature=501.217 | | Etotal =-15286.053 grad(E)=36.220 E(BOND)=4305.701 E(ANGL)=3533.092 | | E(DIHE)=2716.900 E(IMPR)=330.156 E(VDW )=1044.349 E(ELEC)=-27326.402 | | E(HARM)=0.000 E(CDIH)=27.354 E(NCS )=0.000 E(NOE )=82.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=526.636 E(kin)=92.304 temperature=3.564 | | Etotal =539.879 grad(E)=0.418 E(BOND)=108.720 E(ANGL)=71.587 | | E(DIHE)=160.712 E(IMPR)=40.150 E(VDW )=140.144 E(ELEC)=427.378 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=11.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 899690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3191.919 E(kin)=12929.321 temperature=499.201 | | Etotal =-16121.240 grad(E)=35.834 E(BOND)=4329.600 E(ANGL)=3493.191 | | E(DIHE)=2575.777 E(IMPR)=371.775 E(VDW )=1106.045 E(ELEC)=-28109.945 | | E(HARM)=0.000 E(CDIH)=27.081 E(NCS )=0.000 E(NOE )=85.235 | | 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)=-3232.055 E(kin)=12951.560 temperature=500.059 | | Etotal =-16183.615 grad(E)=35.624 E(BOND)=4189.534 E(ANGL)=3528.347 | | E(DIHE)=2605.443 E(IMPR)=362.874 E(VDW )=1078.062 E(ELEC)=-28059.276 | | E(HARM)=0.000 E(CDIH)=24.234 E(NCS )=0.000 E(NOE )=87.168 | | 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)=34.927 E(kin)=59.144 temperature=2.284 | | Etotal =68.308 grad(E)=0.283 E(BOND)=68.065 E(ANGL)=50.698 | | E(DIHE)=16.375 E(IMPR)=6.550 E(VDW )=32.217 E(ELEC)=58.235 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=7.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-2437.005 E(kin)=12977.271 temperature=501.052 | | Etotal =-15414.276 grad(E)=36.135 E(BOND)=4289.106 E(ANGL)=3532.414 | | E(DIHE)=2700.978 E(IMPR)=334.830 E(VDW )=1049.165 E(ELEC)=-27431.098 | | E(HARM)=0.000 E(CDIH)=26.908 E(NCS )=0.000 E(NOE )=83.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=585.875 E(kin)=88.953 temperature=3.434 | | Etotal =590.885 grad(E)=0.452 E(BOND)=111.560 E(ANGL)=69.011 | | E(DIHE)=153.941 E(IMPR)=38.974 E(VDW )=130.851 E(ELEC)=472.029 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=10.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 911694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3519.548 E(kin)=13077.687 temperature=504.929 | | Etotal =-16597.235 grad(E)=35.119 E(BOND)=4193.637 E(ANGL)=3378.153 | | E(DIHE)=2561.843 E(IMPR)=362.002 E(VDW )=1028.925 E(ELEC)=-28204.396 | | E(HARM)=0.000 E(CDIH)=16.511 E(NCS )=0.000 E(NOE )=66.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3306.491 E(kin)=12991.933 temperature=501.618 | | Etotal =-16298.424 grad(E)=35.498 E(BOND)=4174.729 E(ANGL)=3500.863 | | E(DIHE)=2569.731 E(IMPR)=352.398 E(VDW )=1090.986 E(ELEC)=-28097.358 | | E(HARM)=0.000 E(CDIH)=23.053 E(NCS )=0.000 E(NOE )=87.174 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.856 E(kin)=56.770 temperature=2.192 | | Etotal =130.522 grad(E)=0.223 E(BOND)=59.709 E(ANGL)=52.934 | | E(DIHE)=17.488 E(IMPR)=12.016 E(VDW )=30.298 E(ELEC)=59.602 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=13.674 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-2545.691 E(kin)=12979.103 temperature=501.123 | | Etotal =-15524.794 grad(E)=36.055 E(BOND)=4274.809 E(ANGL)=3528.470 | | E(DIHE)=2684.572 E(IMPR)=337.026 E(VDW )=1054.393 E(ELEC)=-27514.381 | | E(HARM)=0.000 E(CDIH)=26.426 E(NCS )=0.000 E(NOE )=83.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=619.842 E(kin)=85.732 temperature=3.310 | | Etotal =627.002 grad(E)=0.479 E(BOND)=112.989 E(ANGL)=68.018 | | E(DIHE)=150.526 E(IMPR)=37.160 E(VDW )=123.644 E(ELEC)=493.919 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=11.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 925884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3422.848 E(kin)=12940.706 temperature=499.640 | | Etotal =-16363.554 grad(E)=35.186 E(BOND)=4193.879 E(ANGL)=3467.417 | | E(DIHE)=2567.242 E(IMPR)=375.351 E(VDW )=998.355 E(ELEC)=-28076.559 | | E(HARM)=0.000 E(CDIH)=29.316 E(NCS )=0.000 E(NOE )=81.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3486.551 E(kin)=12934.162 temperature=499.387 | | Etotal =-16420.713 grad(E)=35.368 E(BOND)=4144.189 E(ANGL)=3531.676 | | E(DIHE)=2550.038 E(IMPR)=374.982 E(VDW )=939.646 E(ELEC)=-28064.956 | | E(HARM)=0.000 E(CDIH)=24.604 E(NCS )=0.000 E(NOE )=79.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.881 E(kin)=48.238 temperature=1.862 | | Etotal =71.146 grad(E)=0.188 E(BOND)=45.692 E(ANGL)=40.972 | | E(DIHE)=10.091 E(IMPR)=15.614 E(VDW )=30.652 E(ELEC)=63.745 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=5.704 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-2650.231 E(kin)=12974.110 temperature=500.930 | | Etotal =-15624.341 grad(E)=35.979 E(BOND)=4260.295 E(ANGL)=3528.826 | | E(DIHE)=2669.624 E(IMPR)=341.243 E(VDW )=1041.643 E(ELEC)=-27575.556 | | E(HARM)=0.000 E(CDIH)=26.224 E(NCS )=0.000 E(NOE )=83.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=655.166 E(kin)=83.614 temperature=3.228 | | Etotal =655.202 grad(E)=0.504 E(BOND)=115.174 E(ANGL)=65.573 | | E(DIHE)=148.119 E(IMPR)=37.374 E(VDW )=122.450 E(ELEC)=497.232 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=10.971 | | 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 937539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3722.360 E(kin)=13093.441 temperature=505.537 | | Etotal =-16815.801 grad(E)=34.704 E(BOND)=4075.941 E(ANGL)=3355.293 | | E(DIHE)=2554.553 E(IMPR)=351.101 E(VDW )=1054.221 E(ELEC)=-28312.374 | | E(HARM)=0.000 E(CDIH)=25.223 E(NCS )=0.000 E(NOE )=80.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3526.266 E(kin)=12990.093 temperature=501.547 | | Etotal =-16516.359 grad(E)=35.329 E(BOND)=4130.671 E(ANGL)=3467.833 | | E(DIHE)=2569.200 E(IMPR)=360.097 E(VDW )=1055.901 E(ELEC)=-28207.256 | | E(HARM)=0.000 E(CDIH)=24.290 E(NCS )=0.000 E(NOE )=82.905 | | 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)=104.438 E(kin)=57.304 temperature=2.212 | | Etotal =130.385 grad(E)=0.230 E(BOND)=51.292 E(ANGL)=60.582 | | E(DIHE)=17.994 E(IMPR)=17.628 E(VDW )=24.658 E(ELEC)=114.538 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=9.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-2737.834 E(kin)=12975.708 temperature=500.992 | | Etotal =-15713.543 grad(E)=35.914 E(BOND)=4247.333 E(ANGL)=3522.727 | | E(DIHE)=2659.581 E(IMPR)=343.128 E(VDW )=1043.069 E(ELEC)=-27638.726 | | E(HARM)=0.000 E(CDIH)=26.031 E(NCS )=0.000 E(NOE )=83.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=675.632 E(kin)=81.508 temperature=3.147 | | Etotal =677.992 grad(E)=0.522 E(BOND)=117.106 E(ANGL)=67.615 | | E(DIHE)=143.824 E(IMPR)=36.335 E(VDW )=116.506 E(ELEC)=509.649 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=10.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 950591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3856.942 E(kin)=12875.434 temperature=497.120 | | Etotal =-16732.376 grad(E)=35.204 E(BOND)=4145.754 E(ANGL)=3536.153 | | E(DIHE)=2558.463 E(IMPR)=352.442 E(VDW )=936.293 E(ELEC)=-28363.741 | | E(HARM)=0.000 E(CDIH)=32.921 E(NCS )=0.000 E(NOE )=69.340 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3814.027 E(kin)=12962.997 temperature=500.501 | | Etotal =-16777.023 grad(E)=35.116 E(BOND)=4081.840 E(ANGL)=3493.264 | | E(DIHE)=2556.058 E(IMPR)=347.395 E(VDW )=1000.708 E(ELEC)=-28361.495 | | E(HARM)=0.000 E(CDIH)=27.730 E(NCS )=0.000 E(NOE )=77.476 | | 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)=54.564 E(kin)=53.175 temperature=2.053 | | Etotal =69.540 grad(E)=0.199 E(BOND)=60.597 E(ANGL)=52.940 | | E(DIHE)=12.591 E(IMPR)=10.629 E(VDW )=49.633 E(ELEC)=68.160 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=10.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-2835.670 E(kin)=12974.553 temperature=500.947 | | Etotal =-15810.223 grad(E)=35.841 E(BOND)=4232.288 E(ANGL)=3520.049 | | E(DIHE)=2650.170 E(IMPR)=343.516 E(VDW )=1039.218 E(ELEC)=-27704.432 | | E(HARM)=0.000 E(CDIH)=26.185 E(NCS )=0.000 E(NOE )=82.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=714.821 E(kin)=79.436 temperature=3.067 | | Etotal =715.398 grad(E)=0.551 E(BOND)=122.737 E(ANGL)=66.953 | | E(DIHE)=140.375 E(IMPR)=34.813 E(VDW )=112.747 E(ELEC)=528.890 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=10.921 | | 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 959414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3973.406 E(kin)=13001.392 temperature=501.983 | | Etotal =-16974.798 grad(E)=35.091 E(BOND)=4046.144 E(ANGL)=3411.508 | | E(DIHE)=2544.545 E(IMPR)=383.853 E(VDW )=829.658 E(ELEC)=-28306.035 | | E(HARM)=0.000 E(CDIH)=27.652 E(NCS )=0.000 E(NOE )=87.877 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4014.010 E(kin)=12967.446 temperature=500.673 | | Etotal =-16981.456 grad(E)=35.006 E(BOND)=4063.012 E(ANGL)=3434.899 | | E(DIHE)=2562.599 E(IMPR)=351.073 E(VDW )=869.554 E(ELEC)=-28377.837 | | E(HARM)=0.000 E(CDIH)=22.039 E(NCS )=0.000 E(NOE )=93.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.412 E(kin)=77.830 temperature=3.005 | | Etotal =78.823 grad(E)=0.204 E(BOND)=69.299 E(ANGL)=51.925 | | E(DIHE)=10.729 E(IMPR)=14.698 E(VDW )=50.194 E(ELEC)=80.056 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=12.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-2933.865 E(kin)=12973.960 temperature=500.924 | | Etotal =-15907.826 grad(E)=35.772 E(BOND)=4218.182 E(ANGL)=3512.953 | | E(DIHE)=2642.873 E(IMPR)=344.146 E(VDW )=1025.079 E(ELEC)=-27760.549 | | E(HARM)=0.000 E(CDIH)=25.840 E(NCS )=0.000 E(NOE )=83.652 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=758.208 E(kin)=79.327 temperature=3.063 | | Etotal =757.926 grad(E)=0.579 E(BOND)=128.055 E(ANGL)=69.912 | | E(DIHE)=136.596 E(IMPR)=33.665 E(VDW )=118.581 E(ELEC)=539.989 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=11.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 970584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3966.256 E(kin)=12963.737 temperature=500.529 | | Etotal =-16929.993 grad(E)=35.260 E(BOND)=4125.014 E(ANGL)=3466.444 | | E(DIHE)=2527.751 E(IMPR)=345.708 E(VDW )=964.889 E(ELEC)=-28464.452 | | E(HARM)=0.000 E(CDIH)=32.442 E(NCS )=0.000 E(NOE )=72.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4011.941 E(kin)=12948.845 temperature=499.954 | | Etotal =-16960.786 grad(E)=35.098 E(BOND)=4076.112 E(ANGL)=3461.342 | | E(DIHE)=2538.674 E(IMPR)=363.571 E(VDW )=941.639 E(ELEC)=-28443.636 | | E(HARM)=0.000 E(CDIH)=23.998 E(NCS )=0.000 E(NOE )=77.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.200 E(kin)=54.320 temperature=2.097 | | Etotal =57.929 grad(E)=0.198 E(BOND)=60.763 E(ANGL)=53.757 | | E(DIHE)=8.635 E(IMPR)=11.619 E(VDW )=59.041 E(ELEC)=57.580 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=7.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3016.794 E(kin)=12972.028 temperature=500.849 | | Etotal =-15988.822 grad(E)=35.720 E(BOND)=4207.253 E(ANGL)=3508.983 | | E(DIHE)=2634.857 E(IMPR)=345.640 E(VDW )=1018.661 E(ELEC)=-27813.094 | | E(HARM)=0.000 E(CDIH)=25.698 E(NCS )=0.000 E(NOE )=83.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=783.094 E(kin)=77.978 temperature=3.011 | | Etotal =780.543 grad(E)=0.587 E(BOND)=129.823 E(ANGL)=70.165 | | E(DIHE)=134.163 E(IMPR)=32.914 E(VDW )=117.228 E(ELEC)=550.042 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=11.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 979309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4153.516 E(kin)=13055.317 temperature=504.065 | | Etotal =-17208.833 grad(E)=34.771 E(BOND)=3932.882 E(ANGL)=3454.183 | | E(DIHE)=2524.550 E(IMPR)=349.714 E(VDW )=867.276 E(ELEC)=-28452.881 | | E(HARM)=0.000 E(CDIH)=29.227 E(NCS )=0.000 E(NOE )=86.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4058.128 E(kin)=12974.944 temperature=500.962 | | Etotal =-17033.072 grad(E)=35.098 E(BOND)=4074.838 E(ANGL)=3473.899 | | E(DIHE)=2531.716 E(IMPR)=352.329 E(VDW )=933.492 E(ELEC)=-28512.342 | | E(HARM)=0.000 E(CDIH)=26.815 E(NCS )=0.000 E(NOE )=86.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.143 E(kin)=44.048 temperature=1.701 | | Etotal =63.060 grad(E)=0.145 E(BOND)=66.557 E(ANGL)=42.375 | | E(DIHE)=14.936 E(IMPR)=9.372 E(VDW )=40.713 E(ELEC)=52.984 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=9.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3091.175 E(kin)=12972.237 temperature=500.858 | | Etotal =-16063.412 grad(E)=35.675 E(BOND)=4197.795 E(ANGL)=3506.477 | | E(DIHE)=2627.490 E(IMPR)=346.118 E(VDW )=1012.577 E(ELEC)=-27863.041 | | E(HARM)=0.000 E(CDIH)=25.778 E(NCS )=0.000 E(NOE )=83.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=800.931 E(kin)=76.062 temperature=2.937 | | Etotal =798.962 grad(E)=0.589 E(BOND)=130.879 E(ANGL)=69.147 | | E(DIHE)=132.044 E(IMPR)=31.862 E(VDW )=115.587 E(ELEC)=559.970 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=11.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4305.069 E(kin)=12977.506 temperature=501.061 | | Etotal =-17282.576 grad(E)=34.954 E(BOND)=4053.261 E(ANGL)=3395.127 | | E(DIHE)=2528.528 E(IMPR)=338.356 E(VDW )=926.929 E(ELEC)=-28613.747 | | E(HARM)=0.000 E(CDIH)=23.496 E(NCS )=0.000 E(NOE )=65.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4273.396 E(kin)=12967.809 temperature=500.687 | | Etotal =-17241.205 grad(E)=34.926 E(BOND)=4044.961 E(ANGL)=3450.717 | | E(DIHE)=2534.128 E(IMPR)=343.333 E(VDW )=868.880 E(ELEC)=-28569.242 | | E(HARM)=0.000 E(CDIH)=24.143 E(NCS )=0.000 E(NOE )=61.876 | | 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)=53.197 E(kin)=64.257 temperature=2.481 | | Etotal =71.152 grad(E)=0.164 E(BOND)=61.550 E(ANGL)=38.294 | | E(DIHE)=12.979 E(IMPR)=4.488 E(VDW )=42.497 E(ELEC)=54.365 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=8.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3169.990 E(kin)=12971.942 temperature=500.846 | | Etotal =-16141.931 grad(E)=35.625 E(BOND)=4187.606 E(ANGL)=3502.759 | | E(DIHE)=2621.266 E(IMPR)=345.932 E(VDW )=1002.998 E(ELEC)=-27910.121 | | E(HARM)=0.000 E(CDIH)=25.669 E(NCS )=0.000 E(NOE )=81.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=828.177 E(kin)=75.340 temperature=2.909 | | Etotal =826.097 grad(E)=0.601 E(BOND)=133.017 E(ANGL)=68.948 | | E(DIHE)=129.718 E(IMPR)=30.811 E(VDW )=117.791 E(ELEC)=569.113 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=12.296 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 997527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4273.905 E(kin)=13030.295 temperature=503.099 | | Etotal =-17304.200 grad(E)=34.757 E(BOND)=4044.774 E(ANGL)=3404.533 | | E(DIHE)=2546.469 E(IMPR)=342.645 E(VDW )=824.128 E(ELEC)=-28574.453 | | E(HARM)=0.000 E(CDIH)=37.039 E(NCS )=0.000 E(NOE )=70.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4306.782 E(kin)=12946.583 temperature=499.867 | | Etotal =-17253.364 grad(E)=34.904 E(BOND)=4055.011 E(ANGL)=3436.217 | | E(DIHE)=2543.643 E(IMPR)=338.759 E(VDW )=931.128 E(ELEC)=-28660.609 | | E(HARM)=0.000 E(CDIH)=24.915 E(NCS )=0.000 E(NOE )=77.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.447 E(kin)=52.633 temperature=2.032 | | Etotal =69.866 grad(E)=0.149 E(BOND)=68.071 E(ANGL)=55.947 | | E(DIHE)=9.748 E(IMPR)=7.289 E(VDW )=54.149 E(ELEC)=63.895 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=8.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3241.039 E(kin)=12970.357 temperature=500.785 | | Etotal =-16211.396 grad(E)=35.580 E(BOND)=4179.319 E(ANGL)=3498.601 | | E(DIHE)=2616.414 E(IMPR)=345.484 E(VDW )=998.506 E(ELEC)=-27957.026 | | E(HARM)=0.000 E(CDIH)=25.622 E(NCS )=0.000 E(NOE )=81.685 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=847.873 E(kin)=74.379 temperature=2.872 | | Etotal =844.079 grad(E)=0.608 E(BOND)=133.818 E(ANGL)=70.084 | | E(DIHE)=127.020 E(IMPR)=29.939 E(VDW )=116.162 E(ELEC)=580.434 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=12.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4232.158 E(kin)=12977.764 temperature=501.071 | | Etotal =-17209.922 grad(E)=34.982 E(BOND)=4072.516 E(ANGL)=3423.679 | | E(DIHE)=2524.580 E(IMPR)=337.934 E(VDW )=818.518 E(ELEC)=-28480.870 | | E(HARM)=0.000 E(CDIH)=23.902 E(NCS )=0.000 E(NOE )=69.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4246.896 E(kin)=12943.942 temperature=499.765 | | Etotal =-17190.838 grad(E)=34.983 E(BOND)=4058.750 E(ANGL)=3449.275 | | E(DIHE)=2551.338 E(IMPR)=340.644 E(VDW )=772.095 E(ELEC)=-28473.117 | | E(HARM)=0.000 E(CDIH)=25.257 E(NCS )=0.000 E(NOE )=84.919 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.075 E(kin)=52.240 temperature=2.017 | | Etotal =60.871 grad(E)=0.142 E(BOND)=63.855 E(ANGL)=41.308 | | E(DIHE)=8.975 E(IMPR)=6.708 E(VDW )=53.507 E(ELEC)=71.764 | | E(HARM)=0.000 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=6.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3300.207 E(kin)=12968.803 temperature=500.725 | | Etotal =-16269.010 grad(E)=35.545 E(BOND)=4172.227 E(ANGL)=3495.699 | | E(DIHE)=2612.586 E(IMPR)=345.199 E(VDW )=985.187 E(ELEC)=-27987.385 | | E(HARM)=0.000 E(CDIH)=25.600 E(NCS )=0.000 E(NOE )=81.875 | | 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 850 steps ----------------------- | E(kin)+E(total)=855.985 E(kin)=73.525 temperature=2.839 | | Etotal =850.816 grad(E)=0.608 E(BOND)=133.786 E(ANGL)=69.699 | | E(DIHE)=124.194 E(IMPR)=29.113 E(VDW )=125.325 E(ELEC)=576.312 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=11.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1016269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4301.713 E(kin)=12930.743 temperature=499.255 | | Etotal =-17232.456 grad(E)=34.968 E(BOND)=4012.632 E(ANGL)=3557.046 | | E(DIHE)=2528.844 E(IMPR)=357.577 E(VDW )=837.949 E(ELEC)=-28621.007 | | E(HARM)=0.000 E(CDIH)=23.891 E(NCS )=0.000 E(NOE )=70.612 | | 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)=-4257.190 E(kin)=12957.726 temperature=500.297 | | Etotal =-17214.915 grad(E)=34.982 E(BOND)=4056.057 E(ANGL)=3468.569 | | E(DIHE)=2536.293 E(IMPR)=347.409 E(VDW )=767.469 E(ELEC)=-28481.844 | | E(HARM)=0.000 E(CDIH)=27.841 E(NCS )=0.000 E(NOE )=63.291 | | 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)=16.369 E(kin)=42.206 temperature=1.630 | | Etotal =44.367 grad(E)=0.134 E(BOND)=52.874 E(ANGL)=56.128 | | E(DIHE)=9.381 E(IMPR)=13.189 E(VDW )=41.275 E(ELEC)=76.463 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=2.709 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3353.373 E(kin)=12968.187 temperature=500.701 | | Etotal =-16321.560 grad(E)=35.514 E(BOND)=4165.773 E(ANGL)=3494.192 | | E(DIHE)=2608.348 E(IMPR)=345.322 E(VDW )=973.092 E(ELEC)=-28014.855 | | E(HARM)=0.000 E(CDIH)=25.725 E(NCS )=0.000 E(NOE )=80.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=860.274 E(kin)=72.187 temperature=2.787 | | Etotal =854.826 grad(E)=0.605 E(BOND)=133.295 E(ANGL)=69.294 | | E(DIHE)=121.974 E(IMPR)=28.467 E(VDW )=131.967 E(ELEC)=571.696 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=12.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1025023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4263.859 E(kin)=12902.111 temperature=498.150 | | Etotal =-17165.970 grad(E)=35.347 E(BOND)=4100.865 E(ANGL)=3412.696 | | E(DIHE)=2514.045 E(IMPR)=335.515 E(VDW )=974.086 E(ELEC)=-28611.917 | | E(HARM)=0.000 E(CDIH)=34.680 E(NCS )=0.000 E(NOE )=74.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4323.038 E(kin)=12946.054 temperature=499.847 | | Etotal =-17269.092 grad(E)=35.039 E(BOND)=4064.565 E(ANGL)=3448.590 | | E(DIHE)=2536.280 E(IMPR)=346.986 E(VDW )=931.628 E(ELEC)=-28697.283 | | E(HARM)=0.000 E(CDIH)=23.954 E(NCS )=0.000 E(NOE )=76.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.064 E(kin)=71.102 temperature=2.745 | | Etotal =86.754 grad(E)=0.209 E(BOND)=47.054 E(ANGL)=49.260 | | E(DIHE)=13.688 E(IMPR)=6.810 E(VDW )=48.965 E(ELEC)=62.643 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=6.748 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3404.408 E(kin)=12967.022 temperature=500.656 | | Etotal =-16371.430 grad(E)=35.489 E(BOND)=4160.446 E(ANGL)=3491.792 | | E(DIHE)=2604.555 E(IMPR)=345.410 E(VDW )=970.910 E(ELEC)=-28050.772 | | E(HARM)=0.000 E(CDIH)=25.631 E(NCS )=0.000 E(NOE )=80.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=864.967 E(kin)=72.300 temperature=2.791 | | Etotal =858.737 grad(E)=0.600 E(BOND)=132.136 E(ANGL)=69.140 | | E(DIHE)=119.848 E(IMPR)=27.755 E(VDW )=129.270 E(ELEC)=577.115 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=12.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4501.465 E(kin)=13016.115 temperature=502.552 | | Etotal =-17517.579 grad(E)=34.758 E(BOND)=3999.053 E(ANGL)=3406.372 | | E(DIHE)=2536.040 E(IMPR)=347.987 E(VDW )=976.198 E(ELEC)=-28866.288 | | E(HARM)=0.000 E(CDIH)=23.923 E(NCS )=0.000 E(NOE )=59.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4409.896 E(kin)=12980.948 temperature=501.194 | | Etotal =-17390.845 grad(E)=35.009 E(BOND)=4048.166 E(ANGL)=3464.453 | | E(DIHE)=2536.873 E(IMPR)=348.568 E(VDW )=955.348 E(ELEC)=-28850.521 | | E(HARM)=0.000 E(CDIH)=24.973 E(NCS )=0.000 E(NOE )=81.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.140 E(kin)=62.819 temperature=2.425 | | Etotal =100.190 grad(E)=0.248 E(BOND)=46.224 E(ANGL)=42.656 | | E(DIHE)=13.257 E(IMPR)=12.165 E(VDW )=39.832 E(ELEC)=101.040 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=13.101 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3454.682 E(kin)=12967.719 temperature=500.683 | | Etotal =-16422.401 grad(E)=35.465 E(BOND)=4154.832 E(ANGL)=3490.425 | | E(DIHE)=2601.171 E(IMPR)=345.568 E(VDW )=970.132 E(ELEC)=-28090.759 | | E(HARM)=0.000 E(CDIH)=25.599 E(NCS )=0.000 E(NOE )=80.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=871.309 E(kin)=71.920 temperature=2.777 | | Etotal =866.269 grad(E)=0.597 E(BOND)=131.501 E(ANGL)=68.321 | | E(DIHE)=117.778 E(IMPR)=27.197 E(VDW )=126.357 E(ELEC)=589.322 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=12.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1036302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4445.811 E(kin)=12993.737 temperature=501.688 | | Etotal =-17439.548 grad(E)=34.788 E(BOND)=4069.300 E(ANGL)=3349.462 | | E(DIHE)=2545.457 E(IMPR)=341.886 E(VDW )=966.901 E(ELEC)=-28815.021 | | E(HARM)=0.000 E(CDIH)=29.301 E(NCS )=0.000 E(NOE )=73.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4475.329 E(kin)=12942.051 temperature=499.692 | | Etotal =-17417.380 grad(E)=34.946 E(BOND)=4044.117 E(ANGL)=3435.196 | | E(DIHE)=2529.406 E(IMPR)=341.840 E(VDW )=884.693 E(ELEC)=-28741.150 | | E(HARM)=0.000 E(CDIH)=24.578 E(NCS )=0.000 E(NOE )=63.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.101 E(kin)=49.759 temperature=1.921 | | Etotal =54.702 grad(E)=0.204 E(BOND)=42.197 E(ANGL)=39.235 | | E(DIHE)=6.160 E(IMPR)=14.185 E(VDW )=67.707 E(ELEC)=76.014 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=6.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3503.285 E(kin)=12966.496 temperature=500.636 | | Etotal =-16469.781 grad(E)=35.440 E(BOND)=4149.560 E(ANGL)=3487.795 | | E(DIHE)=2597.753 E(IMPR)=345.390 E(VDW )=966.063 E(ELEC)=-28121.730 | | E(HARM)=0.000 E(CDIH)=25.550 E(NCS )=0.000 E(NOE )=79.838 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=877.674 E(kin)=71.231 temperature=2.750 | | Etotal =871.624 grad(E)=0.595 E(BOND)=130.804 E(ANGL)=68.243 | | E(DIHE)=115.959 E(IMPR)=26.733 E(VDW )=125.519 E(ELEC)=591.795 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=12.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4469.628 E(kin)=12885.446 temperature=497.507 | | Etotal =-17355.074 grad(E)=35.294 E(BOND)=4119.104 E(ANGL)=3493.792 | | E(DIHE)=2513.779 E(IMPR)=359.492 E(VDW )=754.242 E(ELEC)=-28694.057 | | E(HARM)=0.000 E(CDIH)=33.376 E(NCS )=0.000 E(NOE )=65.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4476.180 E(kin)=12952.449 temperature=500.094 | | Etotal =-17428.630 grad(E)=34.923 E(BOND)=4046.693 E(ANGL)=3462.730 | | E(DIHE)=2527.180 E(IMPR)=343.224 E(VDW )=804.380 E(ELEC)=-28715.658 | | E(HARM)=0.000 E(CDIH)=22.813 E(NCS )=0.000 E(NOE )=80.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.456 E(kin)=59.208 temperature=2.286 | | Etotal =63.516 grad(E)=0.238 E(BOND)=59.480 E(ANGL)=57.603 | | E(DIHE)=10.404 E(IMPR)=7.748 E(VDW )=66.071 E(ELEC)=70.705 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=14.008 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3547.507 E(kin)=12965.858 temperature=500.611 | | Etotal =-16513.365 grad(E)=35.417 E(BOND)=4144.884 E(ANGL)=3486.656 | | E(DIHE)=2594.545 E(IMPR)=345.292 E(VDW )=958.714 E(ELEC)=-28148.727 | | E(HARM)=0.000 E(CDIH)=25.426 E(NCS )=0.000 E(NOE )=79.846 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=881.139 E(kin)=70.790 temperature=2.733 | | Etotal =874.797 grad(E)=0.593 E(BOND)=130.200 E(ANGL)=67.997 | | E(DIHE)=114.264 E(IMPR)=26.175 E(VDW )=127.952 E(ELEC)=591.468 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=12.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4501.231 E(kin)=12926.693 temperature=499.099 | | Etotal =-17427.924 grad(E)=34.808 E(BOND)=4103.996 E(ANGL)=3341.563 | | E(DIHE)=2522.150 E(IMPR)=348.606 E(VDW )=724.196 E(ELEC)=-28585.255 | | E(HARM)=0.000 E(CDIH)=28.607 E(NCS )=0.000 E(NOE )=88.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4516.035 E(kin)=12952.717 temperature=500.104 | | Etotal =-17468.752 grad(E)=34.869 E(BOND)=4037.789 E(ANGL)=3445.660 | | E(DIHE)=2520.166 E(IMPR)=350.884 E(VDW )=725.942 E(ELEC)=-28647.238 | | E(HARM)=0.000 E(CDIH)=24.546 E(NCS )=0.000 E(NOE )=73.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.875 E(kin)=44.460 temperature=1.717 | | Etotal =50.771 grad(E)=0.183 E(BOND)=64.132 E(ANGL)=54.446 | | E(DIHE)=8.614 E(IMPR)=7.884 E(VDW )=43.343 E(ELEC)=94.267 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=4.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3589.617 E(kin)=12965.287 temperature=500.589 | | Etotal =-16554.904 grad(E)=35.393 E(BOND)=4140.228 E(ANGL)=3484.873 | | E(DIHE)=2591.312 E(IMPR)=345.535 E(VDW )=948.593 E(ELEC)=-28170.401 | | E(HARM)=0.000 E(CDIH)=25.387 E(NCS )=0.000 E(NOE )=79.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=884.137 E(kin)=69.903 temperature=2.699 | | Etotal =877.535 grad(E)=0.592 E(BOND)=129.887 E(ANGL)=67.980 | | E(DIHE)=112.792 E(IMPR)=25.677 E(VDW )=134.145 E(ELEC)=587.661 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=12.414 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1042433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4458.992 E(kin)=12967.335 temperature=500.668 | | Etotal =-17426.327 grad(E)=34.796 E(BOND)=4064.942 E(ANGL)=3469.999 | | E(DIHE)=2505.435 E(IMPR)=338.281 E(VDW )=765.436 E(ELEC)=-28663.242 | | E(HARM)=0.000 E(CDIH)=25.420 E(NCS )=0.000 E(NOE )=67.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4461.336 E(kin)=12945.536 temperature=499.827 | | Etotal =-17406.872 grad(E)=34.887 E(BOND)=4041.578 E(ANGL)=3462.524 | | E(DIHE)=2503.430 E(IMPR)=343.624 E(VDW )=764.053 E(ELEC)=-28626.332 | | E(HARM)=0.000 E(CDIH)=26.924 E(NCS )=0.000 E(NOE )=77.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.788 E(kin)=46.443 temperature=1.793 | | Etotal =50.681 grad(E)=0.101 E(BOND)=39.307 E(ANGL)=41.490 | | E(DIHE)=12.115 E(IMPR)=5.112 E(VDW )=26.578 E(ELEC)=49.869 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=9.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3625.939 E(kin)=12964.464 temperature=500.557 | | Etotal =-16590.402 grad(E)=35.372 E(BOND)=4136.117 E(ANGL)=3483.942 | | E(DIHE)=2587.650 E(IMPR)=345.455 E(VDW )=940.904 E(ELEC)=-28189.398 | | E(HARM)=0.000 E(CDIH)=25.451 E(NCS )=0.000 E(NOE )=79.476 | | 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 1200 steps ----------------------- | E(kin)+E(total)=882.900 E(kin)=69.197 temperature=2.672 | | Etotal =875.827 grad(E)=0.589 E(BOND)=128.921 E(ANGL)=67.234 | | E(DIHE)=111.832 E(IMPR)=25.161 E(VDW )=136.508 E(ELEC)=582.547 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=12.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4552.651 E(kin)=13001.694 temperature=501.995 | | Etotal =-17554.346 grad(E)=34.600 E(BOND)=4029.796 E(ANGL)=3410.165 | | E(DIHE)=2504.212 E(IMPR)=347.409 E(VDW )=694.856 E(ELEC)=-28638.788 | | E(HARM)=0.000 E(CDIH)=19.732 E(NCS )=0.000 E(NOE )=78.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4562.570 E(kin)=12962.718 temperature=500.490 | | Etotal =-17525.288 grad(E)=34.845 E(BOND)=4022.229 E(ANGL)=3429.778 | | E(DIHE)=2506.558 E(IMPR)=347.188 E(VDW )=705.511 E(ELEC)=-28634.679 | | E(HARM)=0.000 E(CDIH)=22.283 E(NCS )=0.000 E(NOE )=75.846 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.220 E(kin)=70.195 temperature=2.710 | | Etotal =73.825 grad(E)=0.200 E(BOND)=55.172 E(ANGL)=55.279 | | E(DIHE)=12.403 E(IMPR)=9.811 E(VDW )=58.549 E(ELEC)=57.052 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=4.