XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 4-Feb-06 11:32:31 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_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.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_16.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -4318.92 COOR>REMARK E-NOE_restraints: 37.1671 COOR>REMARK E-CDIH_restraints: 11.3759 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.933201E-02 COOR>REMARK RMS-CDIH_restraints: 0.993964 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 1 24 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 2 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 11:33:04 created by user: COOR>ATOM 1 HA1 GLY 1 35.979 -36.209 -38.500 1.00 38.31 COOR>ATOM 2 HA2 GLY 1 35.628 -35.050 -39.774 1.00 38.31 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.191000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.827000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.934000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.110000