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3663.404 E(kin)=12964.394 temperature=500.555 | | Etotal =-16627.798 grad(E)=35.351 E(BOND)=4131.562 E(ANGL)=3481.775 | | E(DIHE)=2584.406 E(IMPR)=345.524 E(VDW )=931.488 E(ELEC)=-28207.210 | | E(HARM)=0.000 E(CDIH)=25.325 E(NCS )=0.000 E(NOE )=79.331 | | 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 1250 steps ----------------------- | E(kin)+E(total)=884.388 E(kin)=69.238 temperature=2.673 | | Etotal =877.593 grad(E)=0.587 E(BOND)=128.747 E(ANGL)=67.635 | | E(DIHE)=110.746 E(IMPR)=24.733 E(VDW )=141.964 E(ELEC)=577.521 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=12.126 | | 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 1044069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4316.644 E(kin)=12943.611 temperature=499.752 | | Etotal =-17260.255 grad(E)=35.053 E(BOND)=4097.927 E(ANGL)=3443.380 | | E(DIHE)=2536.622 E(IMPR)=366.848 E(VDW )=746.466 E(ELEC)=-28537.746 | | E(HARM)=0.000 E(CDIH)=21.381 E(NCS )=0.000 E(NOE )=64.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4402.857 E(kin)=12920.708 temperature=498.868 | | Etotal =-17323.565 grad(E)=34.989 E(BOND)=4042.691 E(ANGL)=3447.540 | | E(DIHE)=2515.501 E(IMPR)=341.655 E(VDW )=703.037 E(ELEC)=-28484.182 | | E(HARM)=0.000 E(CDIH)=24.932 E(NCS )=0.000 E(NOE )=85.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.908 E(kin)=54.066 temperature=2.087 | | Etotal =88.781 grad(E)=0.182 E(BOND)=47.108 E(ANGL)=41.911 | | E(DIHE)=21.835 E(IMPR)=11.966 E(VDW )=40.355 E(ELEC)=45.380 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=8.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3691.844 E(kin)=12962.714 temperature=500.490 | | Etotal =-16654.558 grad(E)=35.337 E(BOND)=4128.144 E(ANGL)=3480.459 | | E(DIHE)=2581.756 E(IMPR)=345.376 E(VDW )=922.702 E(ELEC)=-28217.863 | | E(HARM)=0.000 E(CDIH)=25.309 E(NCS )=0.000 E(NOE )=79.559 | | 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 1300 steps ----------------------- | E(kin)+E(total)=878.960 E(kin)=69.228 temperature=2.673 | | Etotal =871.065 grad(E)=0.581 E(BOND)=127.733 E(ANGL)=67.153 | | E(DIHE)=109.485 E(IMPR)=24.378 E(VDW )=146.190 E(ELEC)=568.875 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=12.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4521.434 E(kin)=12852.947 temperature=496.252 | | Etotal =-17374.382 grad(E)=35.221 E(BOND)=4078.983 E(ANGL)=3472.321 | | E(DIHE)=2524.449 E(IMPR)=334.234 E(VDW )=674.354 E(ELEC)=-28562.995 | | E(HARM)=0.000 E(CDIH)=28.782 E(NCS )=0.000 E(NOE )=75.490 | | 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)=-4442.177 E(kin)=12974.796 temperature=500.956 | | Etotal =-17416.973 grad(E)=34.924 E(BOND)=4040.165 E(ANGL)=3435.098 | | E(DIHE)=2532.983 E(IMPR)=345.647 E(VDW )=754.133 E(ELEC)=-28623.627 | | E(HARM)=0.000 E(CDIH)=24.306 E(NCS )=0.000 E(NOE )=74.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.997 E(kin)=64.547 temperature=2.492 | | Etotal =109.360 grad(E)=0.322 E(BOND)=57.935 E(ANGL)=60.625 | | E(DIHE)=11.782 E(IMPR)=8.710 E(VDW )=27.727 E(ELEC)=56.358 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=4.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3719.635 E(kin)=12963.161 temperature=500.507 | | Etotal =-16682.796 grad(E)=35.322 E(BOND)=4124.885 E(ANGL)=3478.779 | | E(DIHE)=2579.950 E(IMPR)=345.386 E(VDW )=916.459 E(ELEC)=-28232.891 | | E(HARM)=0.000 E(CDIH)=25.272 E(NCS )=0.000 E(NOE )=79.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=874.287 E(kin)=69.098 temperature=2.668 | | Etotal =867.079 grad(E)=0.579 E(BOND)=126.932 E(ANGL)=67.468 | | E(DIHE)=107.856 E(IMPR)=23.981 E(VDW )=147.043 E(ELEC)=563.580 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=11.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4394.153 E(kin)=12975.604 temperature=500.988 | | Etotal =-17369.757 grad(E)=34.994 E(BOND)=4063.478 E(ANGL)=3442.664 | | E(DIHE)=2515.591 E(IMPR)=331.853 E(VDW )=652.276 E(ELEC)=-28490.363 | | E(HARM)=0.000 E(CDIH)=27.986 E(NCS )=0.000 E(NOE )=86.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4498.091 E(kin)=12936.408 temperature=499.474 | | Etotal =-17434.499 grad(E)=34.863 E(BOND)=4016.983 E(ANGL)=3446.429 | | E(DIHE)=2519.423 E(IMPR)=335.260 E(VDW )=603.462 E(ELEC)=-28456.044 | | E(HARM)=0.000 E(CDIH)=28.892 E(NCS )=0.000 E(NOE )=71.096 | | 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)=59.340 E(kin)=46.997 temperature=1.815 | | Etotal =78.913 grad(E)=0.119 E(BOND)=31.609 E(ANGL)=45.301 | | E(DIHE)=12.897 E(IMPR)=6.728 E(VDW )=41.733 E(ELEC)=54.302 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=8.879 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3747.437 E(kin)=12962.206 temperature=500.470 | | Etotal =-16709.642 grad(E)=35.305 E(BOND)=4121.032 E(ANGL)=3477.623 | | E(DIHE)=2577.788 E(IMPR)=345.024 E(VDW )=905.280 E(ELEC)=-28240.861 | | E(HARM)=0.000 E(CDIH)=25.402 E(NCS )=0.000 E(NOE )=79.070 | | 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 1400 steps ----------------------- | E(kin)+E(total)=870.675 E(kin)=68.612 temperature=2.649 | | Etotal =862.936 grad(E)=0.575 E(BOND)=126.384 E(ANGL)=67.072 | | E(DIHE)=106.535 E(IMPR)=23.657 E(VDW )=155.838 E(ELEC)=555.066 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=11.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1044499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4417.257 E(kin)=12960.304 temperature=500.397 | | Etotal =-17377.561 grad(E)=34.804 E(BOND)=4015.020 E(ANGL)=3400.026 | | E(DIHE)=2540.539 E(IMPR)=329.035 E(VDW )=715.197 E(ELEC)=-28479.423 | | E(HARM)=0.000 E(CDIH)=25.663 E(NCS )=0.000 E(NOE )=76.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4420.514 E(kin)=12952.048 temperature=500.078 | | Etotal =-17372.561 grad(E)=34.895 E(BOND)=4035.144 E(ANGL)=3440.014 | | E(DIHE)=2518.064 E(IMPR)=331.014 E(VDW )=729.284 E(ELEC)=-28535.923 | | E(HARM)=0.000 E(CDIH)=23.245 E(NCS )=0.000 E(NOE )=86.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.293 E(kin)=34.549 temperature=1.334 | | Etotal =34.003 grad(E)=0.124 E(BOND)=41.754 E(ANGL)=35.282 | | E(DIHE)=9.245 E(IMPR)=7.308 E(VDW )=41.570 E(ELEC)=46.877 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=11.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3770.646 E(kin)=12961.855 temperature=500.457 | | Etotal =-16732.501 grad(E)=35.291 E(BOND)=4118.070 E(ANGL)=3476.326 | | E(DIHE)=2575.728 E(IMPR)=344.541 E(VDW )=899.211 E(ELEC)=-28251.035 | | E(HARM)=0.000 E(CDIH)=25.327 E(NCS )=0.000 E(NOE )=79.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=864.304 E(kin)=67.748 temperature=2.616 | | Etotal =856.534 grad(E)=0.571 E(BOND)=125.411 E(ANGL)=66.585 | | E(DIHE)=105.261 E(IMPR)=23.426 E(VDW )=156.649 E(ELEC)=548.132 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=11.972 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1042754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4409.819 E(kin)=12921.752 temperature=498.908 | | Etotal =-17331.571 grad(E)=34.905 E(BOND)=4008.880 E(ANGL)=3414.153 | | E(DIHE)=2503.579 E(IMPR)=319.828 E(VDW )=685.631 E(ELEC)=-28364.998 | | E(HARM)=0.000 E(CDIH)=26.801 E(NCS )=0.000 E(NOE )=74.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4406.669 E(kin)=12948.418 temperature=499.938 | | Etotal =-17355.087 grad(E)=34.912 E(BOND)=4023.131 E(ANGL)=3424.714 | | E(DIHE)=2510.965 E(IMPR)=329.567 E(VDW )=663.691 E(ELEC)=-28413.098 | | E(HARM)=0.000 E(CDIH)=24.216 E(NCS )=0.000 E(NOE )=81.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.863 E(kin)=43.062 temperature=1.663 | | Etotal =44.779 grad(E)=0.159 E(BOND)=41.758 E(ANGL)=33.663 | | E(DIHE)=11.882 E(IMPR)=7.471 E(VDW )=33.327 E(ELEC)=28.889 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=8.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3791.847 E(kin)=12961.407 temperature=500.439 | | Etotal =-16753.254 grad(E)=35.278 E(BOND)=4114.905 E(ANGL)=3474.606 | | E(DIHE)=2573.570 E(IMPR)=344.042 E(VDW )=891.361 E(ELEC)=-28256.437 | | E(HARM)=0.000 E(CDIH)=25.290 E(NCS )=0.000 E(NOE )=79.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=857.420 E(kin)=67.115 temperature=2.591 | | Etotal =849.560 grad(E)=0.566 E(BOND)=124.708 E(ANGL)=66.403 | | E(DIHE)=104.166 E(IMPR)=23.228 E(VDW )=159.829 E(ELEC)=539.730 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=11.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1041090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4496.592 E(kin)=12951.344 temperature=500.051 | | Etotal =-17447.936 grad(E)=35.092 E(BOND)=4064.056 E(ANGL)=3458.593 | | E(DIHE)=2549.934 E(IMPR)=341.495 E(VDW )=520.159 E(ELEC)=-28489.663 | | E(HARM)=0.000 E(CDIH)=30.947 E(NCS )=0.000 E(NOE )=76.542 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4470.447 E(kin)=12962.751 temperature=500.491 | | Etotal =-17433.198 grad(E)=34.840 E(BOND)=4022.755 E(ANGL)=3407.951 | | E(DIHE)=2528.874 E(IMPR)=330.375 E(VDW )=632.080 E(ELEC)=-28449.279 | | E(HARM)=0.000 E(CDIH)=25.242 E(NCS )=0.000 E(NOE )=68.803 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.325 E(kin)=53.903 temperature=2.081 | | Etotal =58.193 grad(E)=0.119 E(BOND)=55.967 E(ANGL)=49.820 | | E(DIHE)=12.751 E(IMPR)=11.888 E(VDW )=54.867 E(ELEC)=54.181 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=6.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3813.737 E(kin)=12961.451 temperature=500.441 | | Etotal =-16775.188 grad(E)=35.264 E(BOND)=4111.933 E(ANGL)=3472.456 | | E(DIHE)=2572.128 E(IMPR)=343.601 E(VDW )=882.997 E(ELEC)=-28262.658 | | E(HARM)=0.000 E(CDIH)=25.289 E(NCS )=0.000 E(NOE )=79.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=851.985 E(kin)=66.731 temperature=2.576 | | Etotal =844.400 grad(E)=0.563 E(BOND)=124.164 E(ANGL)=66.977 | | E(DIHE)=102.801 E(IMPR)=23.077 E(VDW )=164.064 E(ELEC)=532.134 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=11.884 | | 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 1038976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4458.938 E(kin)=12939.737 temperature=499.603 | | Etotal =-17398.675 grad(E)=35.207 E(BOND)=4125.023 E(ANGL)=3479.976 | | E(DIHE)=2526.551 E(IMPR)=316.879 E(VDW )=712.520 E(ELEC)=-28659.886 | | E(HARM)=0.000 E(CDIH)=18.854 E(NCS )=0.000 E(NOE )=81.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4491.395 E(kin)=12945.189 temperature=499.813 | | Etotal =-17436.584 grad(E)=34.882 E(BOND)=4025.739 E(ANGL)=3441.075 | | E(DIHE)=2538.528 E(IMPR)=334.919 E(VDW )=656.438 E(ELEC)=-28522.706 | | E(HARM)=0.000 E(CDIH)=25.266 E(NCS )=0.000 E(NOE )=64.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.801 E(kin)=46.667 temperature=1.802 | | Etotal =56.831 grad(E)=0.148 E(BOND)=47.381 E(ANGL)=41.550 | | E(DIHE)=7.631 E(IMPR)=12.517 E(VDW )=87.117 E(ELEC)=73.134 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=10.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3834.914 E(kin)=12960.943 temperature=500.421 | | Etotal =-16795.857 grad(E)=35.252 E(BOND)=4109.239 E(ANGL)=3471.475 | | E(DIHE)=2571.078 E(IMPR)=343.330 E(VDW )=875.917 E(ELEC)=-28270.784 | | E(HARM)=0.000 E(CDIH)=25.288 E(NCS )=0.000 E(NOE )=78.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=846.842 E(kin)=66.256 temperature=2.558 | | Etotal =839.091 grad(E)=0.558 E(BOND)=123.410 E(ANGL)=66.555 | | E(DIHE)=101.360 E(IMPR)=22.871 E(VDW )=166.934 E(ELEC)=525.863 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=12.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1036729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4554.057 E(kin)=12868.096 temperature=496.837 | | Etotal =-17422.153 grad(E)=34.946 E(BOND)=4005.844 E(ANGL)=3428.406 | | E(DIHE)=2527.400 E(IMPR)=340.261 E(VDW )=495.586 E(ELEC)=-28326.691 | | E(HARM)=0.000 E(CDIH)=27.942 E(NCS )=0.000 E(NOE )=79.099 | | 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)=-4523.791 E(kin)=12958.562 temperature=500.330 | | Etotal =-17482.353 grad(E)=34.862 E(BOND)=4038.094 E(ANGL)=3428.381 | | E(DIHE)=2524.143 E(IMPR)=336.479 E(VDW )=659.638 E(ELEC)=-28561.548 | | E(HARM)=0.000 E(CDIH)=22.566 E(NCS )=0.000 E(NOE )=69.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.634 E(kin)=69.557 temperature=2.686 | | Etotal =80.894 grad(E)=0.218 E(BOND)=54.393 E(ANGL)=52.035 | | E(DIHE)=12.219 E(IMPR)=8.053 E(VDW )=73.250 E(ELEC)=87.115 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=4.907 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3855.789 E(kin)=12960.870 temperature=500.419 | | Etotal =-16816.660 grad(E)=35.240 E(BOND)=4107.083 E(ANGL)=3470.169 | | E(DIHE)=2569.656 E(IMPR)=343.122 E(VDW )=869.363 E(ELEC)=-28279.595 | | E(HARM)=0.000 E(CDIH)=25.205 E(NCS )=0.000 E(NOE )=78.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=842.284 E(kin)=66.360 temperature=2.562 | | Etotal =834.737 grad(E)=0.555 E(BOND)=122.502 E(ANGL)=66.573 | | E(DIHE)=100.159 E(IMPR)=22.596 E(VDW )=168.996 E(ELEC)=520.449 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=12.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1035532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4328.671 E(kin)=12932.995 temperature=499.342 | | Etotal =-17261.666 grad(E)=35.013 E(BOND)=4051.872 E(ANGL)=3416.487 | | E(DIHE)=2524.624 E(IMPR)=326.262 E(VDW )=770.394 E(ELEC)=-28451.243 | | E(HARM)=0.000 E(CDIH)=17.755 E(NCS )=0.000 E(NOE )=82.184 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4386.613 E(kin)=12924.199 temperature=499.003 | | Etotal =-17310.812 grad(E)=34.944 E(BOND)=4051.560 E(ANGL)=3436.659 | | E(DIHE)=2514.249 E(IMPR)=329.812 E(VDW )=708.368 E(ELEC)=-28452.483 | | E(HARM)=0.000 E(CDIH)=24.450 E(NCS )=0.000 E(NOE )=76.573 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.385 E(kin)=59.878 temperature=2.312 | | Etotal =76.380 grad(E)=0.172 E(BOND)=65.034 E(ANGL)=46.021 | | E(DIHE)=11.584 E(IMPR)=6.978 E(VDW )=114.962 E(ELEC)=101.758 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=4.497 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3871.402 E(kin)=12959.792 temperature=500.377 | | Etotal =-16831.193 grad(E)=35.232 E(BOND)=4105.450 E(ANGL)=3469.184 | | E(DIHE)=2568.026 E(IMPR)=342.731 E(VDW )=864.628 E(ELEC)=-28284.680 | | E(HARM)=0.000 E(CDIH)=25.183 E(NCS )=0.000 E(NOE )=78.286 | | 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 1700 steps ----------------------- | E(kin)+E(total)=834.732 E(kin)=66.468 temperature=2.566 | | Etotal =826.701 grad(E)=0.550 E(BOND)=121.564 E(ANGL)=66.302 | | E(DIHE)=99.138 E(IMPR)=22.406 E(VDW )=169.848 E(ELEC)=513.866 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=11.919 | | 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 1033186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4402.508 E(kin)=12979.500 temperature=501.138 | | Etotal =-17382.008 grad(E)=34.845 E(BOND)=3986.923 E(ANGL)=3472.300 | | E(DIHE)=2519.936 E(IMPR)=336.968 E(VDW )=639.703 E(ELEC)=-28425.395 | | E(HARM)=0.000 E(CDIH)=25.263 E(NCS )=0.000 E(NOE )=62.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4373.315 E(kin)=12960.858 temperature=500.418 | | Etotal =-17334.173 grad(E)=34.921 E(BOND)=4055.983 E(ANGL)=3445.917 | | E(DIHE)=2508.925 E(IMPR)=334.849 E(VDW )=753.250 E(ELEC)=-28525.580 | | E(HARM)=0.000 E(CDIH)=23.398 E(NCS )=0.000 E(NOE )=69.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.413 E(kin)=66.125 temperature=2.553 | | Etotal =77.930 grad(E)=0.222 E(BOND)=66.677 E(ANGL)=51.566 | | E(DIHE)=9.727 E(IMPR)=5.897 E(VDW )=65.896 E(ELEC)=69.072 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=9.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3885.742 E(kin)=12959.822 temperature=500.378 | | Etotal =-16845.564 grad(E)=35.223 E(BOND)=4104.037 E(ANGL)=3468.519 | | E(DIHE)=2566.337 E(IMPR)=342.505 E(VDW )=861.445 E(ELEC)=-28291.563 | | E(HARM)=0.000 E(CDIH)=25.132 E(NCS )=0.000 E(NOE )=78.023 | | 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 1750 steps ----------------------- | E(kin)+E(total)=827.000 E(kin)=66.458 temperature=2.566 | | Etotal =819.209 grad(E)=0.546 E(BOND)=120.626 E(ANGL)=66.040 | | E(DIHE)=98.220 E(IMPR)=22.145 E(VDW )=168.797 E(ELEC)=508.193 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=11.964 | | 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 1031528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4351.863 E(kin)=12797.009 temperature=494.092 | | Etotal =-17148.872 grad(E)=35.617 E(BOND)=4110.113 E(ANGL)=3402.534 | | E(DIHE)=2530.486 E(IMPR)=320.757 E(VDW )=600.602 E(ELEC)=-28217.884 | | E(HARM)=0.000 E(CDIH)=23.661 E(NCS )=0.000 E(NOE )=80.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4354.508 E(kin)=12941.539 temperature=499.672 | | Etotal =-17296.047 grad(E)=34.955 E(BOND)=4054.005 E(ANGL)=3431.904 | | E(DIHE)=2514.960 E(IMPR)=330.684 E(VDW )=607.604 E(ELEC)=-28331.542 | | E(HARM)=0.000 E(CDIH)=27.333 E(NCS )=0.000 E(NOE )=69.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.573 E(kin)=68.724 temperature=2.653 | | Etotal =75.189 grad(E)=0.292 E(BOND)=62.069 E(ANGL)=55.180 | | E(DIHE)=12.119 E(IMPR)=6.427 E(VDW )=27.756 E(ELEC)=66.486 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=9.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3898.763 E(kin)=12959.315 temperature=500.359 | | Etotal =-16858.078 grad(E)=35.215 E(BOND)=4102.647 E(ANGL)=3467.502 | | E(DIHE)=2564.910 E(IMPR)=342.177 E(VDW )=854.394 E(ELEC)=-28292.674 | | E(HARM)=0.000 E(CDIH)=25.193 E(NCS )=0.000 E(NOE )=77.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=819.088 E(kin)=66.590 temperature=2.571 | | Etotal =811.233 grad(E)=0.542 E(BOND)=119.670 E(ANGL)=66.037 | | E(DIHE)=97.234 E(IMPR)=21.948 E(VDW )=171.647 E(ELEC)=501.251 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=12.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4294.650 E(kin)=12966.035 temperature=500.618 | | Etotal =-17260.686 grad(E)=35.282 E(BOND)=4044.912 E(ANGL)=3365.047 | | E(DIHE)=2527.367 E(IMPR)=332.021 E(VDW )=649.715 E(ELEC)=-28275.457 | | E(HARM)=0.000 E(CDIH)=27.168 E(NCS )=0.000 E(NOE )=68.542 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4303.392 E(kin)=12946.281 temperature=499.855 | | Etotal =-17249.673 grad(E)=35.067 E(BOND)=4063.624 E(ANGL)=3443.555 | | E(DIHE)=2526.857 E(IMPR)=324.828 E(VDW )=620.822 E(ELEC)=-28321.641 | | E(HARM)=0.000 E(CDIH)=27.593 E(NCS )=0.000 E(NOE )=64.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.997 E(kin)=63.630 temperature=2.457 | | Etotal =64.271 grad(E)=0.234 E(BOND)=64.405 E(ANGL)=48.410 | | E(DIHE)=14.690 E(IMPR)=8.079 E(VDW )=30.227 E(ELEC)=67.524 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=11.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3909.699 E(kin)=12958.962 temperature=500.345 | | Etotal =-16868.661 grad(E)=35.211 E(BOND)=4101.592 E(ANGL)=3466.855 | | E(DIHE)=2563.882 E(IMPR)=341.708 E(VDW )=848.082 E(ELEC)=-28293.457 | | E(HARM)=0.000 E(CDIH)=25.258 E(NCS )=0.000 E(NOE )=77.419 | | 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 1850 steps ----------------------- | E(kin)+E(total)=810.614 E(kin)=66.545 temperature=2.569 | | Etotal =802.780 grad(E)=0.537 E(BOND)=118.685 E(ANGL)=65.738 | | E(DIHE)=96.140 E(IMPR)=21.872 E(VDW )=173.567 E(ELEC)=494.578 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=12.174 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1029761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4192.837 E(kin)=12888.514 temperature=497.625 | | Etotal =-17081.350 grad(E)=35.113 E(BOND)=4037.393 E(ANGL)=3585.659 | | E(DIHE)=2474.198 E(IMPR)=335.650 E(VDW )=589.880 E(ELEC)=-28188.100 | | E(HARM)=0.000 E(CDIH)=25.156 E(NCS )=0.000 E(NOE )=58.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4187.786 E(kin)=12934.056 temperature=499.383 | | Etotal =-17121.842 grad(E)=35.128 E(BOND)=4066.119 E(ANGL)=3506.387 | | E(DIHE)=2481.722 E(IMPR)=326.297 E(VDW )=564.891 E(ELEC)=-28163.125 | | E(HARM)=0.000 E(CDIH)=25.854 E(NCS )=0.000 E(NOE )=70.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.069 E(kin)=79.429 temperature=3.067 | | Etotal =83.708 grad(E)=0.283 E(BOND)=64.815 E(ANGL)=55.944 | | E(DIHE)=19.510 E(IMPR)=10.135 E(VDW )=28.636 E(ELEC)=63.795 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=8.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3917.017 E(kin)=12958.307 temperature=500.320 | | Etotal =-16875.324 grad(E)=35.209 E(BOND)=4100.659 E(ANGL)=3467.895 | | E(DIHE)=2561.720 E(IMPR)=341.303 E(VDW )=840.629 E(ELEC)=-28290.027 | | E(HARM)=0.000 E(CDIH)=25.274 E(NCS )=0.000 E(NOE )=77.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=801.169 E(kin)=67.035 temperature=2.588 | | Etotal =793.299 grad(E)=0.532 E(BOND)=117.721 E(ANGL)=65.804 | | E(DIHE)=95.826 E(IMPR)=21.785 E(VDW )=177.227 E(ELEC)=488.582 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=12.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1029216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4477.587 E(kin)=12941.537 temperature=499.672 | | Etotal =-17419.124 grad(E)=35.063 E(BOND)=4116.974 E(ANGL)=3354.432 | | E(DIHE)=2511.937 E(IMPR)=338.519 E(VDW )=702.847 E(ELEC)=-28535.315 | | E(HARM)=0.000 E(CDIH)=19.624 E(NCS )=0.000 E(NOE )=71.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4373.675 E(kin)=12987.786 temperature=501.458 | | Etotal =-17361.461 grad(E)=34.922 E(BOND)=4042.667 E(ANGL)=3432.687 | | E(DIHE)=2496.734 E(IMPR)=342.876 E(VDW )=633.972 E(ELEC)=-28405.902 | | E(HARM)=0.000 E(CDIH)=23.134 E(NCS )=0.000 E(NOE )=72.369 | | 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)=114.669 E(kin)=64.791 temperature=2.502 | | Etotal =111.976 grad(E)=0.141 E(BOND)=61.681 E(ANGL)=80.912 | | E(DIHE)=14.053 E(IMPR)=6.701 E(VDW )=41.793 E(ELEC)=96.876 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=10.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3928.726 E(kin)=12959.063 temperature=500.349 | | Etotal =-16887.789 grad(E)=35.202 E(BOND)=4099.172 E(ANGL)=3466.992 | | E(DIHE)=2560.053 E(IMPR)=341.343 E(VDW )=835.330 E(ELEC)=-28292.998 | | E(HARM)=0.000 E(CDIH)=25.219 E(NCS )=0.000 E(NOE )=77.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=794.330 E(kin)=67.140 temperature=2.592 | | Etotal =787.028 grad(E)=0.527 E(BOND)=116.980 E(ANGL)=66.468 | | E(DIHE)=95.172 E(IMPR)=21.532 E(VDW )=178.089 E(ELEC)=482.874 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=12.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1029367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4232.725 E(kin)=12982.588 temperature=501.257 | | Etotal =-17215.313 grad(E)=35.100 E(BOND)=4099.264 E(ANGL)=3564.344 | | E(DIHE)=2496.519 E(IMPR)=335.822 E(VDW )=720.537 E(ELEC)=-28527.959 | | E(HARM)=0.000 E(CDIH)=29.258 E(NCS )=0.000 E(NOE )=66.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4351.730 E(kin)=12919.465 temperature=498.820 | | Etotal =-17271.195 grad(E)=34.971 E(BOND)=4040.791 E(ANGL)=3476.701 | | E(DIHE)=2525.672 E(IMPR)=335.308 E(VDW )=785.671 E(ELEC)=-28525.865 | | E(HARM)=0.000 E(CDIH)=22.963 E(NCS )=0.000 E(NOE )=67.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.464 E(kin)=52.318 temperature=2.020 | | Etotal =84.948 grad(E)=0.176 E(BOND)=50.839 E(ANGL)=50.434 | | E(DIHE)=15.506 E(IMPR)=3.596 E(VDW )=34.948 E(ELEC)=75.485 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=9.097 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3939.301 E(kin)=12958.073 temperature=500.311 | | Etotal =-16897.374 grad(E)=35.196 E(BOND)=4097.712 E(ANGL)=3467.235 | | E(DIHE)=2559.194 E(IMPR)=341.192 E(VDW )=834.089 E(ELEC)=-28298.820 | | E(HARM)=0.000 E(CDIH)=25.163 E(NCS )=0.000 E(NOE )=76.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=787.204 E(kin)=67.095 temperature=2.591 | | Etotal =779.545 grad(E)=0.523 E(BOND)=116.147 E(ANGL)=66.132 | | E(DIHE)=94.160 E(IMPR)=21.289 E(VDW )=176.106 E(ELEC)=478.333 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=12.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8689 SELRPN: 0 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.02710 0.06344 0.01817 ang. mom. [amu A/ps] :-497672.48275 357644.17345 484339.25219 kin. ener. [Kcal/mol] : 2.64226 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 21561 exclusions, 7197 interactions(1-4) and 14364 GB exclusions NBONDS: found 1029166 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)=-2509.085 E(kin)=12882.058 temperature=497.376 | | Etotal =-15391.143 grad(E)=34.636 E(BOND)=4029.258 E(ANGL)=3659.845 | | E(DIHE)=4160.864 E(IMPR)=470.151 E(VDW )=720.537 E(ELEC)=-28527.959 | | E(HARM)=0.000 E(CDIH)=29.258 E(NCS )=0.000 E(NOE )=66.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2568.279 E(kin)=12992.708 temperature=501.648 | | Etotal =-15560.987 grad(E)=35.064 E(BOND)=4127.541 E(ANGL)=3426.649 | | E(DIHE)=3985.958 E(IMPR)=434.339 E(VDW )=556.549 E(ELEC)=-28213.156 | | E(HARM)=0.000 E(CDIH)=25.170 E(NCS )=0.000 E(NOE )=95.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.661 E(kin)=12961.218 temperature=500.432 | | Etotal =-15450.879 grad(E)=35.279 E(BOND)=4084.228 E(ANGL)=3568.589 | | E(DIHE)=4036.083 E(IMPR)=428.510 E(VDW )=678.822 E(ELEC)=-28343.198 | | E(HARM)=0.000 E(CDIH)=24.102 E(NCS )=0.000 E(NOE )=71.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.642 E(kin)=84.844 temperature=3.276 | | Etotal =107.067 grad(E)=0.344 E(BOND)=48.383 E(ANGL)=69.881 | | E(DIHE)=45.633 E(IMPR)=12.093 E(VDW )=97.234 E(ELEC)=127.445 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=14.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1027271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2502.774 E(kin)=12928.355 temperature=499.163 | | Etotal =-15431.129 grad(E)=35.385 E(BOND)=4148.467 E(ANGL)=3497.304 | | E(DIHE)=3969.852 E(IMPR)=396.178 E(VDW )=493.076 E(ELEC)=-28033.602 | | E(HARM)=0.000 E(CDIH)=23.678 E(NCS )=0.000 E(NOE )=73.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2543.351 E(kin)=12941.663 temperature=499.677 | | Etotal =-15485.015 grad(E)=35.280 E(BOND)=4077.849 E(ANGL)=3522.733 | | E(DIHE)=3975.593 E(IMPR)=410.548 E(VDW )=474.171 E(ELEC)=-28056.179 | | E(HARM)=0.000 E(CDIH)=25.284 E(NCS )=0.000 E(NOE )=84.987 | | 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)=28.617 E(kin)=54.740 temperature=2.113 | | Etotal =62.192 grad(E)=0.227 E(BOND)=62.693 E(ANGL)=69.076 | | E(DIHE)=11.293 E(IMPR)=11.383 E(VDW )=68.559 E(ELEC)=89.756 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=10.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2516.506 E(kin)=12951.441 temperature=500.055 | | Etotal =-15467.947 grad(E)=35.280 E(BOND)=4081.039 E(ANGL)=3545.661 | | E(DIHE)=4005.838 E(IMPR)=419.529 E(VDW )=576.496 E(ELEC)=-28199.689 | | E(HARM)=0.000 E(CDIH)=24.693 E(NCS )=0.000 E(NOE )=78.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=56.172 E(kin)=72.063 temperature=2.782 | | Etotal =89.201 grad(E)=0.292 E(BOND)=56.088 E(ANGL)=73.165 | | E(DIHE)=44.941 E(IMPR)=14.784 E(VDW )=132.468 E(ELEC)=180.953 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=13.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2663.179 E(kin)=12988.353 temperature=501.480 | | Etotal =-15651.532 grad(E)=35.097 E(BOND)=4118.601 E(ANGL)=3411.649 | | E(DIHE)=3972.818 E(IMPR)=402.806 E(VDW )=612.074 E(ELEC)=-28274.305 | | E(HARM)=0.000 E(CDIH)=30.742 E(NCS )=0.000 E(NOE )=74.084 | | 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)=-2540.559 E(kin)=12971.162 temperature=500.816 | | Etotal =-15511.721 grad(E)=35.302 E(BOND)=4084.910 E(ANGL)=3497.333 | | E(DIHE)=3977.625 E(IMPR)=392.615 E(VDW )=589.260 E(ELEC)=-28162.587 | | E(HARM)=0.000 E(CDIH)=23.116 E(NCS )=0.000 E(NOE )=86.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.047 E(kin)=47.836 temperature=1.847 | | Etotal =92.103 grad(E)=0.116 E(BOND)=52.564 E(ANGL)=58.852 | | E(DIHE)=10.233 E(IMPR)=7.541 E(VDW )=35.135 E(ELEC)=71.862 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=8.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2524.524 E(kin)=12958.015 temperature=500.308 | | Etotal =-15482.538 grad(E)=35.287 E(BOND)=4082.329 E(ANGL)=3529.551 | | E(DIHE)=3996.434 E(IMPR)=410.558 E(VDW )=580.751 E(ELEC)=-28187.321 | | E(HARM)=0.000 E(CDIH)=24.167 E(NCS )=0.000 E(NOE )=80.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=62.567 E(kin)=65.660 temperature=2.535 | | Etotal =92.510 grad(E)=0.248 E(BOND)=54.968 E(ANGL)=72.404 | | E(DIHE)=39.475 E(IMPR)=18.045 E(VDW )=110.210 E(ELEC)=154.456 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=12.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1026850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2729.947 E(kin)=12940.414 temperature=499.629 | | Etotal =-15670.361 grad(E)=35.047 E(BOND)=4045.009 E(ANGL)=3463.477 | | E(DIHE)=3958.691 E(IMPR)=406.259 E(VDW )=631.328 E(ELEC)=-28291.891 | | E(HARM)=0.000 E(CDIH)=24.789 E(NCS )=0.000 E(NOE )=91.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2666.715 E(kin)=12956.719 temperature=500.258 | | Etotal =-15623.434 grad(E)=35.204 E(BOND)=4072.360 E(ANGL)=3501.620 | | E(DIHE)=3975.621 E(IMPR)=399.607 E(VDW )=592.609 E(ELEC)=-28277.814 | | E(HARM)=0.000 E(CDIH)=29.242 E(NCS )=0.000 E(NOE )=83.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.647 E(kin)=54.938 temperature=2.121 | | Etotal =71.561 grad(E)=0.148 E(BOND)=53.459 E(ANGL)=56.631 | | E(DIHE)=9.080 E(IMPR)=9.986 E(VDW )=45.110 E(ELEC)=54.716 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=5.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2560.072 E(kin)=12957.691 temperature=500.296 | | Etotal =-15517.762 grad(E)=35.266 E(BOND)=4079.837 E(ANGL)=3522.568 | | E(DIHE)=3991.230 E(IMPR)=407.820 E(VDW )=583.715 E(ELEC)=-28209.945 | | E(HARM)=0.000 E(CDIH)=25.436 E(NCS )=0.000 E(NOE )=81.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.549 E(kin)=63.153 temperature=2.438 | | Etotal =106.869 grad(E)=0.230 E(BOND)=54.765 E(ANGL)=69.855 | | E(DIHE)=35.645 E(IMPR)=17.078 E(VDW )=98.208 E(ELEC)=142.044 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=11.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.00995 -0.02482 0.01505 ang. mom. [amu A/ps] : 464322.55613 278812.01490-124096.76802 kin. ener. [Kcal/mol] : 0.48882 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-3203.731 E(kin)=12276.281 temperature=473.987 | | Etotal =-15480.012 grad(E)=34.587 E(BOND)=3974.561 E(ANGL)=3561.771 | | E(DIHE)=3958.691 E(IMPR)=568.763 E(VDW )=631.328 E(ELEC)=-28291.891 | | E(HARM)=0.000 E(CDIH)=24.789 E(NCS )=0.000 E(NOE )=91.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1029507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3752.729 E(kin)=12314.792 temperature=475.474 | | Etotal =-16067.521 grad(E)=34.275 E(BOND)=3878.634 E(ANGL)=3363.616 | | E(DIHE)=3968.222 E(IMPR)=412.884 E(VDW )=613.914 E(ELEC)=-28416.171 | | E(HARM)=0.000 E(CDIH)=31.644 E(NCS )=0.000 E(NOE )=79.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3552.041 E(kin)=12370.550 temperature=477.626 | | Etotal =-15922.591 grad(E)=34.681 E(BOND)=3964.553 E(ANGL)=3439.687 | | E(DIHE)=3945.492 E(IMPR)=467.309 E(VDW )=561.614 E(ELEC)=-28417.259 | | E(HARM)=0.000 E(CDIH)=30.677 E(NCS )=0.000 E(NOE )=85.335 | | 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)=186.482 E(kin)=80.744 temperature=3.118 | | Etotal =164.334 grad(E)=0.275 E(BOND)=72.303 E(ANGL)=77.397 | | E(DIHE)=16.572 E(IMPR)=27.299 E(VDW )=41.484 E(ELEC)=49.621 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=8.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3794.312 E(kin)=12372.411 temperature=477.698 | | Etotal =-16166.723 grad(E)=34.598 E(BOND)=4013.347 E(ANGL)=3326.895 | | E(DIHE)=3932.737 E(IMPR)=452.512 E(VDW )=588.315 E(ELEC)=-28580.617 | | E(HARM)=0.000 E(CDIH)=23.873 E(NCS )=0.000 E(NOE )=76.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3719.569 E(kin)=12312.047 temperature=475.368 | | Etotal =-16031.616 grad(E)=34.560 E(BOND)=3960.069 E(ANGL)=3387.572 | | E(DIHE)=3957.366 E(IMPR)=444.468 E(VDW )=657.690 E(ELEC)=-28543.725 | | E(HARM)=0.000 E(CDIH)=23.595 E(NCS )=0.000 E(NOE )=81.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.447 E(kin)=59.505 temperature=2.297 | | Etotal =68.262 grad(E)=0.211 E(BOND)=60.336 E(ANGL)=47.840 | | E(DIHE)=20.772 E(IMPR)=23.303 E(VDW )=34.420 E(ELEC)=55.149 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=4.902 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3635.805 E(kin)=12341.299 temperature=476.497 | | Etotal =-15977.104 grad(E)=34.620 E(BOND)=3962.311 E(ANGL)=3413.629 | | E(DIHE)=3951.429 E(IMPR)=455.888 E(VDW )=609.652 E(ELEC)=-28480.492 | | E(HARM)=0.000 E(CDIH)=27.136 E(NCS )=0.000 E(NOE )=83.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.886 E(kin)=76.720 temperature=2.962 | | Etotal =137.129 grad(E)=0.253 E(BOND)=66.627 E(ANGL)=69.415 | | E(DIHE)=19.706 E(IMPR)=27.831 E(VDW )=61.323 E(ELEC)=82.160 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=7.219 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1034497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3942.152 E(kin)=12227.016 temperature=472.085 | | Etotal =-16169.168 grad(E)=34.635 E(BOND)=4040.679 E(ANGL)=3365.693 | | E(DIHE)=3979.765 E(IMPR)=422.168 E(VDW )=724.108 E(ELEC)=-28823.588 | | E(HARM)=0.000 E(CDIH)=15.902 E(NCS )=0.000 E(NOE )=106.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3926.305 E(kin)=12316.852 temperature=475.553 | | Etotal =-16243.158 grad(E)=34.380 E(BOND)=3932.379 E(ANGL)=3334.550 | | E(DIHE)=3943.437 E(IMPR)=440.656 E(VDW )=655.641 E(ELEC)=-28656.081 | | E(HARM)=0.000 E(CDIH)=22.295 E(NCS )=0.000 E(NOE )=83.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.124 E(kin)=60.052 temperature=2.319 | | Etotal =63.660 grad(E)=0.154 E(BOND)=59.573 E(ANGL)=42.587 | | E(DIHE)=16.651 E(IMPR)=10.197 E(VDW )=46.088 E(ELEC)=83.574 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=8.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3732.638 E(kin)=12333.150 temperature=476.182 | | Etotal =-16065.788 grad(E)=34.540 E(BOND)=3952.333 E(ANGL)=3387.270 | | E(DIHE)=3948.765 E(IMPR)=450.811 E(VDW )=624.982 E(ELEC)=-28539.022 | | E(HARM)=0.000 E(CDIH)=25.522 E(NCS )=0.000 E(NOE )=83.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.915 E(kin)=72.518 temperature=2.800 | | Etotal =172.096 grad(E)=0.251 E(BOND)=65.890 E(ANGL)=72.156 | | E(DIHE)=19.118 E(IMPR)=24.548 E(VDW )=60.704 E(ELEC)=116.961 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=7.573 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1037400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4107.834 E(kin)=12278.883 temperature=474.087 | | Etotal =-16386.717 grad(E)=34.364 E(BOND)=3985.513 E(ANGL)=3340.406 | | E(DIHE)=3979.374 E(IMPR)=422.632 E(VDW )=793.491 E(ELEC)=-28995.525 | | E(HARM)=0.000 E(CDIH)=18.734 E(NCS )=0.000 E(NOE )=68.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4040.106 E(kin)=12323.365 temperature=475.805 | | Etotal =-16363.471 grad(E)=34.275 E(BOND)=3920.815 E(ANGL)=3342.393 | | E(DIHE)=3959.358 E(IMPR)=432.559 E(VDW )=797.580 E(ELEC)=-28909.530 | | E(HARM)=0.000 E(CDIH)=20.751 E(NCS )=0.000 E(NOE )=72.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.871 E(kin)=52.965 temperature=2.045 | | Etotal =79.178 grad(E)=0.185 E(BOND)=51.969 E(ANGL)=41.830 | | E(DIHE)=8.530 E(IMPR)=14.644 E(VDW )=66.476 E(ELEC)=107.545 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=13.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3809.505 E(kin)=12330.704 temperature=476.088 | | Etotal =-16140.209 grad(E)=34.474 E(BOND)=3944.454 E(ANGL)=3376.050 | | E(DIHE)=3951.413 E(IMPR)=446.248 E(VDW )=668.131 E(ELEC)=-28631.649 | | E(HARM)=0.000 E(CDIH)=24.330 E(NCS )=0.000 E(NOE )=80.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.388 E(kin)=68.289 temperature=2.637 | | Etotal =200.986 grad(E)=0.263 E(BOND)=64.168 E(ANGL)=68.702 | | E(DIHE)=17.701 E(IMPR)=23.833 E(VDW )=97.232 E(ELEC)=197.207 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=10.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.02006 0.06140 0.01152 ang. mom. [amu A/ps] :-465211.55801 -44352.23493-365455.23804 kin. ener. [Kcal/mol] : 2.23502 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-4577.438 E(kin)=11617.283 temperature=448.543 | | Etotal =-16194.722 grad(E)=33.996 E(BOND)=3918.997 E(ANGL)=3429.865 | | E(DIHE)=3979.374 E(IMPR)=591.684 E(VDW )=793.491 E(ELEC)=-28995.525 | | E(HARM)=0.000 E(CDIH)=18.734 E(NCS )=0.000 E(NOE )=68.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5293.619 E(kin)=11583.590 temperature=447.242 | | Etotal =-16877.210 grad(E)=33.896 E(BOND)=3854.744 E(ANGL)=3183.780 | | E(DIHE)=3948.390 E(IMPR)=522.173 E(VDW )=743.417 E(ELEC)=-29232.697 | | E(HARM)=0.000 E(CDIH)=27.158 E(NCS )=0.000 E(NOE )=75.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4973.110 E(kin)=11742.431 temperature=453.375 | | Etotal =-16715.540 grad(E)=33.829 E(BOND)=3830.466 E(ANGL)=3240.216 | | E(DIHE)=3942.264 E(IMPR)=528.741 E(VDW )=747.046 E(ELEC)=-29102.343 | | E(HARM)=0.000 E(CDIH)=25.093 E(NCS )=0.000 E(NOE )=72.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=242.838 E(kin)=80.509 temperature=3.108 | | Etotal =232.623 grad(E)=0.377 E(BOND)=62.107 E(ANGL)=67.514 | | E(DIHE)=18.601 E(IMPR)=25.940 E(VDW )=54.516 E(ELEC)=87.541 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=9.842 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1040183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5431.364 E(kin)=11627.915 temperature=448.953 | | Etotal =-17059.279 grad(E)=33.757 E(BOND)=3750.996 E(ANGL)=3266.812 | | E(DIHE)=3942.164 E(IMPR)=486.083 E(VDW )=843.937 E(ELEC)=-29455.189 | | E(HARM)=0.000 E(CDIH)=21.184 E(NCS )=0.000 E(NOE )=84.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5379.194 E(kin)=11673.930 temperature=450.730 | | Etotal =-17053.124 grad(E)=33.519 E(BOND)=3785.777 E(ANGL)=3198.001 | | E(DIHE)=3928.273 E(IMPR)=483.080 E(VDW )=745.560 E(ELEC)=-29302.740 | | E(HARM)=0.000 E(CDIH)=24.304 E(NCS )=0.000 E(NOE )=84.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.598 E(kin)=68.458 temperature=2.643 | | Etotal =80.401 grad(E)=0.256 E(BOND)=55.719 E(ANGL)=55.226 | | E(DIHE)=10.941 E(IMPR)=20.311 E(VDW )=38.621 E(ELEC)=73.206 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=9.655 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5176.152 E(kin)=11708.180 temperature=452.052 | | Etotal =-16884.332 grad(E)=33.674 E(BOND)=3808.121 E(ANGL)=3219.109 | | E(DIHE)=3935.269 E(IMPR)=505.911 E(VDW )=746.303 E(ELEC)=-29202.541 | | E(HARM)=0.000 E(CDIH)=24.698 E(NCS )=0.000 E(NOE )=78.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=268.806 E(kin)=82.202 temperature=3.174 | | Etotal =242.445 grad(E)=0.358 E(BOND)=63.089 E(ANGL)=65.189 | | E(DIHE)=16.787 E(IMPR)=32.618 E(VDW )=47.248 E(ELEC)=128.651 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=11.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1041299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5625.133 E(kin)=11637.057 temperature=449.306 | | Etotal =-17262.190 grad(E)=33.564 E(BOND)=3803.255 E(ANGL)=3148.719 | | E(DIHE)=3958.703 E(IMPR)=495.114 E(VDW )=871.170 E(ELEC)=-29631.290 | | E(HARM)=0.000 E(CDIH)=25.443 E(NCS )=0.000 E(NOE )=66.697 | | 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)=-5546.773 E(kin)=11679.175 temperature=450.932 | | Etotal =-17225.948 grad(E)=33.399 E(BOND)=3779.772 E(ANGL)=3166.214 | | E(DIHE)=3957.667 E(IMPR)=481.481 E(VDW )=916.833 E(ELEC)=-29628.458 | | E(HARM)=0.000 E(CDIH)=23.406 E(NCS )=0.000 E(NOE )=77.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.544 E(kin)=50.493 temperature=1.950 | | Etotal =85.591 grad(E)=0.190 E(BOND)=39.620 E(ANGL)=41.313 | | E(DIHE)=9.168 E(IMPR)=13.412 E(VDW )=36.979 E(ELEC)=84.386 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=8.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5299.692 E(kin)=11698.512 temperature=451.679 | | Etotal =-16998.204 grad(E)=33.582 E(BOND)=3798.671 E(ANGL)=3201.477 | | E(DIHE)=3942.735 E(IMPR)=497.767 E(VDW )=803.147 E(ELEC)=-29344.514 | | E(HARM)=0.000 E(CDIH)=24.267 E(NCS )=0.000 E(NOE )=78.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=284.078 E(kin)=74.442 temperature=2.874 | | Etotal =259.927 grad(E)=0.338 E(BOND)=57.925 E(ANGL)=63.433 | | E(DIHE)=18.093 E(IMPR)=30.031 E(VDW )=91.686 E(ELEC)=231.775 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=10.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5621.007 E(kin)=11657.233 temperature=450.085 | | Etotal =-17278.240 grad(E)=33.169 E(BOND)=3721.972 E(ANGL)=3068.732 | | E(DIHE)=3978.667 E(IMPR)=491.925 E(VDW )=721.775 E(ELEC)=-29358.916 | | E(HARM)=0.000 E(CDIH)=20.706 E(NCS )=0.000 E(NOE )=76.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5606.918 E(kin)=11653.270 temperature=449.932 | | Etotal =-17260.188 grad(E)=33.330 E(BOND)=3752.609 E(ANGL)=3185.394 | | E(DIHE)=3952.887 E(IMPR)=487.361 E(VDW )=844.038 E(ELEC)=-29583.706 | | E(HARM)=0.000 E(CDIH)=25.607 E(NCS )=0.000 E(NOE )=75.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.922 E(kin)=59.537 temperature=2.299 | | Etotal =64.991 grad(E)=0.224 E(BOND)=53.674 E(ANGL)=45.536 | | E(DIHE)=11.178 E(IMPR)=10.579 E(VDW )=97.012 E(ELEC)=104.828 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=5.290 | | 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)=-5376.499 E(kin)=11687.201 temperature=451.242 | | Etotal =-17063.700 grad(E)=33.519 E(BOND)=3787.156 E(ANGL)=3197.456 | | E(DIHE)=3945.273 E(IMPR)=495.166 E(VDW )=813.369 E(ELEC)=-29404.312 | | E(HARM)=0.000 E(CDIH)=24.602 E(NCS )=0.000 E(NOE )=77.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=280.197 E(kin)=73.662 temperature=2.844 | | Etotal =254.158 grad(E)=0.332 E(BOND)=60.287 E(ANGL)=59.872 | | E(DIHE)=17.207 E(IMPR)=26.920 E(VDW )=94.716 E(ELEC)=231.872 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=9.476 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.00849 0.00197 -0.01568 ang. mom. [amu A/ps] : 256923.70449 -78323.04021 -90455.83890 kin. ener. [Kcal/mol] : 0.16710 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-6044.852 E(kin)=11013.202 temperature=425.219 | | Etotal =-17058.054 grad(E)=32.887 E(BOND)=3659.555 E(ANGL)=3154.566 | | E(DIHE)=3978.667 E(IMPR)=688.695 E(VDW )=721.775 E(ELEC)=-29358.916 | | E(HARM)=0.000 E(CDIH)=20.706 E(NCS )=0.000 E(NOE )=76.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1044378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6749.991 E(kin)=11081.602 temperature=427.860 | | Etotal =-17831.594 grad(E)=32.255 E(BOND)=3599.816 E(ANGL)=2968.030 | | E(DIHE)=3953.262 E(IMPR)=511.537 E(VDW )=833.844 E(ELEC)=-29814.958 | | E(HARM)=0.000 E(CDIH)=25.041 E(NCS )=0.000 E(NOE )=91.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6424.541 E(kin)=11096.363 temperature=428.430 | | Etotal =-17520.904 grad(E)=32.545 E(BOND)=3629.969 E(ANGL)=3075.213 | | E(DIHE)=3953.061 E(IMPR)=549.094 E(VDW )=770.126 E(ELEC)=-29604.800 | | E(HARM)=0.000 E(CDIH)=22.421 E(NCS )=0.000 E(NOE )=84.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=197.782 E(kin)=64.658 temperature=2.496 | | Etotal =191.738 grad(E)=0.201 E(BOND)=46.301 E(ANGL)=46.694 | | E(DIHE)=10.184 E(IMPR)=37.768 E(VDW )=42.652 E(ELEC)=154.036 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=4.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1044911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7003.112 E(kin)=11096.601 temperature=428.439 | | Etotal =-18099.713 grad(E)=32.182 E(BOND)=3605.410 E(ANGL)=2946.630 | | E(DIHE)=3936.801 E(IMPR)=503.002 E(VDW )=747.743 E(ELEC)=-29929.979 | | E(HARM)=0.000 E(CDIH)=21.258 E(NCS )=0.000 E(NOE )=69.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6826.490 E(kin)=11039.251 temperature=426.225 | | Etotal =-17865.741 grad(E)=32.273 E(BOND)=3600.950 E(ANGL)=2995.531 | | E(DIHE)=3952.313 E(IMPR)=518.059 E(VDW )=831.686 E(ELEC)=-29866.709 | | E(HARM)=0.000 E(CDIH)=23.401 E(NCS )=0.000 E(NOE )=79.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.042 E(kin)=55.182 temperature=2.131 | | Etotal =118.753 grad(E)=0.164 E(BOND)=41.844 E(ANGL)=41.810 | | E(DIHE)=10.009 E(IMPR)=20.243 E(VDW )=42.849 E(ELEC)=50.579 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=11.363 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6625.516 E(kin)=11067.807 temperature=427.328 | | Etotal =-17693.323 grad(E)=32.409 E(BOND)=3615.460 E(ANGL)=3035.372 | | E(DIHE)=3952.687 E(IMPR)=533.576 E(VDW )=800.906 E(ELEC)=-29735.755 | | E(HARM)=0.000 E(CDIH)=22.911 E(NCS )=0.000 E(NOE )=81.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=252.292 E(kin)=66.545 temperature=2.569 | | Etotal =234.864 grad(E)=0.228 E(BOND)=46.453 E(ANGL)=59.594 | | E(DIHE)=10.104 E(IMPR)=34.042 E(VDW )=52.678 E(ELEC)=174.045 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=8.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7019.672 E(kin)=11058.855 temperature=426.982 | | Etotal =-18078.527 grad(E)=32.200 E(BOND)=3626.088 E(ANGL)=2956.243 | | E(DIHE)=3913.362 E(IMPR)=499.653 E(VDW )=919.181 E(ELEC)=-30108.245 | | E(HARM)=0.000 E(CDIH)=31.222 E(NCS )=0.000 E(NOE )=83.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7041.020 E(kin)=11009.701 temperature=425.084 | | Etotal =-18050.721 grad(E)=32.117 E(BOND)=3575.018 E(ANGL)=2993.195 | | E(DIHE)=3934.241 E(IMPR)=507.366 E(VDW )=873.007 E(ELEC)=-30046.227 | | E(HARM)=0.000 E(CDIH)=23.067 E(NCS )=0.000 E(NOE )=89.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.748 E(kin)=66.302 temperature=2.560 | | Etotal =70.789 grad(E)=0.309 E(BOND)=57.519 E(ANGL)=49.530 | | E(DIHE)=7.308 E(IMPR)=8.640 E(VDW )=60.079 E(ELEC)=80.292 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=7.447 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6764.017 E(kin)=11048.438 temperature=426.580 | | Etotal =-17812.456 grad(E)=32.311 E(BOND)=3601.979 E(ANGL)=3021.313 | | E(DIHE)=3946.538 E(IMPR)=524.839 E(VDW )=824.940 E(ELEC)=-29839.245 | | E(HARM)=0.000 E(CDIH)=22.963 E(NCS )=0.000 E(NOE )=84.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=284.703 E(kin)=71.887 temperature=2.776 | | Etotal =258.514 grad(E)=0.292 E(BOND)=53.897 E(ANGL)=59.839 | | E(DIHE)=12.708 E(IMPR)=30.824 E(VDW )=64.872 E(ELEC)=209.198 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=9.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1049261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7063.017 E(kin)=11028.399 temperature=425.806 | | Etotal =-18091.416 grad(E)=32.081 E(BOND)=3612.473 E(ANGL)=2952.211 | | E(DIHE)=3931.621 E(IMPR)=529.906 E(VDW )=936.543 E(ELEC)=-30148.197 | | E(HARM)=0.000 E(CDIH)=17.161 E(NCS )=0.000 E(NOE )=76.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7055.958 E(kin)=11009.918 temperature=425.092 | | Etotal =-18065.876 grad(E)=32.143 E(BOND)=3587.229 E(ANGL)=2961.564 | | E(DIHE)=3923.544 E(IMPR)=504.868 E(VDW )=891.426 E(ELEC)=-30032.149 | | E(HARM)=0.000 E(CDIH)=23.692 E(NCS )=0.000 E(NOE )=73.951 | | 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)=14.092 E(kin)=62.330 temperature=2.407 | | Etotal =64.255 grad(E)=0.312 E(BOND)=50.072 E(ANGL)=49.457 | | E(DIHE)=13.851 E(IMPR)=15.370 E(VDW )=39.199 E(ELEC)=54.027 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=5.831 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6837.002 E(kin)=11038.808 temperature=426.208 | | Etotal =-17875.811 grad(E)=32.269 E(BOND)=3598.292 E(ANGL)=3006.376 | | E(DIHE)=3940.790 E(IMPR)=519.847 E(VDW )=841.561 E(ELEC)=-29887.471 | | E(HARM)=0.000 E(CDIH)=23.145 E(NCS )=0.000 E(NOE )=81.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=277.168 E(kin)=71.591 temperature=2.764 | | Etotal =251.388 grad(E)=0.306 E(BOND)=53.350 E(ANGL)=62.979 | | E(DIHE)=16.377 E(IMPR)=29.094 E(VDW )=66.100 E(ELEC)=201.321 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=9.645 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : 0.01415 0.00744 0.00852 ang. mom. [amu A/ps] : 148283.46536-600149.34186-354992.44748 kin. ener. [Kcal/mol] : 0.17028 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-7605.188 E(kin)=10252.639 temperature=395.854 | | Etotal =-17857.827 grad(E)=31.866 E(BOND)=3550.827 E(ANGL)=3035.483 | | E(DIHE)=3931.621 E(IMPR)=741.868 E(VDW )=936.543 E(ELEC)=-30148.197 | | E(HARM)=0.000 E(CDIH)=17.161 E(NCS )=0.000 E(NOE )=76.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8200.368 E(kin)=10397.148 temperature=401.433 | | Etotal =-18597.516 grad(E)=31.424 E(BOND)=3541.125 E(ANGL)=2819.746 | | E(DIHE)=3936.860 E(IMPR)=517.289 E(VDW )=933.102 E(ELEC)=-30448.985 | | E(HARM)=0.000 E(CDIH)=23.587 E(NCS )=0.000 E(NOE )=79.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7963.700 E(kin)=10436.681 temperature=402.960 | | Etotal =-18400.381 grad(E)=31.456 E(BOND)=3489.713 E(ANGL)=2892.179 | | E(DIHE)=3940.653 E(IMPR)=558.996 E(VDW )=932.006 E(ELEC)=-30313.753 | | E(HARM)=0.000 E(CDIH)=21.118 E(NCS )=0.000 E(NOE )=78.706 | | 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)=175.842 E(kin)=64.908 temperature=2.506 | | Etotal =151.283 grad(E)=0.162 E(BOND)=47.702 E(ANGL)=37.645 | | E(DIHE)=13.920 E(IMPR)=47.843 E(VDW )=32.466 E(ELEC)=100.160 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=3.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8398.500 E(kin)=10429.407 temperature=402.679 | | Etotal =-18827.908 grad(E)=31.123 E(BOND)=3434.169 E(ANGL)=2782.351 | | E(DIHE)=3939.301 E(IMPR)=502.895 E(VDW )=931.344 E(ELEC)=-30511.479 | | E(HARM)=0.000 E(CDIH)=30.147 E(NCS )=0.000 E(NOE )=63.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8351.198 E(kin)=10384.629 temperature=400.950 | | Etotal =-18735.827 grad(E)=31.170 E(BOND)=3447.745 E(ANGL)=2813.817 | | E(DIHE)=3943.034 E(IMPR)=514.456 E(VDW )=953.106 E(ELEC)=-30505.240 | | E(HARM)=0.000 E(CDIH)=21.217 E(NCS )=0.000 E(NOE )=76.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.509 E(kin)=55.888 temperature=2.158 | | Etotal =59.744 grad(E)=0.201 E(BOND)=45.835 E(ANGL)=37.733 | | E(DIHE)=8.148 E(IMPR)=13.689 E(VDW )=27.319 E(ELEC)=59.814 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=9.315 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8157.449 E(kin)=10410.655 temperature=401.955 | | Etotal =-18568.104 grad(E)=31.313 E(BOND)=3468.729 E(ANGL)=2852.998 | | E(DIHE)=3941.844 E(IMPR)=536.726 E(VDW )=942.556 E(ELEC)=-30409.497 | | E(HARM)=0.000 E(CDIH)=21.168 E(NCS )=0.000 E(NOE )=77.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.190 E(kin)=65.921 temperature=2.545 | | Etotal =203.369 grad(E)=0.232 E(BOND)=51.269 E(ANGL)=54.366 | | E(DIHE)=11.467 E(IMPR)=41.643 E(VDW )=31.804 E(ELEC)=126.379 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=7.100 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1054463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8510.574 E(kin)=10433.316 temperature=402.830 | | Etotal =-18943.890 grad(E)=30.776 E(BOND)=3372.344 E(ANGL)=2801.776 | | E(DIHE)=3920.221 E(IMPR)=504.722 E(VDW )=941.208 E(ELEC)=-30582.941 | | E(HARM)=0.000 E(CDIH)=17.914 E(NCS )=0.000 E(NOE )=80.866 | | 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)=-8457.666 E(kin)=10372.293 temperature=400.474 | | Etotal =-18829.959 grad(E)=31.099 E(BOND)=3432.280 E(ANGL)=2774.483 | | E(DIHE)=3931.500 E(IMPR)=498.291 E(VDW )=923.885 E(ELEC)=-30486.230 | | E(HARM)=0.000 E(CDIH)=19.602 E(NCS )=0.000 E(NOE )=76.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.420 E(kin)=48.381 temperature=1.868 | | Etotal =53.322 grad(E)=0.183 E(BOND)=51.006 E(ANGL)=39.766 | | E(DIHE)=8.795 E(IMPR)=12.891 E(VDW )=15.172 E(ELEC)=54.493 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=11.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8257.522 E(kin)=10397.868 temperature=401.461 | | Etotal =-18655.389 grad(E)=31.242 E(BOND)=3456.579 E(ANGL)=2826.826 | | E(DIHE)=3938.396 E(IMPR)=523.914 E(VDW )=936.333 E(ELEC)=-30435.074 | | E(HARM)=0.000 E(CDIH)=20.646 E(NCS )=0.000 E(NOE )=76.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=237.689 E(kin)=63.280 temperature=2.443 | | Etotal =209.184 grad(E)=0.239 E(BOND)=53.989 E(ANGL)=62.189 | | E(DIHE)=11.714 E(IMPR)=39.240 E(VDW )=28.784 E(ELEC)=113.781 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=8.837 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1056628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8455.636 E(kin)=10418.515 temperature=402.258 | | Etotal =-18874.152 grad(E)=31.045 E(BOND)=3433.409 E(ANGL)=2811.051 | | E(DIHE)=3935.163 E(IMPR)=527.126 E(VDW )=910.371 E(ELEC)=-30599.609 | | E(HARM)=0.000 E(CDIH)=17.415 E(NCS )=0.000 E(NOE )=90.923 | | 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)=-8499.063 E(kin)=10354.438 temperature=399.784 | | Etotal =-18853.501 grad(E)=31.100 E(BOND)=3438.094 E(ANGL)=2797.637 | | E(DIHE)=3923.867 E(IMPR)=518.268 E(VDW )=963.619 E(ELEC)=-30586.116 | | E(HARM)=0.000 E(CDIH)=20.213 E(NCS )=0.000 E(NOE )=70.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.758 E(kin)=38.364 temperature=1.481 | | Etotal =52.552 grad(E)=0.129 E(BOND)=35.202 E(ANGL)=31.167 | | E(DIHE)=8.925 E(IMPR)=14.925 E(VDW )=26.306 E(ELEC)=28.987 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=9.012 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8317.907 E(kin)=10387.010 temperature=401.042 | | Etotal =-18704.917 grad(E)=31.207 E(BOND)=3451.958 E(ANGL)=2819.529 | | E(DIHE)=3934.763 E(IMPR)=522.503 E(VDW )=943.154 E(ELEC)=-30472.835 | | E(HARM)=0.000 E(CDIH)=20.538 E(NCS )=0.000 E(NOE )=75.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=231.663 E(kin)=61.031 temperature=2.356 | | Etotal =202.158 grad(E)=0.225 E(BOND)=50.596 E(ANGL)=57.473 | | E(DIHE)=12.744 E(IMPR)=34.878 E(VDW )=30.561 E(ELEC)=119.152 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=9.262 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : 0.01009 0.02091 0.01076 ang. mom. [amu A/ps] :-112639.81374 16541.88011-218534.05921 kin. ener. [Kcal/mol] : 0.33994 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-8850.762 E(kin)=9791.097 temperature=378.034 | | Etotal =-18641.859 grad(E)=30.912 E(BOND)=3375.860 E(ANGL)=2890.042 | | E(DIHE)=3935.163 E(IMPR)=737.976 E(VDW )=910.371 E(ELEC)=-30599.609 | | E(HARM)=0.000 E(CDIH)=17.415 E(NCS )=0.000 E(NOE )=90.923 | | 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 1058997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9656.111 E(kin)=9720.875 temperature=375.323 | | Etotal =-19376.986 grad(E)=30.283 E(BOND)=3292.821 E(ANGL)=2714.112 | | E(DIHE)=3939.830 E(IMPR)=511.400 E(VDW )=1018.726 E(ELEC)=-30949.873 | | E(HARM)=0.000 E(CDIH)=17.305 E(NCS )=0.000 E(NOE )=78.693 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9350.706 E(kin)=9809.786 temperature=378.755 | | Etotal =-19160.492 grad(E)=30.384 E(BOND)=3311.037 E(ANGL)=2755.590 | | E(DIHE)=3932.041 E(IMPR)=558.109 E(VDW )=951.294 E(ELEC)=-30761.825 | | E(HARM)=0.000 E(CDIH)=18.332 E(NCS )=0.000 E(NOE )=74.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=235.159 E(kin)=58.746 temperature=2.268 | | Etotal =195.694 grad(E)=0.237 E(BOND)=41.247 E(ANGL)=49.214 | | E(DIHE)=8.373 E(IMPR)=48.511 E(VDW )=33.309 E(ELEC)=108.068 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=5.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1059224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9925.565 E(kin)=9701.317 temperature=374.567 | | Etotal =-19626.882 grad(E)=29.995 E(BOND)=3277.920 E(ANGL)=2568.162 | | E(DIHE)=3960.042 E(IMPR)=527.333 E(VDW )=1004.100 E(ELEC)=-31056.126 | | E(HARM)=0.000 E(CDIH)=28.185 E(NCS )=0.000 E(NOE )=63.502 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9793.167 E(kin)=9744.359 temperature=376.229 | | Etotal =-19537.525 grad(E)=30.064 E(BOND)=3276.684 E(ANGL)=2635.726 | | E(DIHE)=3948.376 E(IMPR)=506.489 E(VDW )=1041.115 E(ELEC)=-31040.683 | | E(HARM)=0.000 E(CDIH)=22.587 E(NCS )=0.000 E(NOE )=72.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.737 E(kin)=35.726 temperature=1.379 | | Etotal =94.804 grad(E)=0.180 E(BOND)=28.764 E(ANGL)=40.547 | | E(DIHE)=7.958 E(IMPR)=15.482 E(VDW )=24.731 E(ELEC)=62.754 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=10.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9571.936 E(kin)=9777.072 temperature=377.492 | | Etotal =-19349.009 grad(E)=30.224 E(BOND)=3293.861 E(ANGL)=2695.658 | | E(DIHE)=3940.209 E(IMPR)=532.299 E(VDW )=996.204 E(ELEC)=-30901.254 | | E(HARM)=0.000 E(CDIH)=20.460 E(NCS )=0.000 E(NOE )=73.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=284.094 E(kin)=58.600 temperature=2.263 | | Etotal =243.271 grad(E)=0.264 E(BOND)=39.489 E(ANGL)=74.999 | | E(DIHE)=11.551 E(IMPR)=44.302 E(VDW )=53.642 E(ELEC)=165.072 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=8.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1061018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9924.443 E(kin)=9689.606 temperature=374.115 | | Etotal =-19614.050 grad(E)=30.276 E(BOND)=3287.145 E(ANGL)=2597.286 | | E(DIHE)=3960.920 E(IMPR)=486.248 E(VDW )=1079.769 E(ELEC)=-31133.952 | | E(HARM)=0.000 E(CDIH)=24.304 E(NCS )=0.000 E(NOE )=84.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9957.740 E(kin)=9713.639 temperature=375.043 | | Etotal =-19671.379 grad(E)=29.937 E(BOND)=3254.167 E(ANGL)=2605.367 | | E(DIHE)=3939.800 E(IMPR)=517.525 E(VDW )=1064.860 E(ELEC)=-31149.665 | | E(HARM)=0.000 E(CDIH)=17.662 E(NCS )=0.000 E(NOE )=78.906 | | 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)=38.745 E(kin)=54.486 temperature=2.104 | | Etotal =62.998 grad(E)=0.206 E(BOND)=38.150 E(ANGL)=34.953 | | E(DIHE)=12.106 E(IMPR)=21.533 E(VDW )=30.627 E(ELEC)=54.301 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=6.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9700.537 E(kin)=9755.928 temperature=376.676 | | Etotal =-19456.465 grad(E)=30.128 E(BOND)=3280.630 E(ANGL)=2665.561 | | E(DIHE)=3940.073 E(IMPR)=527.374 E(VDW )=1019.089 E(ELEC)=-30984.058 | | E(HARM)=0.000 E(CDIH)=19.527 E(NCS )=0.000 E(NOE )=75.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=295.606 E(kin)=64.599 temperature=2.494 | | Etotal =252.726 grad(E)=0.281 E(BOND)=43.300 E(ANGL)=77.258 | | E(DIHE)=11.740 E(IMPR)=38.878 E(VDW )=57.258 E(ELEC)=181.278 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=8.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1063651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9928.803 E(kin)=9713.230 temperature=375.027 | | Etotal =-19642.032 grad(E)=30.069 E(BOND)=3229.258 E(ANGL)=2661.760 | | E(DIHE)=3955.778 E(IMPR)=537.312 E(VDW )=1179.300 E(ELEC)=-31322.553 | | E(HARM)=0.000 E(CDIH)=24.206 E(NCS )=0.000 E(NOE )=92.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9926.392 E(kin)=9713.481 temperature=375.037 | | Etotal =-19639.873 grad(E)=29.947 E(BOND)=3257.279 E(ANGL)=2665.078 | | E(DIHE)=3958.932 E(IMPR)=515.102 E(VDW )=1167.893 E(ELEC)=-31305.309 | | E(HARM)=0.000 E(CDIH)=22.610 E(NCS )=0.000 E(NOE )=78.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.810 E(kin)=40.467 temperature=1.562 | | Etotal =42.104 grad(E)=0.185 E(BOND)=41.478 E(ANGL)=44.280 | | E(DIHE)=8.552 E(IMPR)=22.140 E(VDW )=34.220 E(ELEC)=59.953 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=5.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9757.001 E(kin)=9745.316 temperature=376.266 | | Etotal =-19502.317 grad(E)=30.083 E(BOND)=3274.792 E(ANGL)=2665.440 | | E(DIHE)=3944.787 E(IMPR)=524.306 E(VDW )=1056.290 E(ELEC)=-31064.370 | | E(HARM)=0.000 E(CDIH)=20.298 E(NCS )=0.000 E(NOE )=76.139 | | 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 200 steps ----------------------- | E(kin)+E(total)=274.134 E(kin)=62.265 temperature=2.404 | | Etotal =233.780 grad(E)=0.272 E(BOND)=44.028 E(ANGL)=70.476 | | E(DIHE)=13.724 E(IMPR)=35.838 E(VDW )=83.086 E(ELEC)=211.885 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=8.058 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.01705 -0.00449 -0.00870 ang. mom. [amu A/ps] : 142290.76274 161863.36201 225805.64338 kin. ener. [Kcal/mol] : 0.20072 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-10455.765 E(kin)=8951.141 temperature=345.603 | | Etotal =-19406.906 grad(E)=30.012 E(BOND)=3174.929 E(ANGL)=2736.290 | | E(DIHE)=3955.778 E(IMPR)=752.237 E(VDW )=1179.300 E(ELEC)=-31322.553 | | E(HARM)=0.000 E(CDIH)=24.206 E(NCS )=0.000 E(NOE )=92.908 | | 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 1067041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11171.464 E(kin)=9093.055 temperature=351.082 | | Etotal =-20264.519 grad(E)=29.361 E(BOND)=3066.492 E(ANGL)=2547.525 | | E(DIHE)=3961.201 E(IMPR)=517.795 E(VDW )=1127.308 E(ELEC)=-31582.750 | | E(HARM)=0.000 E(CDIH)=20.756 E(NCS )=0.000 E(NOE )=77.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10854.299 E(kin)=9156.205 temperature=353.521 | | Etotal =-20010.504 grad(E)=29.375 E(BOND)=3142.219 E(ANGL)=2562.805 | | E(DIHE)=3958.810 E(IMPR)=558.024 E(VDW )=1121.452 E(ELEC)=-31457.008 | | E(HARM)=0.000 E(CDIH)=20.862 E(NCS )=0.000 E(NOE )=82.331 | | 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)=233.800 E(kin)=55.519 temperature=2.144 | | Etotal =218.207 grad(E)=0.267 E(BOND)=39.434 E(ANGL)=74.045 | | E(DIHE)=8.536 E(IMPR)=55.674 E(VDW )=18.977 E(ELEC)=77.884 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1067063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11194.086 E(kin)=9033.900 temperature=348.799 | | Etotal =-20227.986 grad(E)=29.300 E(BOND)=3123.571 E(ANGL)=2478.714 | | E(DIHE)=3926.870 E(IMPR)=490.850 E(VDW )=1069.292 E(ELEC)=-31423.496 | | E(HARM)=0.000 E(CDIH)=25.800 E(NCS )=0.000 E(NOE )=80.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11236.420 E(kin)=9066.031 temperature=350.039 | | Etotal =-20302.451 grad(E)=29.067 E(BOND)=3100.315 E(ANGL)=2466.294 | | E(DIHE)=3941.242 E(IMPR)=505.652 E(VDW )=1083.940 E(ELEC)=-31495.875 | | E(HARM)=0.000 E(CDIH)=17.232 E(NCS )=0.000 E(NOE )=78.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.455 E(kin)=50.080 temperature=1.934 | | Etotal =53.326 grad(E)=0.214 E(BOND)=41.753 E(ANGL)=36.360 | | E(DIHE)=16.282 E(IMPR)=11.706 E(VDW )=13.939 E(ELEC)=61.809 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=3.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11045.360 E(kin)=9111.118 temperature=351.780 | | Etotal =-20156.478 grad(E)=29.221 E(BOND)=3121.267 E(ANGL)=2514.550 | | E(DIHE)=3950.026 E(IMPR)=531.838 E(VDW )=1102.696 E(ELEC)=-31476.442 | | E(HARM)=0.000 E(CDIH)=19.047 E(NCS )=0.000 E(NOE )=80.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=253.297 E(kin)=69.484 temperature=2.683 | | Etotal =215.725 grad(E)=0.287 E(BOND)=45.696 E(ANGL)=75.703 | | E(DIHE)=15.689 E(IMPR)=48.000 E(VDW )=25.080 E(ELEC)=72.944 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=5.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1068289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11284.015 E(kin)=9130.752 temperature=352.538 | | Etotal =-20414.768 grad(E)=28.887 E(BOND)=3050.869 E(ANGL)=2448.114 | | E(DIHE)=3921.827 E(IMPR)=510.042 E(VDW )=1222.988 E(ELEC)=-31680.163 | | E(HARM)=0.000 E(CDIH)=19.226 E(NCS )=0.000 E(NOE )=92.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11219.006 E(kin)=9078.111 temperature=350.505 | | Etotal =-20297.117 grad(E)=29.075 E(BOND)=3098.862 E(ANGL)=2496.468 | | E(DIHE)=3917.156 E(IMPR)=497.889 E(VDW )=1142.868 E(ELEC)=-31558.456 | | E(HARM)=0.000 E(CDIH)=20.724 E(NCS )=0.000 E(NOE )=87.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.894 E(kin)=46.037 temperature=1.777 | | Etotal =57.074 grad(E)=0.224 E(BOND)=49.627 E(ANGL)=36.497 | | E(DIHE)=6.181 E(IMPR)=11.169 E(VDW )=57.082 E(ELEC)=87.172 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=10.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11103.242 E(kin)=9100.116 temperature=351.355 | | Etotal =-20203.358 grad(E)=29.172 E(BOND)=3113.799 E(ANGL)=2508.523 | | E(DIHE)=3939.069 E(IMPR)=520.522 E(VDW )=1116.087 E(ELEC)=-31503.780 | | E(HARM)=0.000 E(CDIH)=19.606 E(NCS )=0.000 E(NOE )=82.817 | | 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 150 steps ----------------------- | E(kin)+E(total)=222.785 E(kin)=64.554 temperature=2.492 | | Etotal =191.066 grad(E)=0.276 E(BOND)=48.214 E(ANGL)=65.858 | | E(DIHE)=20.419 E(IMPR)=42.822 E(VDW )=43.175 E(ELEC)=87.034 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=7.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1071641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11404.080 E(kin)=9093.182 temperature=351.087 | | Etotal =-20497.262 grad(E)=28.944 E(BOND)=3094.186 E(ANGL)=2438.117 | | E(DIHE)=3905.889 E(IMPR)=492.657 E(VDW )=1324.666 E(ELEC)=-31864.943 | | E(HARM)=0.000 E(CDIH)=19.042 E(NCS )=0.000 E(NOE )=93.123 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11373.677 E(kin)=9079.153 temperature=350.546 | | Etotal =-20452.830 grad(E)=28.935 E(BOND)=3094.569 E(ANGL)=2472.502 | | E(DIHE)=3920.542 E(IMPR)=504.653 E(VDW )=1236.636 E(ELEC)=-31770.483 | | E(HARM)=0.000 E(CDIH)=17.450 E(NCS )=0.000 E(NOE )=71.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.715 E(kin)=38.498 temperature=1.486 | | Etotal =48.036 grad(E)=0.158 E(BOND)=32.631 E(ANGL)=29.196 | | E(DIHE)=10.259 E(IMPR)=12.338 E(VDW )=40.249 E(ELEC)=51.055 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=10.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11170.851 E(kin)=9094.875 temperature=351.153 | | Etotal =-20265.726 grad(E)=29.113 E(BOND)=3108.992 E(ANGL)=2499.517 | | E(DIHE)=3934.437 E(IMPR)=516.555 E(VDW )=1146.224 E(ELEC)=-31570.455 | | E(HARM)=0.000 E(CDIH)=19.067 E(NCS )=0.000 E(NOE )=79.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.523 E(kin)=59.819 temperature=2.310 | | Etotal =199.062 grad(E)=0.272 E(BOND)=45.596 E(ANGL)=60.904 | | E(DIHE)=20.084 E(IMPR)=38.217 E(VDW )=67.289 E(ELEC)=140.249 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=10.013 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.01223 0.01029 -0.01260 ang. mom. [amu A/ps] :-141860.98819 130993.85747-106999.87144 kin. ener. [Kcal/mol] : 0.21506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-11786.268 E(kin)=8495.128 temperature=327.997 | | Etotal =-20281.396 grad(E)=28.961 E(BOND)=3043.224 E(ANGL)=2507.882 | | E(DIHE)=3905.889 E(IMPR)=689.720 E(VDW )=1324.666 E(ELEC)=-31864.943 | | E(HARM)=0.000 E(CDIH)=19.042 E(NCS )=0.000 E(NOE )=93.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1074162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12698.597 E(kin)=8456.251 temperature=326.495 | | Etotal =-21154.848 grad(E)=27.889 E(BOND)=2924.638 E(ANGL)=2318.671 | | E(DIHE)=3932.109 E(IMPR)=518.100 E(VDW )=1126.142 E(ELEC)=-32082.765 | | E(HARM)=0.000 E(CDIH)=17.121 E(NCS )=0.000 E(NOE )=91.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12386.187 E(kin)=8527.886 temperature=329.261 | | Etotal =-20914.073 grad(E)=28.034 E(BOND)=2980.738 E(ANGL)=2352.947 | | E(DIHE)=3931.238 E(IMPR)=528.949 E(VDW )=1127.433 E(ELEC)=-31938.529 | | E(HARM)=0.000 E(CDIH)=21.313 E(NCS )=0.000 E(NOE )=81.837 | | 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 50 steps ----------------------- | E(kin)+E(total)=276.162 E(kin)=78.416 temperature=3.028 | | Etotal =222.290 grad(E)=0.288 E(BOND)=57.189 E(ANGL)=36.959 | | E(DIHE)=7.901 E(IMPR)=43.075 E(VDW )=103.093 E(ELEC)=46.892 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=7.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1074082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12940.717 E(kin)=8466.627 temperature=326.896 | | Etotal =-21407.344 grad(E)=27.823 E(BOND)=2930.780 E(ANGL)=2271.167 | | E(DIHE)=3922.636 E(IMPR)=464.673 E(VDW )=1224.514 E(ELEC)=-32322.215 | | E(HARM)=0.000 E(CDIH)=22.506 E(NCS )=0.000 E(NOE )=78.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12797.337 E(kin)=8448.425 temperature=326.193 | | Etotal =-21245.763 grad(E)=27.735 E(BOND)=2935.520 E(ANGL)=2292.810 | | E(DIHE)=3926.372 E(IMPR)=485.289 E(VDW )=1248.496 E(ELEC)=-32238.667 | | E(HARM)=0.000 E(CDIH)=21.525 E(NCS )=0.000 E(NOE )=82.892 | | 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)=68.299 E(kin)=43.695 temperature=1.687 | | Etotal =92.476 grad(E)=0.217 E(BOND)=44.483 E(ANGL)=32.300 | | E(DIHE)=13.389 E(IMPR)=13.232 E(VDW )=41.936 E(ELEC)=82.149 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12591.762 E(kin)=8488.156 temperature=327.727 | | Etotal =-21079.918 grad(E)=27.884 E(BOND)=2958.129 E(ANGL)=2322.878 | | E(DIHE)=3928.805 E(IMPR)=507.119 E(VDW )=1187.965 E(ELEC)=-32088.598 | | E(HARM)=0.000 E(CDIH)=21.419 E(NCS )=0.000 E(NOE )=82.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=287.622 E(kin)=74.885 temperature=2.891 | | Etotal =237.670 grad(E)=0.296 E(BOND)=55.998 E(ANGL)=45.921 | | E(DIHE)=11.259 E(IMPR)=38.624 E(VDW )=99.285 E(ELEC)=164.299 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=7.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1075809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13045.424 E(kin)=8312.246 temperature=320.935 | | Etotal =-21357.670 grad(E)=27.859 E(BOND)=2977.051 E(ANGL)=2326.350 | | E(DIHE)=3954.322 E(IMPR)=502.234 E(VDW )=1271.788 E(ELEC)=-32488.859 | | E(HARM)=0.000 E(CDIH)=17.780 E(NCS )=0.000 E(NOE )=81.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13030.384 E(kin)=8426.510 temperature=325.347 | | Etotal =-21456.894 grad(E)=27.542 E(BOND)=2914.340 E(ANGL)=2254.586 | | E(DIHE)=3928.263 E(IMPR)=486.215 E(VDW )=1288.511 E(ELEC)=-32425.367 | | E(HARM)=0.000 E(CDIH)=18.296 E(NCS )=0.000 E(NOE )=78.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.114 E(kin)=39.871 temperature=1.539 | | Etotal =48.270 grad(E)=0.198 E(BOND)=43.817 E(ANGL)=34.158 | | E(DIHE)=11.530 E(IMPR)=10.967 E(VDW )=19.135 E(ELEC)=66.244 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=8.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12737.970 E(kin)=8467.607 temperature=326.934 | | Etotal =-21205.577 grad(E)=27.770 E(BOND)=2943.533 E(ANGL)=2300.114 | | E(DIHE)=3928.624 E(IMPR)=500.151 E(VDW )=1221.480 E(ELEC)=-32200.854 | | E(HARM)=0.000 E(CDIH)=20.378 E(NCS )=0.000 E(NOE )=80.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=313.669 E(kin)=71.504 temperature=2.761 | | Etotal =264.603 grad(E)=0.312 E(BOND)=56.184 E(ANGL)=53.209 | | E(DIHE)=11.353 E(IMPR)=33.642 E(VDW )=94.553 E(ELEC)=211.333 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=7.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1078167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13146.828 E(kin)=8434.060 temperature=325.639 | | Etotal =-21580.887 grad(E)=27.170 E(BOND)=2956.799 E(ANGL)=2222.964 | | E(DIHE)=3920.463 E(IMPR)=463.218 E(VDW )=1319.738 E(ELEC)=-32567.828 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=88.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13083.974 E(kin)=8430.918 temperature=325.517 | | Etotal =-21514.892 grad(E)=27.465 E(BOND)=2913.367 E(ANGL)=2245.840 | | E(DIHE)=3939.319 E(IMPR)=491.273 E(VDW )=1310.859 E(ELEC)=-32513.185 | | E(HARM)=0.000 E(CDIH)=17.436 E(NCS )=0.000 E(NOE )=80.199 | | 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)=38.188 E(kin)=49.895 temperature=1.926 | | Etotal =62.985 grad(E)=0.286 E(BOND)=46.240 E(ANGL)=37.363 | | E(DIHE)=10.081 E(IMPR)=12.863 E(VDW )=22.412 E(ELEC)=46.244 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=3.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12824.471 E(kin)=8458.435 temperature=326.580 | | Etotal =-21282.906 grad(E)=27.694 E(BOND)=2935.991 E(ANGL)=2286.546 | | E(DIHE)=3931.298 E(IMPR)=497.931 E(VDW )=1243.825 E(ELEC)=-32278.937 | | E(HARM)=0.000 E(CDIH)=19.643 E(NCS )=0.000 E(NOE )=80.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=310.810 E(kin)=68.625 temperature=2.650 | | Etotal =267.287 grad(E)=0.333 E(BOND)=55.431 E(ANGL)=54.997 | | E(DIHE)=11.980 E(IMPR)=30.083 E(VDW )=91.261 E(ELEC)=228.739 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=6.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.03269 0.00381 -0.01485 ang. mom. [amu A/ps] : 201579.71665-160042.27827 135435.59355 kin. ener. [Kcal/mol] : 0.67683 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-13581.096 E(kin)=7797.659 temperature=301.067 | | Etotal =-21378.755 grad(E)=27.288 E(BOND)=2909.450 E(ANGL)=2292.314 | | E(DIHE)=3920.463 E(IMPR)=643.348 E(VDW )=1319.738 E(ELEC)=-32567.828 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=88.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1082088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14280.763 E(kin)=7837.089 temperature=302.590 | | Etotal =-22117.853 grad(E)=26.825 E(BOND)=2836.382 E(ANGL)=2180.176 | | E(DIHE)=3920.260 E(IMPR)=492.253 E(VDW )=1245.534 E(ELEC)=-32894.667 | | E(HARM)=0.000 E(CDIH)=14.178 E(NCS )=0.000 E(NOE )=88.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14019.067 E(kin)=7858.193 temperature=303.404 | | Etotal =-21877.260 grad(E)=26.885 E(BOND)=2827.339 E(ANGL)=2176.013 | | E(DIHE)=3934.463 E(IMPR)=502.549 E(VDW )=1285.085 E(ELEC)=-32712.556 | | E(HARM)=0.000 E(CDIH)=19.109 E(NCS )=0.000 E(NOE )=90.739 | | 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)=220.569 E(kin)=63.691 temperature=2.459 | | Etotal =190.978 grad(E)=0.259 E(BOND)=52.674 E(ANGL)=44.582 | | E(DIHE)=9.520 E(IMPR)=38.066 E(VDW )=21.304 E(ELEC)=107.199 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=7.854 | | 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 1083624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14645.831 E(kin)=7778.787 temperature=300.339 | | Etotal =-22424.618 grad(E)=26.476 E(BOND)=2818.002 E(ANGL)=2063.099 | | E(DIHE)=3903.485 E(IMPR)=466.180 E(VDW )=1423.963 E(ELEC)=-33203.795 | | E(HARM)=0.000 E(CDIH)=21.422 E(NCS )=0.000 E(NOE )=83.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14475.624 E(kin)=7812.408 temperature=301.637 | | Etotal =-22288.032 grad(E)=26.518 E(BOND)=2779.814 E(ANGL)=2141.297 | | E(DIHE)=3918.952 E(IMPR)=473.514 E(VDW )=1329.718 E(ELEC)=-33023.555 | | E(HARM)=0.000 E(CDIH)=18.746 E(NCS )=0.000 E(NOE )=73.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.154 E(kin)=45.649 temperature=1.762 | | Etotal =108.865 grad(E)=0.154 E(BOND)=53.110 E(ANGL)=30.534 | | E(DIHE)=9.121 E(IMPR)=16.669 E(VDW )=62.433 E(ELEC)=126.231 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=4.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14247.346 E(kin)=7835.300 temperature=302.521 | | Etotal =-22082.646 grad(E)=26.701 E(BOND)=2803.577 E(ANGL)=2158.655 | | E(DIHE)=3926.707 E(IMPR)=488.031 E(VDW )=1307.402 E(ELEC)=-32868.056 | | E(HARM)=0.000 E(CDIH)=18.927 E(NCS )=0.000 E(NOE )=82.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=285.752 E(kin)=59.952 temperature=2.315 | | Etotal =257.576 grad(E)=0.281 E(BOND)=57.985 E(ANGL)=41.967 | | E(DIHE)=12.127 E(IMPR)=32.775 E(VDW )=51.710 E(ELEC)=194.661 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=10.731 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1087836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14694.127 E(kin)=7780.671 temperature=300.411 | | Etotal =-22474.798 grad(E)=26.384 E(BOND)=2814.584 E(ANGL)=2091.899 | | E(DIHE)=3916.997 E(IMPR)=438.347 E(VDW )=1532.125 E(ELEC)=-33354.063 | | E(HARM)=0.000 E(CDIH)=13.186 E(NCS )=0.000 E(NOE )=72.127 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14637.176 E(kin)=7776.150 temperature=300.237 | | Etotal =-22413.326 grad(E)=26.395 E(BOND)=2774.464 E(ANGL)=2116.479 | | E(DIHE)=3918.772 E(IMPR)=464.184 E(VDW )=1448.249 E(ELEC)=-33232.811 | | E(HARM)=0.000 E(CDIH)=20.005 E(NCS )=0.000 E(NOE )=77.332 | | 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)=20.750 E(kin)=38.960 temperature=1.504 | | Etotal =45.767 grad(E)=0.093 E(BOND)=44.432 E(ANGL)=31.168 | | E(DIHE)=12.487 E(IMPR)=12.512 E(VDW )=45.256 E(ELEC)=76.599 | | E(HARM)=0.000 E(CDIH)=3.817 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)=-14377.289 E(kin)=7815.583 temperature=301.759 | | Etotal =-22192.873 grad(E)=26.599 E(BOND)=2793.872 E(ANGL)=2144.596 | | E(DIHE)=3924.062 E(IMPR)=480.082 E(VDW )=1354.351 E(ELEC)=-32989.641 | | E(HARM)=0.000 E(CDIH)=19.287 E(NCS )=0.000 E(NOE )=80.518 | | 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)=297.238 E(kin)=60.660 temperature=2.342 | | Etotal =263.113 grad(E)=0.277 E(BOND)=55.569 E(ANGL)=43.512 | | E(DIHE)=12.807 E(IMPR)=29.912 E(VDW )=82.908 E(ELEC)=238.293 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=9.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1091803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14910.002 E(kin)=7744.776 temperature=299.025 | | Etotal =-22654.779 grad(E)=26.225 E(BOND)=2759.557 E(ANGL)=2097.961 | | E(DIHE)=3935.663 E(IMPR)=460.778 E(VDW )=1578.764 E(ELEC)=-33577.505 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=75.685 | | 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)=-14827.460 E(kin)=7795.159 temperature=300.971 | | Etotal =-22622.619 grad(E)=26.254 E(BOND)=2756.234 E(ANGL)=2103.395 | | E(DIHE)=3916.901 E(IMPR)=461.687 E(VDW )=1489.531 E(ELEC)=-33443.800 | | E(HARM)=0.000 E(CDIH)=18.097 E(NCS )=0.000 E(NOE )=75.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.771 E(kin)=37.996 temperature=1.467 | | Etotal =64.905 grad(E)=0.096 E(BOND)=37.310 E(ANGL)=33.285 | | E(DIHE)=8.898 E(IMPR)=15.613 E(VDW )=49.342 E(ELEC)=92.089 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=5.996 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14489.832 E(kin)=7810.477 temperature=301.562 | | Etotal =-22300.309 grad(E)=26.513 E(BOND)=2784.463 E(ANGL)=2134.296 | | E(DIHE)=3922.272 E(IMPR)=475.483 E(VDW )=1388.146 E(ELEC)=-33103.181 | | E(HARM)=0.000 E(CDIH)=18.989 E(NCS )=0.000 E(NOE )=79.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=324.667 E(kin)=56.559 temperature=2.184 | | Etotal =295.977 grad(E)=0.286 E(BOND)=54.125 E(ANGL)=44.891 | | E(DIHE)=12.346 E(IMPR)=28.203 E(VDW )=95.866 E(ELEC)=288.759 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=9.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : 0.01388 -0.01315 0.00545 ang. mom. [amu A/ps] :-246104.51789 296154.43844-191086.31022 kin. ener. [Kcal/mol] : 0.20530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-15252.928 E(kin)=7238.950 temperature=279.496 | | Etotal =-22491.878 grad(E)=26.480 E(BOND)=2719.306 E(ANGL)=2162.146 | | E(DIHE)=3935.663 E(IMPR)=599.745 E(VDW )=1578.764 E(ELEC)=-33577.505 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=75.685 | | 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 1096756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16103.966 E(kin)=7201.651 temperature=278.055 | | Etotal =-23305.617 grad(E)=25.530 E(BOND)=2611.597 E(ANGL)=1955.024 | | E(DIHE)=3934.354 E(IMPR)=426.161 E(VDW )=1514.230 E(ELEC)=-33855.743 | | E(HARM)=0.000 E(CDIH)=15.939 E(NCS )=0.000 E(NOE )=92.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15790.476 E(kin)=7225.534 temperature=278.978 | | Etotal =-23016.010 grad(E)=26.007 E(BOND)=2684.530 E(ANGL)=2045.628 | | E(DIHE)=3929.226 E(IMPR)=456.908 E(VDW )=1500.695 E(ELEC)=-33729.791 | | E(HARM)=0.000 E(CDIH)=17.365 E(NCS )=0.000 E(NOE )=79.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=257.226 E(kin)=62.762 temperature=2.423 | | Etotal =213.242 grad(E)=0.261 E(BOND)=35.380 E(ANGL)=55.606 | | E(DIHE)=9.153 E(IMPR)=35.971 E(VDW )=43.282 E(ELEC)=81.963 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=3.790 | | 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 1097138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16254.276 E(kin)=7153.139 temperature=276.182 | | Etotal =-23407.414 grad(E)=25.817 E(BOND)=2634.687 E(ANGL)=2005.407 | | E(DIHE)=3936.146 E(IMPR)=422.496 E(VDW )=1524.804 E(ELEC)=-34030.318 | | E(HARM)=0.000 E(CDIH)=12.220 E(NCS )=0.000 E(NOE )=87.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16159.093 E(kin)=7141.641 temperature=275.738 | | Etotal =-23300.734 grad(E)=25.718 E(BOND)=2650.298 E(ANGL)=1995.412 | | E(DIHE)=3927.919 E(IMPR)=434.779 E(VDW )=1486.187 E(ELEC)=-33896.767 | | E(HARM)=0.000 E(CDIH)=14.758 E(NCS )=0.000 E(NOE )=86.680 | | 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)=29.869 E(kin)=34.741 temperature=1.341 | | Etotal =53.779 grad(E)=0.101 E(BOND)=30.390 E(ANGL)=26.766 | | E(DIHE)=5.394 E(IMPR)=13.008 E(VDW )=20.210 E(ELEC)=62.636 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15974.784 E(kin)=7183.588 temperature=277.358 | | Etotal =-23158.372 grad(E)=25.862 E(BOND)=2667.414 E(ANGL)=2020.520 | | E(DIHE)=3928.573 E(IMPR)=445.843 E(VDW )=1493.441 E(ELEC)=-33813.279 | | E(HARM)=0.000 E(CDIH)=16.062 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=259.804 E(kin)=65.822 temperature=2.541 | | Etotal =210.829 grad(E)=0.245 E(BOND)=37.156 E(ANGL)=50.345 | | E(DIHE)=7.541 E(IMPR)=29.223 E(VDW )=34.547 E(ELEC)=110.864 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=6.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1098917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16379.773 E(kin)=7095.960 temperature=273.975 | | Etotal =-23475.733 grad(E)=25.698 E(BOND)=2655.057 E(ANGL)=1999.693 | | E(DIHE)=3927.440 E(IMPR)=439.426 E(VDW )=1682.488 E(ELEC)=-34276.917 | | E(HARM)=0.000 E(CDIH)=13.738 E(NCS )=0.000 E(NOE )=83.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16352.600 E(kin)=7136.101 temperature=275.525 | | Etotal =-23488.701 grad(E)=25.578 E(BOND)=2643.414 E(ANGL)=1978.276 | | E(DIHE)=3931.465 E(IMPR)=423.973 E(VDW )=1620.460 E(ELEC)=-34179.491 | | E(HARM)=0.000 E(CDIH)=17.725 E(NCS )=0.000 E(NOE )=75.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.694 E(kin)=33.638 temperature=1.299 | | Etotal =43.313 grad(E)=0.111 E(BOND)=32.397 E(ANGL)=21.169 | | E(DIHE)=10.765 E(IMPR)=12.236 E(VDW )=52.300 E(ELEC)=72.614 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=6.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16100.723 E(kin)=7167.759 temperature=276.747 | | Etotal =-23268.481 grad(E)=25.768 E(BOND)=2659.414 E(ANGL)=2006.439 | | E(DIHE)=3929.537 E(IMPR)=438.553 E(VDW )=1535.781 E(ELEC)=-33935.350 | | E(HARM)=0.000 E(CDIH)=16.616 E(NCS )=0.000 E(NOE )=80.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=278.078 E(kin)=61.373 temperature=2.370 | | Etotal =233.466 grad(E)=0.249 E(BOND)=37.393 E(ANGL)=47.283 | | E(DIHE)=8.854 E(IMPR)=26.935 E(VDW )=72.751 E(ELEC)=199.384 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=7.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1102488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16461.896 E(kin)=7104.605 temperature=274.308 | | Etotal =-23566.500 grad(E)=25.525 E(BOND)=2666.574 E(ANGL)=1966.693 | | E(DIHE)=3919.255 E(IMPR)=424.043 E(VDW )=1628.325 E(ELEC)=-34265.400 | | E(HARM)=0.000 E(CDIH)=17.957 E(NCS )=0.000 E(NOE )=76.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16477.105 E(kin)=7132.407 temperature=275.382 | | Etotal =-23609.513 grad(E)=25.465 E(BOND)=2631.546 E(ANGL)=1967.953 | | E(DIHE)=3930.262 E(IMPR)=428.208 E(VDW )=1666.147 E(ELEC)=-34329.714 | | E(HARM)=0.000 E(CDIH)=14.496 E(NCS )=0.000 E(NOE )=81.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.516 E(kin)=45.039 temperature=1.739 | | Etotal =54.464 grad(E)=0.109 E(BOND)=33.606 E(ANGL)=32.145 | | E(DIHE)=5.270 E(IMPR)=15.100 E(VDW )=28.494 E(ELEC)=55.595 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=8.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16194.818 E(kin)=7158.921 temperature=276.406 | | Etotal =-23353.739 grad(E)=25.692 E(BOND)=2652.447 E(ANGL)=1996.817 | | E(DIHE)=3929.718 E(IMPR)=435.967 E(VDW )=1568.372 E(ELEC)=-34033.941 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=80.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=291.926 E(kin)=59.719 temperature=2.306 | | Etotal =251.849 grad(E)=0.258 E(BOND)=38.427 E(ANGL)=47.041 | | E(DIHE)=8.114 E(IMPR)=24.924 E(VDW )=85.785 E(ELEC)=244.436 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=7.879 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : 0.01466 -0.01304 -0.03803 ang. mom. [amu A/ps] : 183403.42857 722.64299 -22665.75152 kin. ener. [Kcal/mol] : 0.95085 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-17002.554 E(kin)=6415.511 temperature=247.703 | | Etotal =-23418.066 grad(E)=25.889 E(BOND)=2624.281 E(ANGL)=2027.061 | | E(DIHE)=3919.255 E(IMPR)=554.403 E(VDW )=1628.325 E(ELEC)=-34265.400 | | E(HARM)=0.000 E(CDIH)=17.957 E(NCS )=0.000 E(NOE )=76.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1106997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17747.933 E(kin)=6528.601 temperature=252.069 | | Etotal =-24276.534 grad(E)=24.939 E(BOND)=2567.118 E(ANGL)=1826.505 | | E(DIHE)=3924.776 E(IMPR)=432.389 E(VDW )=1698.566 E(ELEC)=-34821.375 | | E(HARM)=0.000 E(CDIH)=14.806 E(NCS )=0.000 E(NOE )=80.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17433.871 E(kin)=6568.495 temperature=253.609 | | Etotal =-24002.365 grad(E)=25.119 E(BOND)=2555.899 E(ANGL)=1877.863 | | E(DIHE)=3921.611 E(IMPR)=436.242 E(VDW )=1604.971 E(ELEC)=-34499.286 | | E(HARM)=0.000 E(CDIH)=15.051 E(NCS )=0.000 E(NOE )=85.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.759 E(kin)=43.193 temperature=1.668 | | Etotal =205.199 grad(E)=0.239 E(BOND)=50.498 E(ANGL)=43.951 | | E(DIHE)=6.721 E(IMPR)=21.681 E(VDW )=51.103 E(ELEC)=169.297 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=7.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1109772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17929.524 E(kin)=6536.940 temperature=252.391 | | Etotal =-24466.463 grad(E)=24.735 E(BOND)=2526.717 E(ANGL)=1805.511 | | E(DIHE)=3928.534 E(IMPR)=403.235 E(VDW )=1792.391 E(ELEC)=-35017.859 | | E(HARM)=0.000 E(CDIH)=20.546 E(NCS )=0.000 E(NOE )=74.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17821.483 E(kin)=6497.572 temperature=250.871 | | Etotal =-24319.055 grad(E)=24.772 E(BOND)=2527.298 E(ANGL)=1815.111 | | E(DIHE)=3936.587 E(IMPR)=412.014 E(VDW )=1765.966 E(ELEC)=-34866.482 | | E(HARM)=0.000 E(CDIH)=19.664 E(NCS )=0.000 E(NOE )=70.787 | | 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)=54.068 E(kin)=42.574 temperature=1.644 | | Etotal =75.330 grad(E)=0.130 E(BOND)=40.313 E(ANGL)=24.386 | | E(DIHE)=10.713 E(IMPR)=20.432 E(VDW )=35.067 E(ELEC)=78.008 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=11.070 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17627.677 E(kin)=6533.033 temperature=252.240 | | Etotal =-24160.710 grad(E)=24.945 E(BOND)=2541.598 E(ANGL)=1846.487 | | E(DIHE)=3929.099 E(IMPR)=424.128 E(VDW )=1685.468 E(ELEC)=-34682.884 | | E(HARM)=0.000 E(CDIH)=17.357 E(NCS )=0.000 E(NOE )=78.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=256.218 E(kin)=55.647 temperature=2.149 | | Etotal =221.277 grad(E)=0.259 E(BOND)=47.876 E(ANGL)=47.409 | | E(DIHE)=11.664 E(IMPR)=24.300 E(VDW )=91.654 E(ELEC)=226.012 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=11.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1113699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18022.372 E(kin)=6442.853 temperature=248.758 | | Etotal =-24465.225 grad(E)=24.716 E(BOND)=2547.728 E(ANGL)=1813.561 | | E(DIHE)=3925.013 E(IMPR)=389.428 E(VDW )=1719.064 E(ELEC)=-34955.445 | | E(HARM)=0.000 E(CDIH)=13.585 E(NCS )=0.000 E(NOE )=81.841 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17999.525 E(kin)=6484.098 temperature=250.351 | | Etotal =-24483.623 grad(E)=24.593 E(BOND)=2511.963 E(ANGL)=1797.431 | | E(DIHE)=3923.237 E(IMPR)=407.220 E(VDW )=1769.754 E(ELEC)=-34985.169 | | E(HARM)=0.000 E(CDIH)=16.058 E(NCS )=0.000 E(NOE )=75.883 | | 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)=21.806 E(kin)=29.593 temperature=1.143 | | Etotal =30.614 grad(E)=0.133 E(BOND)=54.598 E(ANGL)=30.457 | | E(DIHE)=5.423 E(IMPR)=11.846 E(VDW )=25.805 E(ELEC)=49.209 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=9.002 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17751.626 E(kin)=6516.721 temperature=251.610 | | Etotal =-24268.348 grad(E)=24.828 E(BOND)=2531.720 E(ANGL)=1830.135 | | E(DIHE)=3927.145 E(IMPR)=418.492 E(VDW )=1713.564 E(ELEC)=-34783.646 | | E(HARM)=0.000 E(CDIH)=16.924 E(NCS )=0.000 E(NOE )=77.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=273.222 E(kin)=53.744 temperature=2.075 | | Etotal =236.910 grad(E)=0.280 E(BOND)=52.124 E(ANGL)=48.399 | | E(DIHE)=10.399 E(IMPR)=22.449 E(VDW )=86.029 E(ELEC)=234.877 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=11.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1118641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18075.239 E(kin)=6515.302 temperature=251.556 | | Etotal =-24590.541 grad(E)=24.483 E(BOND)=2493.579 E(ANGL)=1796.046 | | E(DIHE)=3930.691 E(IMPR)=412.724 E(VDW )=1720.412 E(ELEC)=-35026.975 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=71.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18040.082 E(kin)=6482.861 temperature=250.303 | | Etotal =-24522.943 grad(E)=24.555 E(BOND)=2507.042 E(ANGL)=1792.993 | | E(DIHE)=3933.052 E(IMPR)=408.657 E(VDW )=1681.000 E(ELEC)=-34938.055 | | E(HARM)=0.000 E(CDIH)=17.070 E(NCS )=0.000 E(NOE )=75.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.962 E(kin)=20.884 temperature=0.806 | | Etotal =28.344 grad(E)=0.082 E(BOND)=49.158 E(ANGL)=17.668 | | E(DIHE)=7.472 E(IMPR)=13.905 E(VDW )=35.247 E(ELEC)=57.385 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=4.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17823.740 E(kin)=6508.256 temperature=251.283 | | Etotal =-24331.997 grad(E)=24.760 E(BOND)=2525.550 E(ANGL)=1820.850 | | E(DIHE)=3928.622 E(IMPR)=416.033 E(VDW )=1705.423 E(ELEC)=-34822.248 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=76.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=267.680 E(kin)=49.904 temperature=1.927 | | Etotal =233.344 grad(E)=0.273 E(BOND)=52.497 E(ANGL)=45.755 | | E(DIHE)=10.080 E(IMPR)=21.082 E(VDW )=77.847 E(ELEC)=216.031 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=9.840 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : 0.02822 -0.00929 -0.03050 ang. mom. [amu A/ps] : 17707.25190 139131.19407 254924.95961 kin. ener. [Kcal/mol] : 0.94144 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-18614.610 E(kin)=5829.443 temperature=225.075 | | Etotal =-24444.053 grad(E)=25.052 E(BOND)=2458.249 E(ANGL)=1854.184 | | E(DIHE)=3930.691 E(IMPR)=536.404 E(VDW )=1720.412 E(ELEC)=-35026.975 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=71.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1121622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19312.094 E(kin)=5821.749 temperature=224.778 | | Etotal =-25133.843 grad(E)=23.962 E(BOND)=2412.914 E(ANGL)=1670.516 | | E(DIHE)=3919.976 E(IMPR)=405.120 E(VDW )=1730.134 E(ELEC)=-35353.306 | | E(HARM)=0.000 E(CDIH)=14.362 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19067.951 E(kin)=5911.839 temperature=228.256 | | Etotal =-24979.790 grad(E)=24.021 E(BOND)=2404.364 E(ANGL)=1687.540 | | E(DIHE)=3929.730 E(IMPR)=418.145 E(VDW )=1684.714 E(ELEC)=-35188.417 | | E(HARM)=0.000 E(CDIH)=15.033 E(NCS )=0.000 E(NOE )=69.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=214.783 E(kin)=58.756 temperature=2.269 | | Etotal =174.194 grad(E)=0.297 E(BOND)=49.352 E(ANGL)=38.744 | | E(DIHE)=4.711 E(IMPR)=21.614 E(VDW )=28.339 E(ELEC)=131.770 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=2.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1121942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19475.269 E(kin)=5847.020 temperature=225.753 | | Etotal =-25322.289 grad(E)=23.756 E(BOND)=2419.428 E(ANGL)=1647.598 | | E(DIHE)=3933.945 E(IMPR)=368.970 E(VDW )=1873.289 E(ELEC)=-35663.488 | | E(HARM)=0.000 E(CDIH)=13.800 E(NCS )=0.000 E(NOE )=84.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19388.795 E(kin)=5848.315 temperature=225.803 | | Etotal =-25237.110 grad(E)=23.727 E(BOND)=2380.115 E(ANGL)=1651.414 | | E(DIHE)=3923.350 E(IMPR)=389.787 E(VDW )=1853.494 E(ELEC)=-35527.719 | | E(HARM)=0.000 E(CDIH)=14.865 E(NCS )=0.000 E(NOE )=77.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.183 E(kin)=29.802 temperature=1.151 | | Etotal =66.192 grad(E)=0.155 E(BOND)=48.110 E(ANGL)=28.391 | | E(DIHE)=5.909 E(IMPR)=11.666 E(VDW )=68.738 E(ELEC)=128.012 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=6.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19228.373 E(kin)=5880.077 temperature=227.030 | | Etotal =-25108.450 grad(E)=23.874 E(BOND)=2392.239 E(ANGL)=1669.477 | | E(DIHE)=3926.540 E(IMPR)=403.966 E(VDW )=1769.104 E(ELEC)=-35358.068 | | E(HARM)=0.000 E(CDIH)=14.949 E(NCS )=0.000 E(NOE )=73.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.579 E(kin)=56.383 temperature=2.177 | | Etotal =184.162 grad(E)=0.279 E(BOND)=50.221 E(ANGL)=38.469 | | E(DIHE)=6.224 E(IMPR)=22.421 E(VDW )=99.427 E(ELEC)=213.674 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=6.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1123267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19577.838 E(kin)=5832.445 temperature=225.190 | | Etotal =-25410.283 grad(E)=23.617 E(BOND)=2383.404 E(ANGL)=1612.816 | | E(DIHE)=3940.974 E(IMPR)=387.239 E(VDW )=1866.895 E(ELEC)=-35704.724 | | E(HARM)=0.000 E(CDIH)=23.950 E(NCS )=0.000 E(NOE )=79.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19554.635 E(kin)=5839.115 temperature=225.448 | | Etotal =-25393.750 grad(E)=23.617 E(BOND)=2360.539 E(ANGL)=1624.447 | | E(DIHE)=3938.235 E(IMPR)=385.893 E(VDW )=1872.732 E(ELEC)=-35664.204 | | E(HARM)=0.000 E(CDIH)=16.541 E(NCS )=0.000 E(NOE )=72.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.788 E(kin)=32.479 temperature=1.254 | | Etotal =40.305 grad(E)=0.154 E(BOND)=47.355 E(ANGL)=18.732 | | E(DIHE)=5.524 E(IMPR)=14.583 E(VDW )=10.393 E(ELEC)=49.076 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=5.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19337.127 E(kin)=5866.423 temperature=226.502 | | Etotal =-25203.550 grad(E)=23.788 E(BOND)=2381.673 E(ANGL)=1654.467 | | E(DIHE)=3930.438 E(IMPR)=397.942 E(VDW )=1803.647 E(ELEC)=-35460.113 | | E(HARM)=0.000 E(CDIH)=15.479 E(NCS )=0.000 E(NOE )=72.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=240.220 E(kin)=53.328 temperature=2.059 | | Etotal =203.076 grad(E)=0.273 E(BOND)=51.500 E(ANGL)=39.423 | | E(DIHE)=8.148 E(IMPR)=21.877 E(VDW )=94.936 E(ELEC)=228.182 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=6.431 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1124524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19568.227 E(kin)=5865.670 temperature=226.473 | | Etotal =-25433.897 grad(E)=23.453 E(BOND)=2376.336 E(ANGL)=1649.532 | | E(DIHE)=3935.519 E(IMPR)=367.857 E(VDW )=1864.083 E(ELEC)=-35716.838 | | E(HARM)=0.000 E(CDIH)=17.682 E(NCS )=0.000 E(NOE )=71.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19600.777 E(kin)=5827.048 temperature=224.982 | | Etotal =-25427.825 grad(E)=23.552 E(BOND)=2361.330 E(ANGL)=1639.983 | | E(DIHE)=3936.441 E(IMPR)=385.997 E(VDW )=1868.946 E(ELEC)=-35704.599 | | E(HARM)=0.000 E(CDIH)=15.634 E(NCS )=0.000 E(NOE )=68.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.250 E(kin)=35.978 temperature=1.389 | | Etotal =41.758 grad(E)=0.175 E(BOND)=45.218 E(ANGL)=22.527 | | E(DIHE)=5.352 E(IMPR)=11.788 E(VDW )=31.168 E(ELEC)=38.705 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=5.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19403.039 E(kin)=5856.579 temperature=226.122 | | Etotal =-25259.619 grad(E)=23.729 E(BOND)=2376.587 E(ANGL)=1650.846 | | E(DIHE)=3931.939 E(IMPR)=394.955 E(VDW )=1819.972 E(ELEC)=-35521.235 | | E(HARM)=0.000 E(CDIH)=15.518 E(NCS )=0.000 E(NOE )=71.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.638 E(kin)=52.414 temperature=2.024 | | Etotal =201.983 grad(E)=0.272 E(BOND)=50.773 E(ANGL)=36.494 | | E(DIHE)=7.982 E(IMPR)=20.505 E(VDW )=88.329 E(ELEC)=225.016 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=6.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.02447 -0.01712 0.00165 ang. mom. [amu A/ps] : -86144.49148-286830.48801 21124.80066 kin. ener. [Kcal/mol] : 0.46455 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-20174.015 E(kin)=5213.175 temperature=201.280 | | Etotal =-25387.190 grad(E)=23.587 E(BOND)=2341.409 E(ANGL)=1703.730 | | E(DIHE)=3935.519 E(IMPR)=395.292 E(VDW )=1864.083 E(ELEC)=-35716.838 | | E(HARM)=0.000 E(CDIH)=17.682 E(NCS )=0.000 E(NOE )=71.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1127312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20930.529 E(kin)=5259.512 temperature=203.070 | | Etotal =-26190.041 grad(E)=22.374 E(BOND)=2215.682 E(ANGL)=1517.896 | | E(DIHE)=3924.472 E(IMPR)=351.685 E(VDW )=1980.615 E(ELEC)=-36260.472 | | E(HARM)=0.000 E(CDIH)=18.748 E(NCS )=0.000 E(NOE )=61.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20600.399 E(kin)=5273.236 temperature=203.599 | | Etotal =-25873.635 grad(E)=22.881 E(BOND)=2265.008 E(ANGL)=1572.559 | | E(DIHE)=3928.122 E(IMPR)=364.343 E(VDW )=1881.720 E(ELEC)=-35971.809 | | E(HARM)=0.000 E(CDIH)=15.071 E(NCS )=0.000 E(NOE )=71.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=227.304 E(kin)=34.940 temperature=1.349 | | Etotal =207.706 grad(E)=0.268 E(BOND)=32.583 E(ANGL)=34.371 | | E(DIHE)=4.281 E(IMPR)=10.946 E(VDW )=39.056 E(ELEC)=179.019 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=9.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1127847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21080.443 E(kin)=5217.520 temperature=201.448 | | Etotal =-26297.963 grad(E)=22.284 E(BOND)=2194.008 E(ANGL)=1487.877 | | E(DIHE)=3935.664 E(IMPR)=341.791 E(VDW )=2076.995 E(ELEC)=-36424.122 | | E(HARM)=0.000 E(CDIH)=17.018 E(NCS )=0.000 E(NOE )=72.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21024.274 E(kin)=5197.506 temperature=200.675 | | Etotal =-26221.780 grad(E)=22.428 E(BOND)=2227.550 E(ANGL)=1484.410 | | E(DIHE)=3931.504 E(IMPR)=349.368 E(VDW )=2022.803 E(ELEC)=-36325.423 | | E(HARM)=0.000 E(CDIH)=15.343 E(NCS )=0.000 E(NOE )=72.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.766 E(kin)=30.669 temperature=1.184 | | Etotal =37.565 grad(E)=0.107 E(BOND)=25.640 E(ANGL)=23.630 | | E(DIHE)=4.421 E(IMPR)=7.578 E(VDW )=30.227 E(ELEC)=53.678 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=9.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20812.336 E(kin)=5235.371 temperature=202.137 | | Etotal =-26047.707 grad(E)=22.655 E(BOND)=2246.279 E(ANGL)=1528.485 | | E(DIHE)=3929.813 E(IMPR)=356.856 E(VDW )=1952.261 E(ELEC)=-36148.616 | | E(HARM)=0.000 E(CDIH)=15.207 E(NCS )=0.000 E(NOE )=72.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=266.998 E(kin)=50.145 temperature=1.936 | | Etotal =229.298 grad(E)=0.305 E(BOND)=34.790 E(ANGL)=53.032 | | E(DIHE)=4.668 E(IMPR)=12.028 E(VDW )=78.712 E(ELEC)=220.738 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=9.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1130659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21155.450 E(kin)=5204.318 temperature=200.938 | | Etotal =-26359.768 grad(E)=22.173 E(BOND)=2194.661 E(ANGL)=1480.546 | | E(DIHE)=3915.609 E(IMPR)=374.151 E(VDW )=2145.419 E(ELEC)=-36553.406 | | E(HARM)=0.000 E(CDIH)=15.983 E(NCS )=0.000 E(NOE )=67.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21134.782 E(kin)=5188.286 temperature=200.320 | | Etotal =-26323.068 grad(E)=22.322 E(BOND)=2215.720 E(ANGL)=1486.255 | | E(DIHE)=3923.408 E(IMPR)=347.747 E(VDW )=2076.344 E(ELEC)=-36453.365 | | E(HARM)=0.000 E(CDIH)=13.926 E(NCS )=0.000 E(NOE )=66.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.563 E(kin)=27.724 temperature=1.070 | | Etotal =28.332 grad(E)=0.124 E(BOND)=23.212 E(ANGL)=21.381 | | E(DIHE)=5.482 E(IMPR)=10.820 E(VDW )=26.848 E(ELEC)=58.509 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=4.551 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20919.818 E(kin)=5219.676 temperature=201.531 | | Etotal =-26139.494 grad(E)=22.544 E(BOND)=2236.093 E(ANGL)=1514.408 | | E(DIHE)=3927.678 E(IMPR)=353.819 E(VDW )=1993.622 E(ELEC)=-36250.199 | | E(HARM)=0.000 E(CDIH)=14.780 E(NCS )=0.000 E(NOE )=70.304 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=266.028 E(kin)=49.246 temperature=1.901 | | Etotal =228.405 grad(E)=0.303 E(BOND)=34.554 E(ANGL)=49.230 | | E(DIHE)=5.802 E(IMPR)=12.406 E(VDW )=88.273 E(ELEC)=232.944 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=8.712 | | 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 1134595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21219.814 E(kin)=5216.692 temperature=201.416 | | Etotal =-26436.506 grad(E)=22.290 E(BOND)=2209.261 E(ANGL)=1481.895 | | E(DIHE)=3931.707 E(IMPR)=345.215 E(VDW )=2102.919 E(ELEC)=-36584.320 | | E(HARM)=0.000 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=65.394 | | 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)=-21172.848 E(kin)=5189.540 temperature=200.368 | | Etotal =-26362.388 grad(E)=22.288 E(BOND)=2210.744 E(ANGL)=1486.443 | | E(DIHE)=3926.218 E(IMPR)=354.783 E(VDW )=2092.537 E(ELEC)=-36518.645 | | E(HARM)=0.000 E(CDIH)=17.884 E(NCS )=0.000 E(NOE )=67.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.555 E(kin)=31.923 temperature=1.233 | | Etotal =40.162 grad(E)=0.216 E(BOND)=28.276 E(ANGL)=27.885 | | E(DIHE)=6.118 E(IMPR)=10.497 E(VDW )=34.009 E(ELEC)=49.927 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20983.076 E(kin)=5212.142 temperature=201.241 | | Etotal =-26195.218 grad(E)=22.480 E(BOND)=2229.756 E(ANGL)=1507.417 | | E(DIHE)=3927.313 E(IMPR)=354.060 E(VDW )=2018.351 E(ELEC)=-36317.310 | | E(HARM)=0.000 E(CDIH)=15.556 E(NCS )=0.000 E(NOE )=69.640 | | 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 200 steps ----------------------- | E(kin)+E(total)=255.247 E(kin)=47.370 temperature=1.829 | | Etotal =221.010 grad(E)=0.304 E(BOND)=34.869 E(ANGL)=46.462 | | E(DIHE)=5.917 E(IMPR)=11.965 E(VDW )=89.263 E(ELEC)=234.163 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=7.858 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.00065 -0.00391 -0.00533 ang. mom. [amu A/ps] : 135149.09743 422296.49644 -47338.89919 kin. ener. [Kcal/mol] : 0.02290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-21899.111 E(kin)=4504.914 temperature=173.935 | | Etotal =-26404.025 grad(E)=22.348 E(BOND)=2180.055 E(ANGL)=1530.158 | | E(DIHE)=3931.707 E(IMPR)=358.640 E(VDW )=2102.919 E(ELEC)=-36584.320 | | E(HARM)=0.000 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=65.394 | | 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 1138007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22515.388 E(kin)=4571.807 temperature=176.517 | | Etotal =-27087.195 grad(E)=21.247 E(BOND)=2088.273 E(ANGL)=1362.158 | | E(DIHE)=3911.382 E(IMPR)=342.723 E(VDW )=2198.727 E(ELEC)=-37071.680 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=66.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22259.201 E(kin)=4608.986 temperature=177.953 | | Etotal =-26868.186 grad(E)=21.384 E(BOND)=2117.679 E(ANGL)=1376.737 | | E(DIHE)=3921.831 E(IMPR)=335.822 E(VDW )=2073.375 E(ELEC)=-36774.045 | | E(HARM)=0.000 E(CDIH)=16.312 E(NCS )=0.000 E(NOE )=64.103 | | 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 50 steps ----------------------- | E(kin)+E(total)=193.309 E(kin)=40.039 temperature=1.546 | | Etotal =175.032 grad(E)=0.336 E(BOND)=26.512 E(ANGL)=35.601 | | E(DIHE)=7.026 E(IMPR)=12.959 E(VDW )=56.482 E(ELEC)=164.973 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=3.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1138334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22674.042 E(kin)=4541.841 temperature=175.360 | | Etotal =-27215.883 grad(E)=20.887 E(BOND)=2116.807 E(ANGL)=1323.323 | | E(DIHE)=3910.177 E(IMPR)=323.049 E(VDW )=2233.192 E(ELEC)=-37208.437 | | E(HARM)=0.000 E(CDIH)=15.793 E(NCS )=0.000 E(NOE )=70.212 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22603.692 E(kin)=4550.745 temperature=175.704 | | Etotal =-27154.437 grad(E)=20.988 E(BOND)=2095.042 E(ANGL)=1342.401 | | E(DIHE)=3915.038 E(IMPR)=324.202 E(VDW )=2202.740 E(ELEC)=-37116.503 | | E(HARM)=0.000 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=69.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.095 E(kin)=30.232 temperature=1.167 | | Etotal =51.390 grad(E)=0.249 E(BOND)=30.374 E(ANGL)=23.477 | | E(DIHE)=5.615 E(IMPR)=8.740 E(VDW )=19.410 E(ELEC)=45.082 | | E(HARM)=0.000 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=3.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22431.446 E(kin)=4579.865 temperature=176.828 | | Etotal =-27011.312 grad(E)=21.186 E(BOND)=2106.361 E(ANGL)=1359.569 | | E(DIHE)=3918.435 E(IMPR)=330.012 E(VDW )=2138.058 E(ELEC)=-36945.274 | | E(HARM)=0.000 E(CDIH)=14.963 E(NCS )=0.000 E(NOE )=66.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=221.994 E(kin)=45.897 temperature=1.772 | | Etotal =192.674 grad(E)=0.356 E(BOND)=30.673 E(ANGL)=34.699 | | E(DIHE)=7.210 E(IMPR)=12.486 E(VDW )=77.249 E(ELEC)=209.628 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=4.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1139419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22721.753 E(kin)=4556.847 temperature=175.940 | | Etotal =-27278.601 grad(E)=20.619 E(BOND)=2073.147 E(ANGL)=1310.885 | | E(DIHE)=3922.402 E(IMPR)=306.941 E(VDW )=2211.225 E(ELEC)=-37177.517 | | E(HARM)=0.000 E(CDIH)=14.298 E(NCS )=0.000 E(NOE )=60.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22714.245 E(kin)=4538.198 temperature=175.220 | | Etotal =-27252.443 grad(E)=20.838 E(BOND)=2082.416 E(ANGL)=1321.789 | | E(DIHE)=3919.428 E(IMPR)=319.969 E(VDW )=2174.488 E(ELEC)=-37151.972 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=65.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.479 E(kin)=26.155 temperature=1.010 | | Etotal =30.044 grad(E)=0.155 E(BOND)=27.023 E(ANGL)=17.435 | | E(DIHE)=6.291 E(IMPR)=10.029 E(VDW )=40.210 E(ELEC)=36.131 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=7.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22525.713 E(kin)=4565.976 temperature=176.292 | | Etotal =-27091.689 grad(E)=21.070 E(BOND)=2098.379 E(ANGL)=1346.976 | | E(DIHE)=3918.766 E(IMPR)=326.664 E(VDW )=2150.201 E(ELEC)=-37014.173 | | E(HARM)=0.000 E(CDIH)=15.239 E(NCS )=0.000 E(NOE )=66.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=225.345 E(kin)=44.924 temperature=1.735 | | Etotal =194.861 grad(E)=0.346 E(BOND)=31.592 E(ANGL)=34.946 | | E(DIHE)=6.933 E(IMPR)=12.644 E(VDW )=69.369 E(ELEC)=198.054 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1140910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22767.049 E(kin)=4529.862 temperature=174.898 | | Etotal =-27296.911 grad(E)=20.880 E(BOND)=2103.315 E(ANGL)=1324.017 | | E(DIHE)=3912.131 E(IMPR)=326.868 E(VDW )=2136.649 E(ELEC)=-37186.213 | | E(HARM)=0.000 E(CDIH)=17.861 E(NCS )=0.000 E(NOE )=68.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22737.844 E(kin)=4538.064 temperature=175.214 | | Etotal =-27275.909 grad(E)=20.820 E(BOND)=2078.179 E(ANGL)=1333.914 | | E(DIHE)=3925.709 E(IMPR)=324.951 E(VDW )=2168.074 E(ELEC)=-37193.185 | | E(HARM)=0.000 E(CDIH)=15.194 E(NCS )=0.000 E(NOE )=71.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.650 E(kin)=19.093 temperature=0.737 | | Etotal =31.137 grad(E)=0.132 E(BOND)=26.965 E(ANGL)=19.202 | | E(DIHE)=5.500 E(IMPR)=8.594 E(VDW )=21.296 E(ELEC)=30.819 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22578.746 E(kin)=4558.998 temperature=176.023 | | Etotal =-27137.744 grad(E)=21.007 E(BOND)=2093.329 E(ANGL)=1343.710 | | E(DIHE)=3920.502 E(IMPR)=326.236 E(VDW )=2154.669 E(ELEC)=-37058.926 | | E(HARM)=0.000 E(CDIH)=15.228 E(NCS )=0.000 E(NOE )=67.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.015 E(kin)=41.843 temperature=1.616 | | Etotal =187.306 grad(E)=0.325 E(BOND)=31.731 E(ANGL)=32.250 | | E(DIHE)=7.256 E(IMPR)=11.787 E(VDW )=61.501 E(ELEC)=188.851 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=5.787 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.00945 0.02477 -0.00468 ang. mom. [amu A/ps] : 210839.00802 262623.91948 235955.30880 kin. ener. [Kcal/mol] : 0.37623 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-23373.649 E(kin)=3879.025 temperature=149.769 | | Etotal =-27252.674 grad(E)=21.023 E(BOND)=2088.332 E(ANGL)=1371.136 | | E(DIHE)=3912.131 E(IMPR)=338.970 E(VDW )=2136.649 E(ELEC)=-37186.213 | | E(HARM)=0.000 E(CDIH)=17.861 E(NCS )=0.000 E(NOE )=68.460 | | 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 1143874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24023.634 E(kin)=3905.666 temperature=150.798 | | Etotal =-27929.300 grad(E)=19.615 E(BOND)=1958.829 E(ANGL)=1193.324 | | E(DIHE)=3919.288 E(IMPR)=291.783 E(VDW )=2268.118 E(ELEC)=-37636.932 | | E(HARM)=0.000 E(CDIH)=19.557 E(NCS )=0.000 E(NOE )=56.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23785.096 E(kin)=3964.019 temperature=153.051 | | Etotal =-27749.114 grad(E)=19.957 E(BOND)=1992.856 E(ANGL)=1234.201 | | E(DIHE)=3922.260 E(IMPR)=305.196 E(VDW )=2198.178 E(ELEC)=-37486.283 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=69.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.742 E(kin)=49.322 temperature=1.904 | | Etotal =173.263 grad(E)=0.312 E(BOND)=29.600 E(ANGL)=42.959 | | E(DIHE)=5.713 E(IMPR)=13.377 E(VDW )=54.565 E(ELEC)=161.030 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1145196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24120.433 E(kin)=3873.080 temperature=149.539 | | Etotal =-27993.513 grad(E)=19.508 E(BOND)=2004.835 E(ANGL)=1189.776 | | E(DIHE)=3925.292 E(IMPR)=274.399 E(VDW )=2418.430 E(ELEC)=-37888.593 | | E(HARM)=0.000 E(CDIH)=15.297 E(NCS )=0.000 E(NOE )=67.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24086.055 E(kin)=3896.173 temperature=150.431 | | Etotal =-27982.228 grad(E)=19.585 E(BOND)=1965.763 E(ANGL)=1183.110 | | E(DIHE)=3925.745 E(IMPR)=294.032 E(VDW )=2335.795 E(ELEC)=-37765.332 | | E(HARM)=0.000 E(CDIH)=14.415 E(NCS )=0.000 E(NOE )=64.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.200 E(kin)=21.271 temperature=0.821 | | Etotal =30.726 grad(E)=0.155 E(BOND)=26.861 E(ANGL)=19.211 | | E(DIHE)=4.393 E(IMPR)=7.352 E(VDW )=78.056 E(ELEC)=98.485 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=4.315 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-23935.575 E(kin)=3930.096 temperature=151.741 | | Etotal =-27865.671 grad(E)=19.771 E(BOND)=1979.309 E(ANGL)=1208.656 | | E(DIHE)=3924.003 E(IMPR)=299.614 E(VDW )=2266.986 E(ELEC)=-37625.808 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=67.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=210.812 E(kin)=50.925 temperature=1.966 | | Etotal =170.492 grad(E)=0.308 E(BOND)=31.342 E(ANGL)=41.950 | | E(DIHE)=5.385 E(IMPR)=12.151 E(VDW )=96.279 E(ELEC)=193.086 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=6.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1146756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1147738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24175.017 E(kin)=3915.724 temperature=151.186 | | Etotal =-28090.741 grad(E)=19.456 E(BOND)=1964.018 E(ANGL)=1177.307 | | E(DIHE)=3912.291 E(IMPR)=294.642 E(VDW )=2311.656 E(ELEC)=-37828.897 | | E(HARM)=0.000 E(CDIH)=13.870 E(NCS )=0.000 E(NOE )=64.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24143.099 E(kin)=3892.725 temperature=150.298 | | Etotal =-28035.824 grad(E)=19.516 E(BOND)=1959.802 E(ANGL)=1189.007 | | E(DIHE)=3925.982 E(IMPR)=289.997 E(VDW )=2370.987 E(ELEC)=-37854.811 | | E(HARM)=0.000 E(CDIH)=14.265 E(NCS )=0.000 E(NOE )=68.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.050 E(kin)=24.499 temperature=0.946 | | Etotal =31.921 grad(E)=0.148 E(BOND)=21.904 E(ANGL)=15.850 | | E(DIHE)=5.844 E(IMPR)=8.508 E(VDW )=34.960 E(ELEC)=19.785 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=3.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24004.750 E(kin)=3917.639 temperature=151.260 | | Etotal =-27922.389 grad(E)=19.686 E(BOND)=1972.807 E(ANGL)=1202.106 | | E(DIHE)=3924.662 E(IMPR)=296.408 E(VDW )=2301.653 E(ELEC)=-37702.142 | | E(HARM)=0.000 E(CDIH)=14.432 E(NCS )=0.000 E(NOE )=67.685 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.323 E(kin)=47.321 temperature=1.827 | | Etotal =161.715 grad(E)=0.292 E(BOND)=29.990 E(ANGL)=36.644 | | E(DIHE)=5.620 E(IMPR)=11.963 E(VDW )=94.820 E(ELEC)=191.414 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=5.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1149591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24221.920 E(kin)=3895.949 temperature=150.422 | | Etotal =-28117.868 grad(E)=19.457 E(BOND)=1965.898 E(ANGL)=1190.708 | | E(DIHE)=3918.893 E(IMPR)=300.507 E(VDW )=2380.299 E(ELEC)=-37946.204 | | E(HARM)=0.000 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=58.705 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24210.800 E(kin)=3890.605 temperature=150.216 | | Etotal =-28101.405 grad(E)=19.442 E(BOND)=1954.357 E(ANGL)=1186.894 | | E(DIHE)=3924.487 E(IMPR)=296.298 E(VDW )=2338.015 E(ELEC)=-37875.199 | | E(HARM)=0.000 E(CDIH)=14.370 E(NCS )=0.000 E(NOE )=59.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.383 E(kin)=22.150 temperature=0.855 | | Etotal =23.498 grad(E)=0.097 E(BOND)=19.745 E(ANGL)=18.906 | | E(DIHE)=4.338 E(IMPR)=10.025 E(VDW )=27.011 E(ELEC)=36.733 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=3.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24056.262 E(kin)=3910.880 temperature=150.999 | | Etotal =-27967.143 grad(E)=19.625 E(BOND)=1968.194 E(ANGL)=1198.303 | | E(DIHE)=3924.618 E(IMPR)=296.381 E(VDW )=2310.744 E(ELEC)=-37745.406 | | E(HARM)=0.000 E(CDIH)=14.417 E(NCS )=0.000 E(NOE )=65.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.697 E(kin)=44.036 temperature=1.700 | | Etotal =160.501 grad(E)=0.278 E(BOND)=28.911 E(ANGL)=33.761 | | E(DIHE)=5.329 E(IMPR)=11.509 E(VDW )=84.696 E(ELEC)=182.844 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=6.242 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : 0.00139 0.00348 -0.01205 ang. mom. [amu A/ps] : -24611.28476 -72063.74891-171627.41555 kin. ener. [Kcal/mol] : 0.08269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-24794.905 E(kin)=3274.150 temperature=126.415 | | Etotal =-28069.055 grad(E)=19.633 E(BOND)=1965.898 E(ANGL)=1232.788 | | E(DIHE)=3918.893 E(IMPR)=307.239 E(VDW )=2380.299 E(ELEC)=-37946.204 | | E(HARM)=0.000 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=58.705 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1152134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25526.064 E(kin)=3279.566 temperature=126.624 | | Etotal =-28805.630 grad(E)=18.050 E(BOND)=1804.461 E(ANGL)=1061.755 | | E(DIHE)=3905.764 E(IMPR)=260.275 E(VDW )=2352.016 E(ELEC)=-38276.615 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=73.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25251.097 E(kin)=3326.428 temperature=128.433 | | Etotal =-28577.526 grad(E)=18.413 E(BOND)=1845.098 E(ANGL)=1093.663 | | E(DIHE)=3912.484 E(IMPR)=278.219 E(VDW )=2339.294 E(ELEC)=-38122.361 | | E(HARM)=0.000 E(CDIH)=12.311 E(NCS )=0.000 E(NOE )=63.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.553 E(kin)=46.025 temperature=1.777 | | Etotal =183.540 grad(E)=0.348 E(BOND)=35.335 E(ANGL)=32.380 | | E(DIHE)=6.715 E(IMPR)=11.081 E(VDW )=14.386 E(ELEC)=122.040 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=3.841 | | 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 1152963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25640.812 E(kin)=3227.209 temperature=124.602 | | Etotal =-28868.020 grad(E)=17.837 E(BOND)=1855.610 E(ANGL)=1024.391 | | E(DIHE)=3912.709 E(IMPR)=267.519 E(VDW )=2474.877 E(ELEC)=-38479.088 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=65.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25589.258 E(kin)=3249.806 temperature=125.475 | | Etotal =-28839.064 grad(E)=17.955 E(BOND)=1810.867 E(ANGL)=1053.022 | | E(DIHE)=3914.422 E(IMPR)=261.576 E(VDW )=2410.189 E(ELEC)=-38372.676 | | E(HARM)=0.000 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=70.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.137 E(kin)=18.127 temperature=0.700 | | Etotal =34.018 grad(E)=0.124 E(BOND)=25.231 E(ANGL)=15.860 | | E(DIHE)=5.894 E(IMPR)=7.635 E(VDW )=50.695 E(ELEC)=73.457 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25420.178 E(kin)=3288.117 temperature=126.954 | | Etotal =-28708.295 grad(E)=18.184 E(BOND)=1827.983 E(ANGL)=1073.343 | | E(DIHE)=3913.453 E(IMPR)=269.898 E(VDW )=2374.742 E(ELEC)=-38247.519 | | E(HARM)=0.000 E(CDIH)=12.694 E(NCS )=0.000 E(NOE )=67.112 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=230.596 E(kin)=51.877 temperature=2.003 | | Etotal =185.803 grad(E)=0.347 E(BOND)=35.150 E(ANGL)=32.602 | | E(DIHE)=6.392 E(IMPR)=12.641 E(VDW )=51.430 E(ELEC)=160.652 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=4.922 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1154490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25658.773 E(kin)=3242.674 temperature=125.199 | | Etotal =-28901.447 grad(E)=17.824 E(BOND)=1826.417 E(ANGL)=1056.086 | | E(DIHE)=3921.943 E(IMPR)=251.832 E(VDW )=2472.267 E(ELEC)=-38501.909 | | E(HARM)=0.000 E(CDIH)=13.905 E(NCS )=0.000 E(NOE )=58.013 | | 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)=-25645.539 E(kin)=3240.439 temperature=125.113 | | Etotal =-28885.977 grad(E)=17.870 E(BOND)=1810.460 E(ANGL)=1037.703 | | E(DIHE)=3928.095 E(IMPR)=259.319 E(VDW )=2483.510 E(ELEC)=-38479.965 | | E(HARM)=0.000 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=63.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.064 E(kin)=19.410 temperature=0.749 | | Etotal =23.673 grad(E)=0.086 E(BOND)=20.263 E(ANGL)=11.411 | | E(DIHE)=8.000 E(IMPR)=7.390 E(VDW )=8.793 E(ELEC)=24.838 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=4.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25495.298 E(kin)=3272.224 temperature=126.340 | | Etotal =-28767.522 grad(E)=18.079 E(BOND)=1822.142 E(ANGL)=1061.463 | | E(DIHE)=3918.334 E(IMPR)=266.372 E(VDW )=2410.998 E(ELEC)=-38325.001 | | E(HARM)=0.000 E(CDIH)=12.404 E(NCS )=0.000 E(NOE )=65.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.384 E(kin)=49.243 temperature=1.901 | | Etotal =173.832 grad(E)=0.324 E(BOND)=32.075 E(ANGL)=32.160 | | E(DIHE)=9.809 E(IMPR)=12.231 E(VDW )=66.469 E(ELEC)=171.519 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=5.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1155989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25637.801 E(kin)=3247.068 temperature=125.369 | | Etotal =-28884.869 grad(E)=17.891 E(BOND)=1830.637 E(ANGL)=1058.148 | | E(DIHE)=3921.197 E(IMPR)=266.846 E(VDW )=2354.657 E(ELEC)=-38400.136 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=69.778 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-25649.868 E(kin)=3234.921 temperature=124.900 | | Etotal =-28884.789 grad(E)=17.858 E(BOND)=1807.008 E(ANGL)=1049.094 | | E(DIHE)=3917.949 E(IMPR)=270.161 E(VDW )=2431.651 E(ELEC)=-38437.324 | | E(HARM)=0.000 E(CDIH)=12.242 E(NCS )=0.000 E(NOE )=64.430 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.893 E(kin)=11.729 temperature=0.453 | | Etotal =14.470 grad(E)=0.063 E(BOND)=17.865 E(ANGL)=15.510 | | E(DIHE)=3.715 E(IMPR)=8.410 E(VDW )=30.942 E(ELEC)=32.405 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=3.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25533.941 E(kin)=3262.898 temperature=125.980 | | Etotal =-28796.839 grad(E)=18.024 E(BOND)=1818.358 E(ANGL)=1058.371 | | E(DIHE)=3918.238 E(IMPR)=267.319 E(VDW )=2416.161 E(ELEC)=-38353.082 | | E(HARM)=0.000 E(CDIH)=12.363 E(NCS )=0.000 E(NOE )=65.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.049 E(kin)=45.978 temperature=1.775 | | Etotal =159.041 grad(E)=0.298 E(BOND)=29.905 E(ANGL)=29.403 | | E(DIHE)=8.697 E(IMPR)=11.514 E(VDW )=60.274 E(ELEC)=157.137 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=4.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : 0.01327 0.01074 0.01649 ang. mom. [amu A/ps] :-285498.43931-186888.66580-373125.60292 kin. ener. [Kcal/mol] : 0.29248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-26305.910 E(kin)=2543.417 temperature=98.201 | | Etotal =-28849.328 grad(E)=18.015 E(BOND)=1830.637 E(ANGL)=1093.689 | | E(DIHE)=3921.197 E(IMPR)=266.846 E(VDW )=2354.657 E(ELEC)=-38400.136 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=69.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1158314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26953.682 E(kin)=2615.493 temperature=100.984 | | Etotal =-29569.175 grad(E)=16.236 E(BOND)=1665.073 E(ANGL)=918.532 | | E(DIHE)=3916.912 E(IMPR)=232.637 E(VDW )=2432.422 E(ELEC)=-38799.648 | | E(HARM)=0.000 E(CDIH)=9.294 E(NCS )=0.000 E(NOE )=55.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26704.793 E(kin)=2669.783 temperature=103.080 | | Etotal =-29374.576 grad(E)=16.534 E(BOND)=1686.105 E(ANGL)=949.234 | | E(DIHE)=3917.922 E(IMPR)=245.641 E(VDW )=2366.484 E(ELEC)=-38614.612 | | E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=61.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.416 E(kin)=47.338 temperature=1.828 | | Etotal =177.596 grad(E)=0.403 E(BOND)=32.334 E(ANGL)=39.632 | | E(DIHE)=3.950 E(IMPR)=8.429 E(VDW )=41.872 E(ELEC)=154.292 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=3.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1159763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27053.876 E(kin)=2591.207 temperature=100.046 | | Etotal =-29645.083 grad(E)=16.067 E(BOND)=1676.666 E(ANGL)=876.836 | | E(DIHE)=3913.627 E(IMPR)=248.340 E(VDW )=2586.597 E(ELEC)=-39026.933 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=65.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27012.932 E(kin)=2601.592 temperature=100.447 | | Etotal =-29614.524 grad(E)=16.078 E(BOND)=1658.443 E(ANGL)=896.697 | | E(DIHE)=3925.610 E(IMPR)=239.040 E(VDW )=2545.650 E(ELEC)=-38951.131 | | E(HARM)=0.000 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=59.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.904 E(kin)=22.578 temperature=0.872 | | Etotal =30.334 grad(E)=0.199 E(BOND)=33.124 E(ANGL)=17.645 | | E(DIHE)=5.541 E(IMPR)=5.836 E(VDW )=61.037 E(ELEC)=92.156 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=6.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26858.863 E(kin)=2635.687 temperature=101.764 | | Etotal =-29494.550 grad(E)=16.306 E(BOND)=1672.274 E(ANGL)=922.965 | | E(DIHE)=3921.766 E(IMPR)=242.340 E(VDW )=2456.067 E(ELEC)=-38782.872 | | E(HARM)=0.000 E(CDIH)=12.401 E(NCS )=0.000 E(NOE )=60.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.901 E(kin)=50.377 temperature=1.945 | | Etotal =174.997 grad(E)=0.391 E(BOND)=35.534 E(ANGL)=40.386 | | E(DIHE)=6.159 E(IMPR)=7.966 E(VDW )=103.752 E(ELEC)=210.857 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=5.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27084.967 E(kin)=2599.351 temperature=100.361 | | Etotal =-29684.318 grad(E)=15.982 E(BOND)=1620.781 E(ANGL)=898.822 | | E(DIHE)=3909.171 E(IMPR)=255.839 E(VDW )=2584.081 E(ELEC)=-39034.105 | | E(HARM)=0.000 E(CDIH)=16.463 E(NCS )=0.000 E(NOE )=64.631 | | 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)=-27081.057 E(kin)=2593.904 temperature=100.151 | | Etotal =-29674.961 grad(E)=15.971 E(BOND)=1650.045 E(ANGL)=901.985 | | E(DIHE)=3912.701 E(IMPR)=238.149 E(VDW )=2570.659 E(ELEC)=-39027.075 | | E(HARM)=0.000 E(CDIH)=12.249 E(NCS )=0.000 E(NOE )=66.326 | | 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)=10.195 E(kin)=17.371 temperature=0.671 | | Etotal =17.086 grad(E)=0.118 E(BOND)=26.123 E(ANGL)=14.232 | | E(DIHE)=3.354 E(IMPR)=7.905 E(VDW )=16.378 E(ELEC)=29.694 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=2.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26932.928 E(kin)=2621.760 temperature=101.226 | | Etotal =-29554.687 grad(E)=16.195 E(BOND)=1664.864 E(ANGL)=915.972 | | E(DIHE)=3918.744 E(IMPR)=240.943 E(VDW )=2494.264 E(ELEC)=-38864.273 | | E(HARM)=0.000 E(CDIH)=12.350 E(NCS )=0.000 E(NOE )=62.448 | | 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 150 steps ----------------------- | E(kin)+E(total)=203.037 E(kin)=46.695 temperature=1.803 | | Etotal =166.572 grad(E)=0.363 E(BOND)=34.337 E(ANGL)=35.394 | | E(DIHE)=6.877 E(IMPR)=8.188 E(VDW )=100.915 E(ELEC)=207.814 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27083.143 E(kin)=2602.931 temperature=100.499 | | Etotal =-29686.074 grad(E)=15.812 E(BOND)=1643.189 E(ANGL)=911.099 | | E(DIHE)=3906.672 E(IMPR)=244.278 E(VDW )=2557.928 E(ELEC)=-39020.863 | | E(HARM)=0.000 E(CDIH)=10.812 E(NCS )=0.000 E(NOE )=60.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27081.875 E(kin)=2589.831 temperature=99.993 | | Etotal =-29671.706 grad(E)=15.960 E(BOND)=1652.171 E(ANGL)=908.979 | | E(DIHE)=3906.729 E(IMPR)=245.302 E(VDW )=2551.960 E(ELEC)=-39012.778 | | E(HARM)=0.000 E(CDIH)=11.138 E(NCS )=0.000 E(NOE )=64.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.661 E(kin)=14.794 temperature=0.571 | | Etotal =16.074 grad(E)=0.107 E(BOND)=24.600 E(ANGL)=14.453 | | E(DIHE)=3.546 E(IMPR)=8.035 E(VDW )=30.220 E(ELEC)=46.314 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=4.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26970.164 E(kin)=2613.777 temperature=100.918 | | Etotal =-29583.942 grad(E)=16.136 E(BOND)=1661.691 E(ANGL)=914.224 | | E(DIHE)=3915.740 E(IMPR)=242.033 E(VDW )=2508.688 E(ELEC)=-38901.399 | | E(HARM)=0.000 E(CDIH)=12.047 E(NCS )=0.000 E(NOE )=63.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.340 E(kin)=43.373 temperature=1.675 | | Etotal =153.107 grad(E)=0.335 E(BOND)=32.646 E(ANGL)=31.637 | | E(DIHE)=8.105 E(IMPR)=8.365 E(VDW )=92.143 E(ELEC)=192.513 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=5.304 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : 0.00206 -0.01449 -0.02304 ang. mom. [amu A/ps] : 127662.95272 4639.36893 -49373.78961 kin. ener. [Kcal/mol] : 0.38695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-27705.979 E(kin)=1980.095 temperature=76.451 | | Etotal =-29686.074 grad(E)=15.812 E(BOND)=1643.189 E(ANGL)=911.099 | | E(DIHE)=3906.672 E(IMPR)=244.278 E(VDW )=2557.928 E(ELEC)=-39020.863 | | E(HARM)=0.000 E(CDIH)=10.812 E(NCS )=0.000 E(NOE )=60.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28426.426 E(kin)=1974.660 temperature=76.242 | | Etotal =-30401.086 grad(E)=13.751 E(BOND)=1507.744 E(ANGL)=778.205 | | E(DIHE)=3905.567 E(IMPR)=216.993 E(VDW )=2642.944 E(ELEC)=-39531.586 | | E(HARM)=0.000 E(CDIH)=12.019 E(NCS )=0.000 E(NOE )=67.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28158.710 E(kin)=2029.752 temperature=78.369 | | Etotal =-30188.462 grad(E)=14.232 E(BOND)=1528.726 E(ANGL)=803.654 | | E(DIHE)=3905.779 E(IMPR)=217.316 E(VDW )=2571.369 E(ELEC)=-39285.444 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=59.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=213.591 E(kin)=47.317 temperature=1.827 | | Etotal =176.122 grad(E)=0.432 E(BOND)=28.795 E(ANGL)=30.145 | | E(DIHE)=1.413 E(IMPR)=6.700 E(VDW )=45.551 E(ELEC)=163.287 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=2.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1166495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28492.191 E(kin)=1950.437 temperature=75.306 | | Etotal =-30442.628 grad(E)=13.551 E(BOND)=1515.315 E(ANGL)=740.650 | | E(DIHE)=3906.172 E(IMPR)=199.627 E(VDW )=2716.570 E(ELEC)=-39590.696 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=57.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28462.650 E(kin)=1949.824 temperature=75.283 | | Etotal =-30412.474 grad(E)=13.702 E(BOND)=1498.547 E(ANGL)=763.492 | | E(DIHE)=3909.781 E(IMPR)=202.220 E(VDW )=2693.718 E(ELEC)=-39553.857 | | E(HARM)=0.000 E(CDIH)=10.762 E(NCS )=0.000 E(NOE )=62.863 | | 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)=13.996 E(kin)=19.638 temperature=0.758 | | Etotal =23.916 grad(E)=0.206 E(BOND)=16.486 E(ANGL)=12.544 | | E(DIHE)=2.852 E(IMPR)=6.620 E(VDW )=29.008 E(ELEC)=26.210 | | E(HARM)=0.000 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=4.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28310.680 E(kin)=1989.788 temperature=76.826 | | Etotal =-30300.468 grad(E)=13.967 E(BOND)=1513.637 E(ANGL)=783.573 | | E(DIHE)=3907.780 E(IMPR)=209.768 E(VDW )=2632.543 E(ELEC)=-39419.650 | | E(HARM)=0.000 E(CDIH)=10.648 E(NCS )=0.000 E(NOE )=61.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=214.484 E(kin)=53.939 temperature=2.083 | | Etotal =168.347 grad(E)=0.430 E(BOND)=27.896 E(ANGL)=30.599 | | E(DIHE)=3.011 E(IMPR)=10.066 E(VDW )=72.114 E(ELEC)=178.007 | | E(HARM)=0.000 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=4.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1167444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28490.523 E(kin)=1962.306 temperature=75.765 | | Etotal =-30452.828 grad(E)=13.426 E(BOND)=1466.383 E(ANGL)=740.717 | | E(DIHE)=3918.671 E(IMPR)=196.482 E(VDW )=2601.541 E(ELEC)=-39438.753 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=53.066 | | 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)=-28494.527 E(kin)=1942.185 temperature=74.988 | | Etotal =-30436.712 grad(E)=13.652 E(BOND)=1494.116 E(ANGL)=759.122 | | E(DIHE)=3914.672 E(IMPR)=199.212 E(VDW )=2655.953 E(ELEC)=-39525.865 | | E(HARM)=0.000 E(CDIH)=10.176 E(NCS )=0.000 E(NOE )=55.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.649 E(kin)=15.199 temperature=0.587 | | Etotal =15.208 grad(E)=0.135 E(BOND)=17.003 E(ANGL)=11.476 | | E(DIHE)=6.248 E(IMPR)=6.435 E(VDW )=52.800 E(ELEC)=60.030 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=3.265 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-28371.962 E(kin)=1973.920 temperature=76.213 | | Etotal =-30345.883 grad(E)=13.862 E(BOND)=1507.130 E(ANGL)=775.423 | | E(DIHE)=3910.078 E(IMPR)=206.249 E(VDW )=2640.347 E(ELEC)=-39455.055 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=59.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.408 E(kin)=50.201 temperature=1.938 | | Etotal =151.974 grad(E)=0.389 E(BOND)=26.454 E(ANGL)=28.301 | | E(DIHE)=5.442 E(IMPR)=10.301 E(VDW )=67.216 E(ELEC)=157.583 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=4.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28478.309 E(kin)=1930.017 temperature=74.518 | | Etotal =-30408.326 grad(E)=13.819 E(BOND)=1503.604 E(ANGL)=785.512 | | E(DIHE)=3907.978 E(IMPR)=207.105 E(VDW )=2569.990 E(ELEC)=-39453.884 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=61.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28491.387 E(kin)=1940.891 temperature=74.938 | | Etotal =-30432.278 grad(E)=13.667 E(BOND)=1490.660 E(ANGL)=768.001 | | E(DIHE)=3907.866 E(IMPR)=203.870 E(VDW )=2571.472 E(ELEC)=-39443.486 | | E(HARM)=0.000 E(CDIH)=10.647 E(NCS )=0.000 E(NOE )=58.693 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.200 E(kin)=10.336 temperature=0.399 | | Etotal =13.074 grad(E)=0.087 E(BOND)=12.143 E(ANGL)=11.633 | | E(DIHE)=4.817 E(IMPR)=6.422 E(VDW )=22.067 E(ELEC)=20.374 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=1.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28401.818 E(kin)=1965.663 temperature=75.894 | | Etotal =-30367.482 grad(E)=13.813 E(BOND)=1503.012 E(ANGL)=773.567 | | E(DIHE)=3909.525 E(IMPR)=205.654 E(VDW )=2623.128 E(ELEC)=-39452.163 | | E(HARM)=0.000 E(CDIH)=10.530 E(NCS )=0.000 E(NOE )=59.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.990 E(kin)=46.058 temperature=1.778 | | Etotal =136.983 grad(E)=0.350 E(BOND)=24.750 E(ANGL)=25.394 | | E(DIHE)=5.378 E(IMPR)=9.537 E(VDW )=66.330 E(ELEC)=136.942 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=4.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.00338 -0.00912 0.02432 ang. mom. [amu A/ps] : 5178.81029-164635.21313 -18799.25122 kin. ener. [Kcal/mol] : 0.35609 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-29108.526 E(kin)=1299.800 temperature=50.185 | | Etotal =-30408.326 grad(E)=13.819 E(BOND)=1503.604 E(ANGL)=785.512 | | E(DIHE)=3907.978 E(IMPR)=207.105 E(VDW )=2569.990 E(ELEC)=-39453.884 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=61.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29816.438 E(kin)=1324.419 temperature=51.136 | | Etotal =-31140.857 grad(E)=11.276 E(BOND)=1334.866 E(ANGL)=643.217 | | E(DIHE)=3907.268 E(IMPR)=170.630 E(VDW )=2660.971 E(ELEC)=-39922.001 | | E(HARM)=0.000 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=55.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29557.872 E(kin)=1381.192 temperature=53.328 | | Etotal =-30939.064 grad(E)=11.805 E(BOND)=1362.320 E(ANGL)=665.887 | | E(DIHE)=3905.310 E(IMPR)=181.896 E(VDW )=2582.120 E(ELEC)=-39705.361 | | E(HARM)=0.000 E(CDIH)=9.388 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 50 steps ----------------------- | E(kin)+E(total)=216.465 E(kin)=49.525 temperature=1.912 | | Etotal =178.423 grad(E)=0.530 E(BOND)=29.772 E(ANGL)=29.397 | | E(DIHE)=3.504 E(IMPR)=5.222 E(VDW )=37.212 E(ELEC)=153.768 | | E(HARM)=0.000 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=2.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1171751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29892.345 E(kin)=1307.239 temperature=50.472 | | Etotal =-31199.584 grad(E)=11.005 E(BOND)=1361.265 E(ANGL)=617.634 | | E(DIHE)=3900.566 E(IMPR)=172.403 E(VDW )=2798.946 E(ELEC)=-40116.572 | | E(HARM)=0.000 E(CDIH)=10.402 E(NCS )=0.000 E(NOE )=55.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29862.574 E(kin)=1303.596 temperature=50.332 | | Etotal =-31166.170 grad(E)=11.192 E(BOND)=1338.675 E(ANGL)=625.459 | | E(DIHE)=3908.128 E(IMPR)=170.626 E(VDW )=2746.033 E(ELEC)=-40019.962 | | E(HARM)=0.000 E(CDIH)=8.769 E(NCS )=0.000 E(NOE )=56.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.895 E(kin)=17.260 temperature=0.666 | | Etotal =25.058 grad(E)=0.209 E(BOND)=19.837 E(ANGL)=10.756 | | E(DIHE)=4.405 E(IMPR)=3.224 E(VDW )=42.031 E(ELEC)=62.357 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=2.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29710.223 E(kin)=1342.394 temperature=51.830 | | Etotal =-31052.617 grad(E)=11.499 E(BOND)=1350.498 E(ANGL)=645.673 | | E(DIHE)=3906.719 E(IMPR)=176.261 E(VDW )=2664.077 E(ELEC)=-39862.661 | | E(HARM)=0.000 E(CDIH)=9.078 E(NCS )=0.000 E(NOE )=57.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=216.467 E(kin)=53.671 temperature=2.072 | | Etotal =170.663 grad(E)=0.506 E(BOND)=27.924 E(ANGL)=29.976 | | E(DIHE)=4.222 E(IMPR)=7.112 E(VDW )=91.064 E(ELEC)=196.240 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=2.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29890.434 E(kin)=1320.625 temperature=50.989 | | Etotal =-31211.058 grad(E)=10.902 E(BOND)=1351.291 E(ANGL)=616.264 | | E(DIHE)=3900.554 E(IMPR)=180.225 E(VDW )=2834.464 E(ELEC)=-40162.505 | | E(HARM)=0.000 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=59.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29894.806 E(kin)=1295.110 temperature=50.004 | | Etotal =-31189.915 grad(E)=11.119 E(BOND)=1340.216 E(ANGL)=630.098 | | E(DIHE)=3902.870 E(IMPR)=171.641 E(VDW )=2825.830 E(ELEC)=-40129.170 | | E(HARM)=0.000 E(CDIH)=10.067 E(NCS )=0.000 E(NOE )=58.532 | | 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)=7.125 E(kin)=12.430 temperature=0.480 | | Etotal =13.742 grad(E)=0.124 E(BOND)=18.333 E(ANGL)=7.590 | | E(DIHE)=1.804 E(IMPR)=4.751 E(VDW )=17.311 E(ELEC)=20.886 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29771.751 E(kin)=1326.633 temperature=51.221 | | Etotal =-31098.383 grad(E)=11.372 E(BOND)=1347.071 E(ANGL)=640.481 | | E(DIHE)=3905.436 E(IMPR)=174.721 E(VDW )=2717.994 E(ELEC)=-39951.497 | | E(HARM)=0.000 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=58.003 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.045 E(kin)=49.686 temperature=1.918 | | Etotal =153.848 grad(E)=0.456 E(BOND)=25.600 E(ANGL)=25.926 | | E(DIHE)=4.033 E(IMPR)=6.781 E(VDW )=106.970 E(ELEC)=203.967 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=2.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1175583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29844.523 E(kin)=1283.509 temperature=49.556 | | Etotal =-31128.033 grad(E)=11.408 E(BOND)=1355.333 E(ANGL)=625.896 | | E(DIHE)=3899.268 E(IMPR)=182.996 E(VDW )=2745.401 E(ELEC)=-40002.439 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=56.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29871.658 E(kin)=1288.991 temperature=49.768 | | Etotal =-31160.649 grad(E)=11.171 E(BOND)=1343.420 E(ANGL)=636.339 | | E(DIHE)=3901.041 E(IMPR)=175.875 E(VDW )=2776.725 E(ELEC)=-40057.396 | | E(HARM)=0.000 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=53.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.345 E(kin)=6.378 temperature=0.246 | | Etotal =18.087 grad(E)=0.070 E(BOND)=17.983 E(ANGL)=6.402 | | E(DIHE)=2.325 E(IMPR)=3.836 E(VDW )=33.935 E(ELEC)=52.898 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=2.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29796.727 E(kin)=1317.222 temperature=50.858 | | Etotal =-31113.950 grad(E)=11.322 E(BOND)=1346.158 E(ANGL)=639.446 | | E(DIHE)=3904.338 E(IMPR)=175.009 E(VDW )=2732.677 E(ELEC)=-39977.972 | | E(HARM)=0.000 E(CDIH)=9.537 E(NCS )=0.000 E(NOE )=56.858 | | 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 200 steps ----------------------- | E(kin)+E(total)=176.234 E(kin)=46.124 temperature=1.781 | | Etotal =136.237 grad(E)=0.406 E(BOND)=23.976 E(ANGL)=22.750 | | E(DIHE)=4.144 E(IMPR)=6.198 E(VDW )=97.553 E(ELEC)=184.402 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=3.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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 8689 SELRPN: 1413 atoms have been selected out of 8689 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 8689 SELRPN: 1413 atoms have been selected out of 8689 SELRPN: 1413 atoms have been selected out of 8689 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 SELRPN: 8689 atoms have been selected out of 8689 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 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 SELRPN: 15 atoms have been selected out of 8689 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 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 SELRPN: 6 atoms have been selected out of 8689 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 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 SELRPN: 12 atoms have been selected out of 8689 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 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 SELRPN: 8 atoms have been selected out of 8689 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 161 atoms have been selected out of 8689 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 SELRPN: 173 atoms have been selected out of 8689 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8689 atoms have been selected out of 8689 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= 26067 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 velocity [A/ps] : -0.00559 0.00291 -0.00006 ang. mom. [amu A/ps] : -18391.21126 -73203.28870 -27764.70274 kin. ener. [Kcal/mol] : 0.02059 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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)=-30478.171 E(kin)=649.861 temperature=25.091 | | Etotal =-31128.033 grad(E)=11.408 E(BOND)=1355.333 E(ANGL)=625.896 | | E(DIHE)=3899.268 E(IMPR)=182.996 E(VDW )=2745.401 E(ELEC)=-40002.439 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=56.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-31190.140 E(kin)=677.516 temperature=26.159 | | Etotal =-31867.657 grad(E)=7.892 E(BOND)=1191.035 E(ANGL)=485.985 | | E(DIHE)=3899.481 E(IMPR)=149.196 E(VDW )=2831.850 E(ELEC)=-40489.320 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=56.823 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30933.084 E(kin)=734.270 temperature=28.350 | | Etotal =-31667.354 grad(E)=8.613 E(BOND)=1210.116 E(ANGL)=523.088 | | E(DIHE)=3900.472 E(IMPR)=151.133 E(VDW )=2736.421 E(ELEC)=-40251.310 | | E(HARM)=0.000 E(CDIH)=8.927 E(NCS )=0.000 E(NOE )=53.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=215.266 E(kin)=49.246 temperature=1.901 | | Etotal =175.390 grad(E)=0.715 E(BOND)=29.433 E(ANGL)=26.850 | | E(DIHE)=1.415 E(IMPR)=5.734 E(VDW )=45.381 E(ELEC)=157.359 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=1.366 | | 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 1177198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31268.601 E(kin)=656.005 temperature=25.328 | | Etotal =-31924.606 grad(E)=7.449 E(BOND)=1202.613 E(ANGL)=478.082 | | E(DIHE)=3890.190 E(IMPR)=142.115 E(VDW )=2920.408 E(ELEC)=-40621.465 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=54.958 | | 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)=-31238.475 E(kin)=656.254 temperature=25.338 | | Etotal =-31894.730 grad(E)=7.767 E(BOND)=1185.782 E(ANGL)=491.443 | | E(DIHE)=3897.128 E(IMPR)=141.771 E(VDW )=2900.740 E(ELEC)=-40575.704 | | E(HARM)=0.000 E(CDIH)=8.476 E(NCS )=0.000 E(NOE )=55.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.985 E(kin)=13.335 temperature=0.515 | | Etotal =21.164 grad(E)=0.243 E(BOND)=14.527 E(ANGL)=9.367 | | E(DIHE)=4.080 E(IMPR)=2.624 E(VDW )=29.777 E(ELEC)=42.007 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=0.877 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31085.780 E(kin)=695.262 temperature=26.844 | | Etotal =-31781.042 grad(E)=8.190 E(BOND)=1197.949 E(ANGL)=507.265 | | E(DIHE)=3898.800 E(IMPR)=146.452 E(VDW )=2818.581 E(ELEC)=-40413.507 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=54.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=216.068 E(kin)=53.133 temperature=2.051 | | Etotal =168.907 grad(E)=0.681 E(BOND)=26.205 E(ANGL)=25.587 | | E(DIHE)=3.482 E(IMPR)=6.464 E(VDW )=90.682 E(ELEC)=198.925 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=1.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1177328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31253.865 E(kin)=656.836 temperature=25.360 | | Etotal =-31910.701 grad(E)=7.614 E(BOND)=1186.942 E(ANGL)=490.125 | | E(DIHE)=3897.492 E(IMPR)=139.017 E(VDW )=2841.226 E(ELEC)=-40524.849 | | E(HARM)=0.000 E(CDIH)=8.649 E(NCS )=0.000 E(NOE )=50.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31267.148 E(kin)=645.948 temperature=24.940 | | Etotal =-31913.096 grad(E)=7.687 E(BOND)=1180.754 E(ANGL)=485.913 | | E(DIHE)=3895.942 E(IMPR)=140.443 E(VDW )=2873.779 E(ELEC)=-40551.231 | | E(HARM)=0.000 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=53.405 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.751 E(kin)=9.861 temperature=0.381 | | Etotal =12.619 grad(E)=0.184 E(BOND)=13.685 E(ANGL)=6.858 | | E(DIHE)=3.406 E(IMPR)=2.372 E(VDW )=21.215 E(ELEC)=30.334 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=2.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-31146.236 E(kin)=678.824 temperature=26.209 | | Etotal =-31825.060 grad(E)=8.023 E(BOND)=1192.217 E(ANGL)=500.148 | | E(DIHE)=3897.847 E(IMPR)=144.449 E(VDW )=2836.980 E(ELEC)=-40459.415 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=54.279 | | 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 150 steps ----------------------- | E(kin)+E(total)=196.083 E(kin)=49.547 temperature=1.913 | | Etotal =151.486 grad(E)=0.614 E(BOND)=24.206 E(ANGL)=23.525 | | E(DIHE)=3.710 E(IMPR)=6.145 E(VDW )=79.431 E(ELEC)=175.791 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=1.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1177847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31220.042 E(kin)=627.438 temperature=24.225 | | Etotal =-31847.480 grad(E)=8.084 E(BOND)=1198.913 E(ANGL)=500.221 | | E(DIHE)=3900.211 E(IMPR)=144.181 E(VDW )=2788.954 E(ELEC)=-40444.719 | | E(HARM)=0.000 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=56.462 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-31240.968 E(kin)=643.054 temperature=24.828 | | Etotal =-31884.022 grad(E)=7.764 E(BOND)=1178.684 E(ANGL)=492.921 | | E(DIHE)=3897.207 E(IMPR)=141.748 E(VDW )=2791.452 E(ELEC)=-40447.327 | | E(HARM)=0.000 E(CDIH)=8.674 E(NCS )=0.000 E(NOE )=52.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.533 E(kin)=6.954 temperature=0.269 | | Etotal =13.259 grad(E)=0.128 E(BOND)=12.055 E(ANGL)=5.599 | | E(DIHE)=2.568 E(IMPR)=2.136 E(VDW )=24.556 E(ELEC)=33.826 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.609 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-31169.919 E(kin)=669.882 temperature=25.864 | | Etotal =-31839.800 grad(E)=7.958 E(BOND)=1188.834 E(ANGL)=498.341 | | E(DIHE)=3897.687 E(IMPR)=143.774 E(VDW )=2825.598 E(ELEC)=-40456.393 | | E(HARM)=0.000 E(CDIH)=8.494 E(NCS )=0.000 E(NOE )=53.864 | | 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 200 steps ----------------------- | E(kin)+E(total)=174.762 E(kin)=45.751 temperature=1.766 | | Etotal =133.816 grad(E)=0.547 E(BOND)=22.586 E(ANGL)=20.802 | | E(DIHE)=3.471 E(IMPR)=5.552 E(VDW )=72.604 E(ELEC)=153.266 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=1.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.27865 -5.16260 -9.38898 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= 26067 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-31847.480 grad(E)=8.084 E(BOND)=1198.913 E(ANGL)=500.221 | | E(DIHE)=3900.211 E(IMPR)=144.181 E(VDW )=2788.954 E(ELEC)=-40444.719 | | E(HARM)=0.000 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=56.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-31855.483 grad(E)=7.922 E(BOND)=1195.055 E(ANGL)=496.819 | | E(DIHE)=3900.170 E(IMPR)=143.489 E(VDW )=2788.854 E(ELEC)=-40444.585 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=56.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-31920.199 grad(E)=6.518 E(BOND)=1163.142 E(ANGL)=469.608 | | E(DIHE)=3899.833 E(IMPR)=138.234 E(VDW )=2788.005 E(ELEC)=-40443.382 | | E(HARM)=0.000 E(CDIH)=8.010 E(NCS )=0.000 E(NOE )=56.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-32048.743 grad(E)=4.303 E(BOND)=1082.724 E(ANGL)=422.778 | | E(DIHE)=3899.029 E(IMPR)=135.862 E(VDW )=2785.379 E(ELEC)=-40438.049 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=55.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-32090.574 grad(E)=5.698 E(BOND)=1047.245 E(ANGL)=410.283 | | E(DIHE)=3897.918 E(IMPR)=145.834 E(VDW )=2781.722 E(ELEC)=-40436.911 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=55.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-32093.769 grad(E)=4.408 E(BOND)=1052.288 E(ANGL)=412.208 | | E(DIHE)=3898.115 E(IMPR)=134.982 E(VDW )=2782.439 E(ELEC)=-40437.152 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=55.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-32143.146 grad(E)=2.575 E(BOND)=1033.122 E(ANGL)=398.684 | | E(DIHE)=3897.270 E(IMPR)=125.042 E(VDW )=2777.996 E(ELEC)=-40438.543 | | E(HARM)=0.000 E(CDIH)=8.157 E(NCS )=0.000 E(NOE )=55.125 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-32143.609 grad(E)=2.810 E(BOND)=1032.949 E(ANGL)=398.097 | | E(DIHE)=3897.197 E(IMPR)=125.982 E(VDW )=2777.565 E(ELEC)=-40438.692 | | E(HARM)=0.000 E(CDIH)=8.217 E(NCS )=0.000 E(NOE )=55.078 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-32165.072 grad(E)=2.400 E(BOND)=1027.606 E(ANGL)=393.566 | | E(DIHE)=3896.936 E(IMPR)=122.098 E(VDW )=2774.542 E(ELEC)=-40442.533 | | E(HARM)=0.000 E(CDIH)=7.915 E(NCS )=0.000 E(NOE )=54.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-32165.150 grad(E)=2.547 E(BOND)=1027.491 E(ANGL)=393.436 | | E(DIHE)=3896.931 E(IMPR)=122.730 E(VDW )=2774.358 E(ELEC)=-40442.779 | | E(HARM)=0.000 E(CDIH)=7.903 E(NCS )=0.000 E(NOE )=54.782 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-32185.399 grad(E)=2.683 E(BOND)=1022.356 E(ANGL)=389.021 | | E(DIHE)=3896.768 E(IMPR)=122.775 E(VDW )=2770.650 E(ELEC)=-40449.059 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=54.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-32185.829 grad(E)=3.106 E(BOND)=1022.138 E(ANGL)=388.634 | | E(DIHE)=3896.750 E(IMPR)=124.695 E(VDW )=2770.058 E(ELEC)=-40450.116 | | E(HARM)=0.000 E(CDIH)=7.612 E(NCS )=0.000 E(NOE )=54.399 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-32210.768 grad(E)=2.107 E(BOND)=1021.231 E(ANGL)=385.043 | | E(DIHE)=3896.649 E(IMPR)=119.143 E(VDW )=2765.169 E(ELEC)=-40459.461 | | E(HARM)=0.000 E(CDIH)=7.446 E(NCS )=0.000 E(NOE )=54.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-32211.874 grad(E)=2.528 E(BOND)=1022.401 E(ANGL)=384.967 | | E(DIHE)=3896.661 E(IMPR)=120.631 E(VDW )=2764.005 E(ELEC)=-40461.875 | | E(HARM)=0.000 E(CDIH)=7.415 E(NCS )=0.000 E(NOE )=53.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-32228.842 grad(E)=2.581 E(BOND)=1022.237 E(ANGL)=381.223 | | E(DIHE)=3896.808 E(IMPR)=122.062 E(VDW )=2759.209 E(ELEC)=-40471.604 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=53.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-32228.847 grad(E)=2.538 E(BOND)=1022.187 E(ANGL)=381.252 | | E(DIHE)=3896.805 E(IMPR)=121.847 E(VDW )=2759.284 E(ELEC)=-40471.443 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=53.631 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-32251.099 grad(E)=1.849 E(BOND)=1023.089 E(ANGL)=376.971 | | E(DIHE)=3897.198 E(IMPR)=118.873 E(VDW )=2754.493 E(ELEC)=-40482.980 | | E(HARM)=0.000 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=53.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-32253.481 grad(E)=2.426 E(BOND)=1025.885 E(ANGL)=376.457 | | E(DIHE)=3897.430 E(IMPR)=120.995 E(VDW )=2752.558 E(ELEC)=-40488.146 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=53.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-32281.281 grad(E)=1.909 E(BOND)=1026.441 E(ANGL)=373.041 | | E(DIHE)=3896.709 E(IMPR)=120.955 E(VDW )=2748.433 E(ELEC)=-40507.381 | | E(HARM)=0.000 E(CDIH)=7.753 E(NCS )=0.000 E(NOE )=52.767 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-32282.912 grad(E)=2.382 E(BOND)=1028.815 E(ANGL)=373.700 | | E(DIHE)=3896.540 E(IMPR)=123.449 E(VDW )=2747.451 E(ELEC)=-40513.264 | | E(HARM)=0.000 E(CDIH)=7.752 E(NCS )=0.000 E(NOE )=52.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-32294.212 grad(E)=4.316 E(BOND)=1035.512 E(ANGL)=374.892 | | E(DIHE)=3896.811 E(IMPR)=133.905 E(VDW )=2744.242 E(ELEC)=-40538.906 | | E(HARM)=0.000 E(CDIH)=7.324 E(NCS )=0.000 E(NOE )=52.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-32300.640 grad(E)=2.540 E(BOND)=1030.420 E(ANGL)=373.281 | | E(DIHE)=3896.671 E(IMPR)=123.490 E(VDW )=2745.141 E(ELEC)=-40529.315 | | E(HARM)=0.000 E(CDIH)=7.439 E(NCS )=0.000 E(NOE )=52.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-32314.250 grad(E)=2.276 E(BOND)=1035.297 E(ANGL)=373.080 | | E(DIHE)=3897.214 E(IMPR)=122.019 E(VDW )=2743.531 E(ELEC)=-40544.632 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=51.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-32315.026 grad(E)=1.784 E(BOND)=1033.508 E(ANGL)=372.680 | | E(DIHE)=3897.099 E(IMPR)=120.407 E(VDW )=2743.747 E(ELEC)=-40541.758 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=51.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-32324.533 grad(E)=1.284 E(BOND)=1032.864 E(ANGL)=371.523 | | E(DIHE)=3896.818 E(IMPR)=118.622 E(VDW )=2743.431 E(ELEC)=-40546.970 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=51.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-32325.774 grad(E)=1.713 E(BOND)=1033.474 E(ANGL)=371.486 | | E(DIHE)=3896.691 E(IMPR)=119.710 E(VDW )=2743.351 E(ELEC)=-40549.643 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=51.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-32336.384 grad(E)=1.937 E(BOND)=1031.246 E(ANGL)=370.899 | | E(DIHE)=3896.380 E(IMPR)=119.868 E(VDW )=2743.295 E(ELEC)=-40556.919 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=51.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-32336.437 grad(E)=2.079 E(BOND)=1031.233 E(ANGL)=370.953 | | E(DIHE)=3896.360 E(IMPR)=120.347 E(VDW )=2743.310 E(ELEC)=-40557.465 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=51.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-32349.434 grad(E)=1.559 E(BOND)=1028.503 E(ANGL)=371.618 | | E(DIHE)=3895.972 E(IMPR)=118.313 E(VDW )=2743.660 E(ELEC)=-40565.955 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=51.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-32350.089 grad(E)=1.909 E(BOND)=1028.435 E(ANGL)=372.321 | | E(DIHE)=3895.879 E(IMPR)=119.367 E(VDW )=2743.863 E(ELEC)=-40568.328 | | E(HARM)=0.000 E(CDIH)=7.203 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-32359.062 grad(E)=2.413 E(BOND)=1025.345 E(ANGL)=373.195 | | E(DIHE)=3895.255 E(IMPR)=121.485 E(VDW )=2745.179 E(ELEC)=-40577.759 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=50.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-32359.520 grad(E)=1.947 E(BOND)=1025.458 E(ANGL)=372.795 | | E(DIHE)=3895.360 E(IMPR)=119.793 E(VDW )=2744.888 E(ELEC)=-40576.059 | | E(HARM)=0.000 E(CDIH)=7.276 E(NCS )=0.000 E(NOE )=50.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-32367.465 grad(E)=1.547 E(BOND)=1024.517 E(ANGL)=373.061 | | E(DIHE)=3894.976 E(IMPR)=118.831 E(VDW )=2746.185 E(ELEC)=-40583.308 | | E(HARM)=0.000 E(CDIH)=7.481 E(NCS )=0.000 E(NOE )=50.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-32367.667 grad(E)=1.310 E(BOND)=1024.309 E(ANGL)=372.858 | | E(DIHE)=3895.023 E(IMPR)=118.228 E(VDW )=2745.978 E(ELEC)=-40582.324 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=50.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-32373.504 grad(E)=0.962 E(BOND)=1023.042 E(ANGL)=371.813 | | E(DIHE)=3894.981 E(IMPR)=117.112 E(VDW )=2746.245 E(ELEC)=-40584.808 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=50.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-32376.517 grad(E)=1.404 E(BOND)=1022.930 E(ANGL)=371.453 | | E(DIHE)=3894.964 E(IMPR)=117.656 E(VDW )=2746.761 E(ELEC)=-40588.273 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=50.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-32385.718 grad(E)=1.785 E(BOND)=1022.993 E(ANGL)=370.405 | | E(DIHE)=3894.609 E(IMPR)=118.485 E(VDW )=2748.039 E(ELEC)=-40598.032 | | E(HARM)=0.000 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=50.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-32385.733 grad(E)=1.857 E(BOND)=1023.082 E(ANGL)=370.424 | | E(DIHE)=3894.597 E(IMPR)=118.714 E(VDW )=2748.103 E(ELEC)=-40598.430 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=50.818 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-32393.379 grad(E)=1.788 E(BOND)=1025.890 E(ANGL)=370.530 | | E(DIHE)=3894.544 E(IMPR)=118.690 E(VDW )=2750.149 E(ELEC)=-40611.139 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=50.967 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-32393.608 grad(E)=1.504 E(BOND)=1025.211 E(ANGL)=370.343 | | E(DIHE)=3894.545 E(IMPR)=117.856 E(VDW )=2749.813 E(ELEC)=-40609.296 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=50.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-32400.890 grad(E)=1.111 E(BOND)=1026.059 E(ANGL)=369.508 | | E(DIHE)=3894.766 E(IMPR)=117.040 E(VDW )=2751.286 E(ELEC)=-40617.745 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=51.041 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-32402.340 grad(E)=1.563 E(BOND)=1027.620 E(ANGL)=369.530 | | E(DIHE)=3894.954 E(IMPR)=118.245 E(VDW )=2752.420 E(ELEC)=-40623.539 | | E(HARM)=0.000 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=51.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-32408.676 grad(E)=1.994 E(BOND)=1029.899 E(ANGL)=369.186 | | E(DIHE)=3894.564 E(IMPR)=119.686 E(VDW )=2755.426 E(ELEC)=-40636.250 | | E(HARM)=0.000 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=51.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-32409.191 grad(E)=1.529 E(BOND)=1029.008 E(ANGL)=369.030 | | E(DIHE)=3894.641 E(IMPR)=118.204 E(VDW )=2754.726 E(ELEC)=-40633.522 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=51.262 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-32415.755 grad(E)=1.423 E(BOND)=1029.232 E(ANGL)=368.413 | | E(DIHE)=3893.911 E(IMPR)=118.194 E(VDW )=2757.115 E(ELEC)=-40641.314 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=51.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-32415.755 grad(E)=1.426 E(BOND)=1029.237 E(ANGL)=368.413 | | E(DIHE)=3893.909 E(IMPR)=118.204 E(VDW )=2757.121 E(ELEC)=-40641.333 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=51.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-32421.049 grad(E)=1.539 E(BOND)=1029.437 E(ANGL)=368.075 | | E(DIHE)=3893.366 E(IMPR)=118.354 E(VDW )=2759.359 E(ELEC)=-40648.304 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=51.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-32421.078 grad(E)=1.429 E(BOND)=1029.340 E(ANGL)=368.052 | | E(DIHE)=3893.402 E(IMPR)=118.094 E(VDW )=2759.195 E(ELEC)=-40647.825 | | E(HARM)=0.000 E(CDIH)=7.252 E(NCS )=0.000 E(NOE )=51.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-32426.270 grad(E)=1.186 E(BOND)=1030.019 E(ANGL)=367.980 | | E(DIHE)=3893.275 E(IMPR)=117.600 E(VDW )=2761.518 E(ELEC)=-40655.382 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=51.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-32426.273 grad(E)=1.157 E(BOND)=1029.975 E(ANGL)=367.965 | | E(DIHE)=3893.278 E(IMPR)=117.534 E(VDW )=2761.459 E(ELEC)=-40655.202 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=51.438 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-32431.273 grad(E)=0.846 E(BOND)=1029.721 E(ANGL)=367.685 | | E(DIHE)=3893.459 E(IMPR)=116.629 E(VDW )=2763.115 E(ELEC)=-40660.667 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=51.452 | | 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= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-32432.684 grad(E)=1.222 E(BOND)=1030.428 E(ANGL)=368.084 | | E(DIHE)=3893.645 E(IMPR)=117.067 E(VDW )=2764.679 E(ELEC)=-40665.487 | | E(HARM)=0.000 E(CDIH)=7.430 E(NCS )=0.000 E(NOE )=51.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-32437.353 grad(E)=1.843 E(BOND)=1029.096 E(ANGL)=367.706 | | E(DIHE)=3893.142 E(IMPR)=119.035 E(VDW )=2768.368 E(ELEC)=-40673.486 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=51.540 | | 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= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-32437.725 grad(E)=1.425 E(BOND)=1029.089 E(ANGL)=367.599 | | E(DIHE)=3893.243 E(IMPR)=117.781 E(VDW )=2767.543 E(ELEC)=-40671.780 | | E(HARM)=0.000 E(CDIH)=7.278 E(NCS )=0.000 E(NOE )=51.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-32442.666 grad(E)=1.083 E(BOND)=1027.385 E(ANGL)=366.951 | | E(DIHE)=3892.735 E(IMPR)=117.325 E(VDW )=2770.794 E(ELEC)=-40676.583 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=51.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-32442.668 grad(E)=1.061 E(BOND)=1027.394 E(ANGL)=366.948 | | E(DIHE)=3892.745 E(IMPR)=117.280 E(VDW )=2770.727 E(ELEC)=-40676.489 | | E(HARM)=0.000 E(CDIH)=7.161 E(NCS )=0.000 E(NOE )=51.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-32446.470 grad(E)=0.756 E(BOND)=1025.749 E(ANGL)=365.914 | | E(DIHE)=3893.182 E(IMPR)=116.458 E(VDW )=2772.549 E(ELEC)=-40679.073 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=51.538 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-32447.131 grad(E)=1.034 E(BOND)=1025.218 E(ANGL)=365.584 | | E(DIHE)=3893.468 E(IMPR)=116.763 E(VDW )=2773.734 E(ELEC)=-40680.688 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=51.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-32449.906 grad(E)=1.478 E(BOND)=1025.230 E(ANGL)=365.374 | | E(DIHE)=3893.836 E(IMPR)=117.201 E(VDW )=2777.061 E(ELEC)=-40687.339 | | E(HARM)=0.000 E(CDIH)=7.322 E(NCS )=0.000 E(NOE )=51.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-32450.279 grad(E)=1.067 E(BOND)=1025.003 E(ANGL)=365.287 | | E(DIHE)=3893.736 E(IMPR)=116.407 E(VDW )=2776.188 E(ELEC)=-40685.638 | | E(HARM)=0.000 E(CDIH)=7.301 E(NCS )=0.000 E(NOE )=51.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-32453.563 grad(E)=1.026 E(BOND)=1025.926 E(ANGL)=365.662 | | E(DIHE)=3893.718 E(IMPR)=116.168 E(VDW )=2778.884 E(ELEC)=-40692.383 | | E(HARM)=0.000 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=51.314 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-32453.569 grad(E)=1.071 E(BOND)=1025.997 E(ANGL)=365.698 | | E(DIHE)=3893.718 E(IMPR)=116.245 E(VDW )=2779.009 E(ELEC)=-40692.687 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=51.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-32457.078 grad(E)=1.130 E(BOND)=1027.257 E(ANGL)=366.099 | | E(DIHE)=3893.648 E(IMPR)=115.976 E(VDW )=2781.894 E(ELEC)=-40700.113 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=51.146 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-32457.094 grad(E)=1.208 E(BOND)=1027.395 E(ANGL)=366.160 | | E(DIHE)=3893.644 E(IMPR)=116.100 E(VDW )=2782.105 E(ELEC)=-40700.642 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=51.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-32460.836 grad(E)=0.942 E(BOND)=1028.466 E(ANGL)=365.950 | | E(DIHE)=3893.557 E(IMPR)=115.495 E(VDW )=2785.349 E(ELEC)=-40707.633 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=50.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-32460.851 grad(E)=1.000 E(BOND)=1028.583 E(ANGL)=365.967 | | E(DIHE)=3893.553 E(IMPR)=115.600 E(VDW )=2785.570 E(ELEC)=-40708.093 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=50.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-32464.400 grad(E)=0.693 E(BOND)=1028.398 E(ANGL)=364.735 | | E(DIHE)=3893.537 E(IMPR)=115.102 E(VDW )=2788.076 E(ELEC)=-40712.192 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=50.749 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-32464.990 grad(E)=0.933 E(BOND)=1028.817 E(ANGL)=364.323 | | E(DIHE)=3893.542 E(IMPR)=115.390 E(VDW )=2789.647 E(ELEC)=-40714.671 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=50.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-32466.950 grad(E)=1.607 E(BOND)=1030.127 E(ANGL)=364.006 | | E(DIHE)=3893.531 E(IMPR)=116.744 E(VDW )=2793.207 E(ELEC)=-40722.162 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=50.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-32467.464 grad(E)=1.065 E(BOND)=1029.520 E(ANGL)=363.991 | | E(DIHE)=3893.529 E(IMPR)=115.542 E(VDW )=2792.069 E(ELEC)=-40719.820 | | E(HARM)=0.000 E(CDIH)=7.208 E(NCS )=0.000 E(NOE )=50.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-32470.655 grad(E)=0.694 E(BOND)=1030.718 E(ANGL)=364.334 | | E(DIHE)=3893.489 E(IMPR)=114.795 E(VDW )=2794.435 E(ELEC)=-40725.812 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=50.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-32470.948 grad(E)=0.875 E(BOND)=1031.512 E(ANGL)=364.660 | | E(DIHE)=3893.481 E(IMPR)=114.944 E(VDW )=2795.431 E(ELEC)=-40728.250 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=50.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-32474.038 grad(E)=0.718 E(BOND)=1031.619 E(ANGL)=364.958 | | E(DIHE)=3893.433 E(IMPR)=114.391 E(VDW )=2797.804 E(ELEC)=-40733.480 | | E(HARM)=0.000 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=50.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-32474.373 grad(E)=0.965 E(BOND)=1031.974 E(ANGL)=365.287 | | E(DIHE)=3893.423 E(IMPR)=114.647 E(VDW )=2798.917 E(ELEC)=-40735.852 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=50.133 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-32476.447 grad(E)=1.321 E(BOND)=1031.439 E(ANGL)=365.107 | | E(DIHE)=3893.704 E(IMPR)=114.793 E(VDW )=2802.680 E(ELEC)=-40741.433 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=49.967 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-32476.829 grad(E)=0.908 E(BOND)=1031.405 E(ANGL)=365.035 | | E(DIHE)=3893.620 E(IMPR)=114.129 E(VDW )=2801.593 E(ELEC)=-40739.859 | | E(HARM)=0.000 E(CDIH)=7.234 E(NCS )=0.000 E(NOE )=50.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-32479.441 grad(E)=0.786 E(BOND)=1030.168 E(ANGL)=364.093 | | E(DIHE)=3893.861 E(IMPR)=113.740 E(VDW )=2804.085 E(ELEC)=-40742.489 | | E(HARM)=0.000 E(CDIH)=7.199 E(NCS )=0.000 E(NOE )=49.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-32479.550 grad(E)=0.956 E(BOND)=1029.982 E(ANGL)=363.942 | | E(DIHE)=3893.927 E(IMPR)=113.950 E(VDW )=2804.722 E(ELEC)=-40743.143 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=49.876 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-32481.601 grad(E)=1.189 E(BOND)=1029.317 E(ANGL)=363.223 | | E(DIHE)=3894.048 E(IMPR)=114.230 E(VDW )=2807.997 E(ELEC)=-40747.249 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=49.748 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-32481.733 grad(E)=0.936 E(BOND)=1029.353 E(ANGL)=363.302 | | E(DIHE)=3894.022 E(IMPR)=113.816 E(VDW )=2807.339 E(ELEC)=-40746.440 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=49.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-32484.249 grad(E)=0.641 E(BOND)=1029.451 E(ANGL)=363.106 | | E(DIHE)=3894.012 E(IMPR)=113.503 E(VDW )=2809.842 E(ELEC)=-40750.914 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=49.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-32484.355 grad(E)=0.767 E(BOND)=1029.604 E(ANGL)=363.140 | | E(DIHE)=3894.017 E(IMPR)=113.713 E(VDW )=2810.488 E(ELEC)=-40752.041 | | E(HARM)=0.000 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=49.667 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-32486.704 grad(E)=0.591 E(BOND)=1029.801 E(ANGL)=363.205 | | E(DIHE)=3894.097 E(IMPR)=113.436 E(VDW )=2812.600 E(ELEC)=-40756.624 | | E(HARM)=0.000 E(CDIH)=7.147 E(NCS )=0.000 E(NOE )=49.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-32487.001 grad(E)=0.801 E(BOND)=1030.173 E(ANGL)=363.420 | | E(DIHE)=3894.148 E(IMPR)=113.672 E(VDW )=2813.688 E(ELEC)=-40758.926 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=49.618 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-32488.394 grad(E)=1.374 E(BOND)=1030.429 E(ANGL)=363.353 | | E(DIHE)=3894.340 E(IMPR)=114.630 E(VDW )=2817.030 E(ELEC)=-40765.013 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=49.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-32488.797 grad(E)=0.897 E(BOND)=1030.207 E(ANGL)=363.284 | | E(DIHE)=3894.274 E(IMPR)=113.733 E(VDW )=2815.939 E(ELEC)=-40763.061 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=49.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-32491.118 grad(E)=0.602 E(BOND)=1030.181 E(ANGL)=362.886 | | E(DIHE)=3894.382 E(IMPR)=113.202 E(VDW )=2818.336 E(ELEC)=-40766.944 | | E(HARM)=0.000 E(CDIH)=7.149 E(NCS )=0.000 E(NOE )=49.690 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-32491.336 grad(E)=0.765 E(BOND)=1030.379 E(ANGL)=362.855 | | E(DIHE)=3894.436 E(IMPR)=113.333 E(VDW )=2819.350 E(ELEC)=-40768.548 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=49.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-32493.709 grad(E)=0.650 E(BOND)=1030.750 E(ANGL)=362.378 | | E(DIHE)=3894.137 E(IMPR)=113.417 E(VDW )=2822.072 E(ELEC)=-40773.499 | | E(HARM)=0.000 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=49.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-32493.918 grad(E)=0.854 E(BOND)=1031.096 E(ANGL)=362.314 | | E(DIHE)=3894.026 E(IMPR)=113.809 E(VDW )=2823.177 E(ELEC)=-40775.462 | | E(HARM)=0.000 E(CDIH)=7.284 E(NCS )=0.000 E(NOE )=49.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-32495.546 grad(E)=1.075 E(BOND)=1032.563 E(ANGL)=362.774 | | E(DIHE)=3894.012 E(IMPR)=114.033 E(VDW )=2827.212 E(ELEC)=-40783.593 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=49.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-32495.804 grad(E)=0.750 E(BOND)=1032.039 E(ANGL)=362.563 | | E(DIHE)=3894.011 E(IMPR)=113.518 E(VDW )=2826.107 E(ELEC)=-40781.402 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=49.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-32497.728 grad(E)=0.588 E(BOND)=1032.462 E(ANGL)=362.958 | | E(DIHE)=3894.106 E(IMPR)=113.114 E(VDW )=2828.381 E(ELEC)=-40786.146 | | E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=50.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-32497.946 grad(E)=0.790 E(BOND)=1032.866 E(ANGL)=363.260 | | E(DIHE)=3894.156 E(IMPR)=113.248 E(VDW )=2829.469 E(ELEC)=-40788.375 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=50.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-32498.999 grad(E)=1.295 E(BOND)=1033.214 E(ANGL)=363.384 | | E(DIHE)=3894.029 E(IMPR)=114.137 E(VDW )=2832.839 E(ELEC)=-40794.041 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=50.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-32499.367 grad(E)=0.818 E(BOND)=1032.987 E(ANGL)=363.276 | | E(DIHE)=3894.069 E(IMPR)=113.314 E(VDW )=2831.690 E(ELEC)=-40792.134 | | E(HARM)=0.000 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=50.199 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-32501.284 grad(E)=0.555 E(BOND)=1032.633 E(ANGL)=362.728 | | E(DIHE)=3893.888 E(IMPR)=113.247 E(VDW )=2833.854 E(ELEC)=-40795.083 | | E(HARM)=0.000 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=50.326 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-32501.551 grad(E)=0.729 E(BOND)=1032.647 E(ANGL)=362.577 | | E(DIHE)=3893.798 E(IMPR)=113.584 E(VDW )=2835.038 E(ELEC)=-40796.662 | | E(HARM)=0.000 E(CDIH)=7.073 E(NCS )=0.000 E(NOE )=50.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-32503.703 grad(E)=0.617 E(BOND)=1032.355 E(ANGL)=361.935 | | E(DIHE)=3893.639 E(IMPR)=113.477 E(VDW )=2837.614 E(ELEC)=-40800.387 | | E(HARM)=0.000 E(CDIH)=7.121 E(NCS )=0.000 E(NOE )=50.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-32503.830 grad(E)=0.776 E(BOND)=1032.403 E(ANGL)=361.827 | | E(DIHE)=3893.596 E(IMPR)=113.722 E(VDW )=2838.427 E(ELEC)=-40801.534 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=50.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-32505.341 grad(E)=1.110 E(BOND)=1032.674 E(ANGL)=361.954 | | E(DIHE)=3893.548 E(IMPR)=113.878 E(VDW )=2842.032 E(ELEC)=-40807.408 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=50.740 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-32505.535 grad(E)=0.808 E(BOND)=1032.493 E(ANGL)=361.845 | | E(DIHE)=3893.557 E(IMPR)=113.478 E(VDW )=2841.110 E(ELEC)=-40805.932 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=50.701 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-32507.384 grad(E)=0.621 E(BOND)=1032.686 E(ANGL)=362.258 | | E(DIHE)=3893.542 E(IMPR)=113.053 E(VDW )=2843.774 E(ELEC)=-40810.686 | | E(HARM)=0.000 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=50.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-32507.397 grad(E)=0.674 E(BOND)=1032.739 E(ANGL)=362.321 | | E(DIHE)=3893.541 E(IMPR)=113.103 E(VDW )=2844.024 E(ELEC)=-40811.123 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=50.775 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-32509.081 grad(E)=0.530 E(BOND)=1032.359 E(ANGL)=362.326 | | E(DIHE)=3893.389 E(IMPR)=113.109 E(VDW )=2845.939 E(ELEC)=-40814.095 | | E(HARM)=0.000 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=50.759 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-32509.261 grad(E)=0.705 E(BOND)=1032.363 E(ANGL)=362.434 | | E(DIHE)=3893.325 E(IMPR)=113.378 E(VDW )=2846.819 E(ELEC)=-40815.433 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=50.753 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-32510.388 grad(E)=0.982 E(BOND)=1032.000 E(ANGL)=362.326 | | E(DIHE)=3893.112 E(IMPR)=114.069 E(VDW )=2849.566 E(ELEC)=-40819.143 | | E(HARM)=0.000 E(CDIH)=7.036 E(NCS )=0.000 E(NOE )=50.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-32510.598 grad(E)=0.674 E(BOND)=1032.012 E(ANGL)=362.295 | | E(DIHE)=3893.170 E(IMPR)=113.513 E(VDW )=2848.777 E(ELEC)=-40818.094 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=50.676 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-32512.224 grad(E)=0.516 E(BOND)=1031.840 E(ANGL)=362.029 | | E(DIHE)=3893.069 E(IMPR)=113.398 E(VDW )=2850.669 E(ELEC)=-40820.853 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=50.561 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-32512.423 grad(E)=0.695 E(BOND)=1031.942 E(ANGL)=362.012 | | E(DIHE)=3893.024 E(IMPR)=113.607 E(VDW )=2851.618 E(ELEC)=-40822.211 | | E(HARM)=0.000 E(CDIH)=7.079 E(NCS )=0.000 E(NOE )=50.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-32513.463 grad(E)=1.155 E(BOND)=1033.107 E(ANGL)=361.828 | | E(DIHE)=3893.014 E(IMPR)=114.533 E(VDW )=2854.771 E(ELEC)=-40828.118 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=50.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-32513.699 grad(E)=0.781 E(BOND)=1032.665 E(ANGL)=361.827 | | E(DIHE)=3893.014 E(IMPR)=113.870 E(VDW )=2853.813 E(ELEC)=-40826.344 | | E(HARM)=0.000 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=50.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-32515.288 grad(E)=0.534 E(BOND)=1033.883 E(ANGL)=361.839 | | E(DIHE)=3893.044 E(IMPR)=113.821 E(VDW )=2856.089 E(ELEC)=-40831.264 | | E(HARM)=0.000 E(CDIH)=7.036 E(NCS )=0.000 E(NOE )=50.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-32515.389 grad(E)=0.660 E(BOND)=1034.383 E(ANGL)=361.913 | | E(DIHE)=3893.057 E(IMPR)=114.023 E(VDW )=2856.837 E(ELEC)=-40832.858 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=50.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-32516.918 grad(E)=0.550 E(BOND)=1035.350 E(ANGL)=362.047 | | E(DIHE)=3893.001 E(IMPR)=113.855 E(VDW )=2858.988 E(ELEC)=-40837.259 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=50.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-32517.038 grad(E)=0.713 E(BOND)=1035.816 E(ANGL)=362.163 | | E(DIHE)=3892.984 E(IMPR)=114.041 E(VDW )=2859.793 E(ELEC)=-40838.883 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=50.083 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-32518.169 grad(E)=0.943 E(BOND)=1036.423 E(ANGL)=362.224 | | E(DIHE)=3892.785 E(IMPR)=114.392 E(VDW )=2862.857 E(ELEC)=-40843.713 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=49.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-32518.292 grad(E)=0.698 E(BOND)=1036.207 E(ANGL)=362.159 | | E(DIHE)=3892.831 E(IMPR)=114.050 E(VDW )=2862.117 E(ELEC)=-40842.561 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=49.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-32519.793 grad(E)=0.476 E(BOND)=1036.067 E(ANGL)=362.062 | | E(DIHE)=3892.749 E(IMPR)=113.655 E(VDW )=2864.495 E(ELEC)=-40845.610 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=49.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-32519.885 grad(E)=0.587 E(BOND)=1036.129 E(ANGL)=362.097 | | E(DIHE)=3892.727 E(IMPR)=113.721 E(VDW )=2865.255 E(ELEC)=-40846.571 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=49.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-32521.364 grad(E)=0.498 E(BOND)=1036.090 E(ANGL)=362.123 | | E(DIHE)=3892.858 E(IMPR)=113.457 E(VDW )=2867.578 E(ELEC)=-40850.108 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=49.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-32521.533 grad(E)=0.677 E(BOND)=1036.237 E(ANGL)=362.241 | | E(DIHE)=3892.925 E(IMPR)=113.555 E(VDW )=2868.683 E(ELEC)=-40851.766 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=49.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-32522.772 grad(E)=0.852 E(BOND)=1036.656 E(ANGL)=362.725 | | E(DIHE)=3892.863 E(IMPR)=113.702 E(VDW )=2872.184 E(ELEC)=-40857.417 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=49.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-32522.853 grad(E)=0.670 E(BOND)=1036.515 E(ANGL)=362.589 | | E(DIHE)=3892.874 E(IMPR)=113.457 E(VDW )=2871.483 E(ELEC)=-40856.299 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=49.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-32524.499 grad(E)=0.501 E(BOND)=1036.308 E(ANGL)=362.692 | | E(DIHE)=3892.726 E(IMPR)=113.223 E(VDW )=2874.253 E(ELEC)=-40860.265 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=49.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-32524.631 grad(E)=0.640 E(BOND)=1036.387 E(ANGL)=362.827 | | E(DIHE)=3892.675 E(IMPR)=113.334 E(VDW )=2875.302 E(ELEC)=-40861.744 | | E(HARM)=0.000 E(CDIH)=6.776 E(NCS )=0.000 E(NOE )=49.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-32525.462 grad(E)=1.098 E(BOND)=1035.279 E(ANGL)=362.424 | | E(DIHE)=3892.568 E(IMPR)=113.872 E(VDW )=2878.877 E(ELEC)=-40865.134 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=49.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-32525.723 grad(E)=0.707 E(BOND)=1035.555 E(ANGL)=362.495 | | E(DIHE)=3892.600 E(IMPR)=113.330 E(VDW )=2877.695 E(ELEC)=-40864.026 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=49.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-32526.951 grad(E)=0.503 E(BOND)=1034.592 E(ANGL)=362.074 | | E(DIHE)=3892.619 E(IMPR)=113.054 E(VDW )=2880.128 E(ELEC)=-40866.076 | | E(HARM)=0.000 E(CDIH)=6.802 E(NCS )=0.000 E(NOE )=49.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-32526.971 grad(E)=0.566 E(BOND)=1034.493 E(ANGL)=362.040 | | E(DIHE)=3892.623 E(IMPR)=113.098 E(VDW )=2880.480 E(ELEC)=-40866.368 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=49.858 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-32528.061 grad(E)=0.450 E(BOND)=1034.305 E(ANGL)=361.998 | | E(DIHE)=3892.626 E(IMPR)=112.980 E(VDW )=2882.189 E(ELEC)=-40868.832 | | E(HARM)=0.000 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=49.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-32528.227 grad(E)=0.629 E(BOND)=1034.313 E(ANGL)=362.048 | | E(DIHE)=3892.633 E(IMPR)=113.159 E(VDW )=2883.173 E(ELEC)=-40870.234 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=49.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-32529.155 grad(E)=0.818 E(BOND)=1034.959 E(ANGL)=362.457 | | E(DIHE)=3892.459 E(IMPR)=113.547 E(VDW )=2885.671 E(ELEC)=-40875.031 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=49.985 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-32529.223 grad(E)=0.636 E(BOND)=1034.779 E(ANGL)=362.340 | | E(DIHE)=3892.493 E(IMPR)=113.295 E(VDW )=2885.150 E(ELEC)=-40874.041 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=49.969 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-32530.478 grad(E)=0.455 E(BOND)=1035.355 E(ANGL)=362.624 | | E(DIHE)=3892.293 E(IMPR)=113.192 E(VDW )=2886.987 E(ELEC)=-40877.824 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=50.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-32530.569 grad(E)=0.572 E(BOND)=1035.647 E(ANGL)=362.781 | | E(DIHE)=3892.227 E(IMPR)=113.338 E(VDW )=2887.638 E(ELEC)=-40879.145 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=50.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-32531.911 grad(E)=0.471 E(BOND)=1035.786 E(ANGL)=362.536 | | E(DIHE)=3892.124 E(IMPR)=113.103 E(VDW )=2889.660 E(ELEC)=-40882.148 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=50.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-32531.990 grad(E)=0.590 E(BOND)=1035.931 E(ANGL)=362.526 | | E(DIHE)=3892.096 E(IMPR)=113.176 E(VDW )=2890.290 E(ELEC)=-40883.069 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=50.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-32532.876 grad(E)=0.854 E(BOND)=1036.445 E(ANGL)=361.739 | | E(DIHE)=3891.973 E(IMPR)=113.510 E(VDW )=2892.951 E(ELEC)=-40886.547 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=50.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-32533.022 grad(E)=0.600 E(BOND)=1036.232 E(ANGL)=361.907 | | E(DIHE)=3892.004 E(IMPR)=113.164 E(VDW )=2892.217 E(ELEC)=-40885.599 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=50.212 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-32534.259 grad(E)=0.471 E(BOND)=1036.808 E(ANGL)=361.311 | | E(DIHE)=3891.927 E(IMPR)=113.147 E(VDW )=2894.144 E(ELEC)=-40888.633 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=50.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-32534.309 grad(E)=0.567 E(BOND)=1037.022 E(ANGL)=361.212 | | E(DIHE)=3891.910 E(IMPR)=113.263 E(VDW )=2894.624 E(ELEC)=-40889.379 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=50.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-32535.130 grad(E)=0.845 E(BOND)=1037.684 E(ANGL)=361.329 | | E(DIHE)=3891.835 E(IMPR)=113.447 E(VDW )=2896.856 E(ELEC)=-40893.432 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=50.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-32535.205 grad(E)=0.644 E(BOND)=1037.490 E(ANGL)=361.272 | | E(DIHE)=3891.851 E(IMPR)=113.234 E(VDW )=2896.353 E(ELEC)=-40892.528 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=50.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-32536.233 grad(E)=0.459 E(BOND)=1037.700 E(ANGL)=361.588 | | E(DIHE)=3891.790 E(IMPR)=112.853 E(VDW )=2898.140 E(ELEC)=-40895.566 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=50.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-32536.257 grad(E)=0.527 E(BOND)=1037.776 E(ANGL)=361.668 | | E(DIHE)=3891.780 E(IMPR)=112.872 E(VDW )=2898.455 E(ELEC)=-40896.095 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=50.363 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-32537.239 grad(E)=0.418 E(BOND)=1037.290 E(ANGL)=361.612 | | E(DIHE)=3891.704 E(IMPR)=112.711 E(VDW )=2899.901 E(ELEC)=-40897.800 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=50.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-32537.420 grad(E)=0.599 E(BOND)=1037.094 E(ANGL)=361.660 | | E(DIHE)=3891.659 E(IMPR)=112.835 E(VDW )=2900.850 E(ELEC)=-40898.905 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=50.421 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-32538.142 grad(E)=0.812 E(BOND)=1036.521 E(ANGL)=361.484 | | E(DIHE)=3891.444 E(IMPR)=113.210 E(VDW )=2903.195 E(ELEC)=-40901.425 | | E(HARM)=0.000 E(CDIH)=6.949 E(NCS )=0.000 E(NOE )=50.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-32538.263 grad(E)=0.565 E(BOND)=1036.625 E(ANGL)=361.492 | | E(DIHE)=3891.502 E(IMPR)=112.892 E(VDW )=2902.545 E(ELEC)=-40900.734 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=50.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-32539.262 grad(E)=0.384 E(BOND)=1036.384 E(ANGL)=361.226 | | E(DIHE)=3891.327 E(IMPR)=112.897 E(VDW )=2904.041 E(ELEC)=-40902.553 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=50.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-32539.394 grad(E)=0.503 E(BOND)=1036.370 E(ANGL)=361.154 | | E(DIHE)=3891.241 E(IMPR)=113.087 E(VDW )=2904.824 E(ELEC)=-40903.490 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=50.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-32540.421 grad(E)=0.461 E(BOND)=1036.707 E(ANGL)=361.114 | | E(DIHE)=3891.069 E(IMPR)=113.303 E(VDW )=2906.616 E(ELEC)=-40906.665 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=50.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-32540.442 grad(E)=0.530 E(BOND)=1036.803 E(ANGL)=361.134 | | E(DIHE)=3891.043 E(IMPR)=113.410 E(VDW )=2906.911 E(ELEC)=-40907.181 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=50.519 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-32541.182 grad(E)=0.703 E(BOND)=1037.360 E(ANGL)=361.207 | | E(DIHE)=3890.946 E(IMPR)=113.796 E(VDW )=2908.902 E(ELEC)=-40910.806 | | E(HARM)=0.000 E(CDIH)=6.886 E(NCS )=0.000 E(NOE )=50.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-32541.252 grad(E)=0.530 E(BOND)=1037.186 E(ANGL)=361.162 | | E(DIHE)=3890.967 E(IMPR)=113.555 E(VDW )=2908.447 E(ELEC)=-40909.986 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=50.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-32542.213 grad(E)=0.423 E(BOND)=1037.315 E(ANGL)=361.067 | | E(DIHE)=3890.836 E(IMPR)=113.494 E(VDW )=2909.906 E(ELEC)=-40912.199 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=50.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-32542.249 grad(E)=0.508 E(BOND)=1037.399 E(ANGL)=361.078 | | E(DIHE)=3890.808 E(IMPR)=113.570 E(VDW )=2910.253 E(ELEC)=-40912.718 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=50.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-32542.948 grad(E)=0.723 E(BOND)=1037.346 E(ANGL)=360.971 | | E(DIHE)=3890.795 E(IMPR)=113.554 E(VDW )=2911.883 E(ELEC)=-40914.876 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=50.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-32542.990 grad(E)=0.575 E(BOND)=1037.325 E(ANGL)=360.971 | | E(DIHE)=3890.797 E(IMPR)=113.439 E(VDW )=2911.566 E(ELEC)=-40914.460 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=50.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-32543.891 grad(E)=0.399 E(BOND)=1037.321 E(ANGL)=360.953 | | E(DIHE)=3890.793 E(IMPR)=113.047 E(VDW )=2912.859 E(ELEC)=-40916.315 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=50.563 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-32543.935 grad(E)=0.483 E(BOND)=1037.378 E(ANGL)=360.982 | | E(DIHE)=3890.794 E(IMPR)=113.040 E(VDW )=2913.218 E(ELEC)=-40916.823 | | E(HARM)=0.000 E(CDIH)=6.906 E(NCS )=0.000 E(NOE )=50.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-32544.716 grad(E)=0.494 E(BOND)=1037.660 E(ANGL)=361.076 | | E(DIHE)=3890.759 E(IMPR)=113.001 E(VDW )=2914.275 E(ELEC)=-40919.037 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=50.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-32544.740 grad(E)=0.587 E(BOND)=1037.749 E(ANGL)=361.115 | | E(DIHE)=3890.753 E(IMPR)=113.074 E(VDW )=2914.495 E(ELEC)=-40919.493 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=50.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-32545.531 grad(E)=0.493 E(BOND)=1038.330 E(ANGL)=361.358 | | E(DIHE)=3890.786 E(IMPR)=112.910 E(VDW )=2915.712 E(ELEC)=-40922.250 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=50.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-32545.532 grad(E)=0.485 E(BOND)=1038.318 E(ANGL)=361.353 | | E(DIHE)=3890.786 E(IMPR)=112.905 E(VDW )=2915.693 E(ELEC)=-40922.206 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=50.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-32546.310 grad(E)=0.337 E(BOND)=1038.375 E(ANGL)=361.268 | | E(DIHE)=3890.816 E(IMPR)=112.776 E(VDW )=2916.427 E(ELEC)=-40923.571 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=50.686 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-32546.500 grad(E)=0.466 E(BOND)=1038.549 E(ANGL)=361.278 | | E(DIHE)=3890.847 E(IMPR)=112.869 E(VDW )=2917.021 E(ELEC)=-40924.654 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=50.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-32547.305 grad(E)=0.543 E(BOND)=1038.265 E(ANGL)=360.805 | | E(DIHE)=3890.874 E(IMPR)=112.806 E(VDW )=2918.166 E(ELEC)=-40925.851 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=50.728 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-32547.313 grad(E)=0.491 E(BOND)=1038.269 E(ANGL)=360.836 | | E(DIHE)=3890.871 E(IMPR)=112.767 E(VDW )=2918.058 E(ELEC)=-40925.741 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=50.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-32548.014 grad(E)=0.534 E(BOND)=1037.937 E(ANGL)=360.607 | | E(DIHE)=3890.838 E(IMPR)=112.750 E(VDW )=2919.062 E(ELEC)=-40926.913 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=50.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-32548.027 grad(E)=0.465 E(BOND)=1037.956 E(ANGL)=360.622 | | E(DIHE)=3890.841 E(IMPR)=112.692 E(VDW )=2918.938 E(ELEC)=-40926.772 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=50.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-32548.838 grad(E)=0.357 E(BOND)=1037.796 E(ANGL)=360.848 | | E(DIHE)=3890.738 E(IMPR)=112.558 E(VDW )=2919.746 E(ELEC)=-40928.242 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=50.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-32548.899 grad(E)=0.456 E(BOND)=1037.810 E(ANGL)=360.973 | | E(DIHE)=3890.703 E(IMPR)=112.610 E(VDW )=2920.041 E(ELEC)=-40928.769 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=50.715 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-32549.389 grad(E)=0.762 E(BOND)=1037.843 E(ANGL)=361.270 | | E(DIHE)=3890.677 E(IMPR)=113.042 E(VDW )=2921.079 E(ELEC)=-40930.962 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=50.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-32549.491 grad(E)=0.522 E(BOND)=1037.791 E(ANGL)=361.154 | | E(DIHE)=3890.684 E(IMPR)=112.750 E(VDW )=2920.771 E(ELEC)=-40930.321 | | E(HARM)=0.000 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=50.706 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-32550.226 grad(E)=0.341 E(BOND)=1037.786 E(ANGL)=361.170 | | E(DIHE)=3890.712 E(IMPR)=112.660 E(VDW )=2921.500 E(ELEC)=-40931.688 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=50.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-32550.271 grad(E)=0.418 E(BOND)=1037.837 E(ANGL)=361.210 | | E(DIHE)=3890.723 E(IMPR)=112.720 E(VDW )=2921.735 E(ELEC)=-40932.121 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=50.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-32550.912 grad(E)=0.394 E(BOND)=1037.621 E(ANGL)=360.855 | | E(DIHE)=3890.725 E(IMPR)=112.655 E(VDW )=2922.335 E(ELEC)=-40932.752 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=50.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-32550.969 grad(E)=0.525 E(BOND)=1037.587 E(ANGL)=360.746 | | E(DIHE)=3890.727 E(IMPR)=112.731 E(VDW )=2922.577 E(ELEC)=-40933.000 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=50.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-32551.487 grad(E)=0.560 E(BOND)=1037.639 E(ANGL)=360.538 | | E(DIHE)=3890.702 E(IMPR)=112.710 E(VDW )=2923.352 E(ELEC)=-40934.121 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=50.617 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-32551.523 grad(E)=0.432 E(BOND)=1037.602 E(ANGL)=360.564 | | E(DIHE)=3890.707 E(IMPR)=112.621 E(VDW )=2923.191 E(ELEC)=-40933.893 | | E(HARM)=0.000 E(CDIH)=7.061 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-32552.096 grad(E)=0.302 E(BOND)=1037.811 E(ANGL)=360.726 | | E(DIHE)=3890.681 E(IMPR)=112.508 E(VDW )=2923.571 E(ELEC)=-40935.022 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=50.609 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-32552.309 grad(E)=0.421 E(BOND)=1038.166 E(ANGL)=360.981 | | E(DIHE)=3890.659 E(IMPR)=112.556 E(VDW )=2923.991 E(ELEC)=-40936.244 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=50.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-32552.960 grad(E)=0.512 E(BOND)=1039.090 E(ANGL)=361.309 | | E(DIHE)=3890.589 E(IMPR)=112.604 E(VDW )=2924.799 E(ELEC)=-40938.890 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=50.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-32552.970 grad(E)=0.452 E(BOND)=1038.966 E(ANGL)=361.259 | | E(DIHE)=3890.596 E(IMPR)=112.552 E(VDW )=2924.707 E(ELEC)=-40938.595 | | E(HARM)=0.000 E(CDIH)=6.967 E(NCS )=0.000 E(NOE )=50.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-32553.588 grad(E)=0.451 E(BOND)=1039.572 E(ANGL)=361.091 | | E(DIHE)=3890.533 E(IMPR)=112.704 E(VDW )=2925.433 E(ELEC)=-40940.497 | | E(HARM)=0.000 E(CDIH)=7.020 E(NCS )=0.000 E(NOE )=50.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-32553.591 grad(E)=0.423 E(BOND)=1039.526 E(ANGL)=361.096 | | E(DIHE)=3890.537 E(IMPR)=112.672 E(VDW )=2925.388 E(ELEC)=-40940.381 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=50.556 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-32554.250 grad(E)=0.349 E(BOND)=1039.482 E(ANGL)=360.652 | | E(DIHE)=3890.600 E(IMPR)=112.649 E(VDW )=2925.917 E(ELEC)=-40941.154 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=50.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-32554.282 grad(E)=0.429 E(BOND)=1039.511 E(ANGL)=360.557 | | E(DIHE)=3890.619 E(IMPR)=112.717 E(VDW )=2926.064 E(ELEC)=-40941.364 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=50.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-32554.777 grad(E)=0.617 E(BOND)=1039.217 E(ANGL)=360.418 | | E(DIHE)=3890.518 E(IMPR)=112.948 E(VDW )=2926.747 E(ELEC)=-40942.178 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=50.556 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-32554.820 grad(E)=0.471 E(BOND)=1039.251 E(ANGL)=360.429 | | E(DIHE)=3890.540 E(IMPR)=112.802 E(VDW )=2926.594 E(ELEC)=-40942.000 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=50.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-32555.422 grad(E)=0.354 E(BOND)=1039.106 E(ANGL)=360.643 | | E(DIHE)=3890.407 E(IMPR)=112.767 E(VDW )=2927.131 E(ELEC)=-40942.992 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=50.571 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-32555.431 grad(E)=0.396 E(BOND)=1039.104 E(ANGL)=360.682 | | E(DIHE)=3890.391 E(IMPR)=112.802 E(VDW )=2927.204 E(ELEC)=-40943.125 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=50.573 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-32555.989 grad(E)=0.338 E(BOND)=1039.074 E(ANGL)=360.924 | | E(DIHE)=3890.306 E(IMPR)=112.812 E(VDW )=2927.582 E(ELEC)=-40944.239 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=50.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-32556.043 grad(E)=0.449 E(BOND)=1039.114 E(ANGL)=361.058 | | E(DIHE)=3890.273 E(IMPR)=112.899 E(VDW )=2927.743 E(ELEC)=-40944.703 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=50.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-32556.333 grad(E)=0.651 E(BOND)=1038.951 E(ANGL)=361.189 | | E(DIHE)=3890.200 E(IMPR)=113.173 E(VDW )=2928.235 E(ELEC)=-40945.771 | | E(HARM)=0.000 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=50.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-32556.444 grad(E)=0.397 E(BOND)=1038.974 E(ANGL)=361.122 | | E(DIHE)=3890.224 E(IMPR)=112.929 E(VDW )=2928.063 E(ELEC)=-40945.405 | | E(HARM)=0.000 E(CDIH)=7.020 E(NCS )=0.000 E(NOE )=50.629 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-32556.923 grad(E)=0.274 E(BOND)=1038.592 E(ANGL)=360.951 | | E(DIHE)=3890.215 E(IMPR)=112.925 E(VDW )=2928.254 E(ELEC)=-40945.547 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=50.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-32557.117 grad(E)=0.371 E(BOND)=1038.276 E(ANGL)=360.832 | | E(DIHE)=3890.207 E(IMPR)=113.051 E(VDW )=2928.482 E(ELEC)=-40945.707 | | E(HARM)=0.000 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=50.685 | | 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 | ------------------------------------------------------------------------------- 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. = 0.023, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.385 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.245 E(NOE)= 3.009 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.728 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.268 E(NOE)= 3.578 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 2 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.2)= 2 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.498 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.118 E(NOE)= 0.697 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.385 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.245 E(NOE)= 3.009 ========== spectrum 1 restraint 92 ========== set-i-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 set-j-atoms 112 ALA HA R= 4.785 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.105 E(NOE)= 0.550 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.088 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.188 E(NOE)= 1.774 ========== spectrum 1 restraint 169 ========== set-i-atoms 80 THR HN set-j-atoms 80 THR HG21 80 THR HG22 80 THR HG23 R= 3.547 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.187 E(NOE)= 1.741 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.294 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.144 E(NOE)= 1.038 ========== spectrum 1 restraint 272 ========== set-i-atoms 99 THR HN set-j-atoms 99 THR HB R= 3.443 NOE= 0.00 (- 0.00/+ 3.34) Delta= -0.103 E(NOE)= 0.526 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.880 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.180 E(NOE)= 1.620 ========== spectrum 1 restraint 454 ========== set-i-atoms 51 GLN HG2 set-j-atoms 52 ARG HN R= 4.335 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.115 E(NOE)= 0.666 ========== spectrum 1 restraint 516 ========== set-i-atoms 109 GLU HN set-j-atoms 109 GLU HB2 R= 3.788 NOE= 0.00 (- 0.00/+ 3.65) Delta= -0.138 E(NOE)= 0.954 ========== spectrum 1 restraint 518 ========== set-i-atoms 109 GLU HB1 set-j-atoms 110 LYS HN R= 3.912 NOE= 0.00 (- 0.00/+ 3.80) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.216 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.136 E(NOE)= 0.921 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.927 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.555 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.185 E(NOE)= 1.708 ========== spectrum 1 restraint 676 ========== set-i-atoms 15 LEU HA set-j-atoms 16 GLN HN R= 3.400 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.160 E(NOE)= 1.272 ========== spectrum 1 restraint 722 ========== set-i-atoms 104 ARG HE set-j-atoms 106 ASP HN R= 4.296 NOE= 0.00 (- 0.00/+ 4.18) Delta= -0.116 E(NOE)= 0.673 ========== spectrum 1 restraint 758 ========== set-i-atoms 67 GLU HA set-j-atoms 69 GLY HN R= 4.842 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.142 E(NOE)= 1.015 ========== spectrum 1 restraint 1069 ========== set-i-atoms 107 ASN HD21 set-j-atoms 109 GLU HB2 R= 5.494 NOE= 0.00 (- 0.00/+ 5.32) Delta= -0.174 E(NOE)= 1.512 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.040 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.120 E(NOE)= 0.726 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.728 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.268 E(NOE)= 3.578 ========== spectrum 1 restraint 1165 ========== set-i-atoms 51 GLN HA set-j-atoms 53 PHE HE1 53 PHE HE2 R= 5.102 NOE= 0.00 (- 0.00/+ 4.99) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 1173 ========== set-i-atoms 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 60 TYR HD1 60 TYR HD2 R= 5.014 NOE= 0.00 (- 0.00/+ 4.86) Delta= -0.154 E(NOE)= 1.187 ========== spectrum 1 restraint 1186 ========== set-i-atoms 147 PHE HE1 147 PHE HE2 set-j-atoms 150 ILE HB R= 4.424 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 1205 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD11 15 LEU HD12 15 LEU HD13 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 2.852 NOE= 0.00 (- 0.00/+ 2.75) Delta= -0.102 E(NOE)= 0.516 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.115 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.125 E(NOE)= 0.783 ========== spectrum 1 restraint 1415 ========== set-i-atoms 43 VAL HG11 43 VAL HG12 43 VAL HG13 43 VAL HG21 43 VAL HG22 43 VAL HG23 set-j-atoms 104 ARG HE R= 4.013 NOE= 0.00 (- 0.00/+ 3.91) Delta= -0.103 E(NOE)= 0.530 ========== spectrum 1 restraint 1498 ========== set-i-atoms 51 GLN HG1 51 GLN HG2 set-j-atoms 71 VAL HG11 71 VAL HG12 71 VAL HG13 71 VAL HG21 71 VAL HG22 71 VAL HG23 R= 3.995 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.135 E(NOE)= 0.905 ========== spectrum 1 restraint 1639 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD21 86 ASN HD22 R= 4.361 NOE= 0.00 (- 0.00/+ 4.21) Delta= -0.151 E(NOE)= 1.136 ========== spectrum 1 restraint 1727 ========== set-i-atoms 100 VAL HN set-j-atoms 114 LYS HD1 114 LYS HD2 R= 5.487 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.147 E(NOE)= 1.082 ========== spectrum 1 restraint 1954 ========== set-i-atoms 151 MET HN set-j-atoms 151 MET HG1 151 MET HG2 R= 3.826 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.126 E(NOE)= 0.797 ========== spectrum 1 restraint 1969 ========== set-i-atoms 154 LYS HA set-j-atoms 154 LYS HD1 154 LYS HD2 R= 3.854 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.124 E(NOE)= 0.769 NOEPRI: RMS diff. = 0.023, #(violat.> 0.1)= 31 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.1)= 31 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 31.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.225754E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.783 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.782866 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.270 1.329 -0.059 0.873 250.000 ( 86 CG | 86 ND2 ) 1.268 1.328 -0.060 0.887 250.000 ( 111 CA | 111 C ) 1.475 1.525 -0.050 0.635 250.000 ( 111 C | 112 N ) 1.269 1.329 -0.060 0.902 250.000 ( 128 C | 129 N ) 1.279 1.329 -0.050 0.627 250.000 ( 132 N | 132 CA ) 1.407 1.458 -0.051 0.656 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190202E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 HE2 | 6 NE2 | 6 CE1 ) 118.490 125.190 -6.699 0.684 50.000 ( 7 N | 7 CA | 7 HA ) 102.585 108.051 -5.466 0.455 50.000 ( 7 HA | 7 CA | 7 C ) 103.684 108.991 -5.307 0.429 50.000 ( 15 CG | 15 CD2 | 15 HD23) 101.795 109.473 -7.678 0.898 50.000 ( 15 C | 16 N | 16 HN ) 113.571 119.249 -5.678 0.491 50.000 ( 25 CB | 25 OG | 25 HG ) 104.044 109.497 -5.453 0.453 50.000 ( 36 N | 36 CA | 36 HA ) 102.637 108.051 -5.414 0.446 50.000 ( 36 HA | 36 CA | 36 C ) 103.603 108.991 -5.388 0.442 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 113.318 120.002 -6.683 0.680 50.000 ( 58 HH21| 58 NH2 | 58 HH22) 114.685 120.002 -5.316 0.430 50.000 ( 72 HE2 | 72 NE2 | 72 CE1 ) 117.952 125.190 -7.238 0.798 50.000 ( 80 HN | 80 N | 80 CA ) 113.769 119.237 -5.467 0.455 50.000 ( 111 N | 111 CA | 111 CB ) 115.684 110.476 5.208 2.066 250.000 ( 121 N | 121 CA | 121 C ) 118.091 111.140 6.952 3.680 250.000 ( 121 HA | 121 CA | 121 C ) 103.309 108.991 -5.682 0.492 50.000 ( 120 C | 121 N | 121 CA ) 127.472 121.654 5.818 2.577 250.000 ( 127 N | 127 CA | 127 C ) 105.229 111.140 -5.911 2.660 250.000 ( 132 HN | 132 N | 132 CA ) 113.520 119.237 -5.717 0.498 50.000 ( 132 CG | 132 CD2 | 132 HD2 ) 112.680 119.454 -6.774 0.699 50.000 ( 132 HD2 | 132 CD2 | 132 CE2 ) 126.359 119.943 6.416 0.627 50.000 ( 131 C | 132 N | 132 HN ) 125.175 119.249 5.926 0.535 50.000 ( 136 HZ2 | 136 NZ | 136 HZ3 ) 102.480 108.199 -5.719 0.498 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.064 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06361 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 174.392 180.000 5.608 0.958 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) -174.734 180.000 -5.266 0.845 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 173.662 180.000 6.338 1.224 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -174.001 180.000 -5.999 1.096 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 169.527 180.000 10.473 3.341 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 172.455 180.000 7.545 1.734 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 172.039 180.000 7.961 1.930 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -174.575 180.000 -5.425 0.896 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -172.368 180.000 -7.632 1.774 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) -173.597 180.000 -6.403 1.249 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -173.636 180.000 -6.364 1.234 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 172.061 180.000 7.939 1.920 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.629 180.000 -7.371 1.655 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -168.235 180.000 -11.765 4.216 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 166.759 180.000 13.241 5.341 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -174.109 180.000 -5.891 1.057 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) 173.537 180.000 6.463 1.272 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.137 180.000 5.863 1.047 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 173.399 180.000 6.601 1.327 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 173.646 180.000 6.354 1.230 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -174.428 180.000 -5.572 0.946 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -173.068 180.000 -6.932 1.464 100.000 0 ( 107 CA | 107 C | 108 N | 108 CA ) -173.811 180.000 -6.189 1.167 100.000 0 ( 109 CA | 109 C | 110 N | 110 CA ) -169.785 180.000 -10.215 3.179 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 174.632 180.000 5.368 0.878 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -165.617 180.000 -14.383 6.301 100.000 0 ( 120 CA | 120 C | 121 N | 121 CA ) 173.776 180.000 6.224 1.180 100.000 0 ( 122 CA | 122 C | 123 N | 123 CA ) 174.860 180.000 5.140 0.805 100.000 0 ( 126 CA | 126 C | 127 N | 127 CA ) 174.167 180.000 5.833 1.036 100.000 0 ( 127 CA | 127 C | 128 N | 128 CA ) -172.136 180.000 -7.864 1.884 100.000 0 ( 128 CA | 128 C | 129 N | 129 CA ) -173.340 180.000 -6.660 1.351 100.000 0 ( 172 CA | 172 C | 173 N | 173 CA ) -174.954 180.000 -5.046 0.776 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 32 RMS deviation= 1.425 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.42507 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 32.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 8689 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 8689 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 278713 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6288.462 grad(E)=2.602 E(BOND)=89.917 E(ANGL)=285.099 | | E(DIHE)=778.041 E(IMPR)=113.051 E(VDW )=-706.461 E(ELEC)=-6905.852 | | E(HARM)=0.000 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=50.685 | | 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 | ------------------------------------------------------------------------------- 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 8689 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_19.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= 8689 current= 0 HEAP: maximum use= 3408365 current use= 822672 X-PLOR: total CPU time= 1699.5300 s X-PLOR: entry time at 11:37:31 4-Feb-06 X-PLOR: exit time at 12:05:51 4-Feb-06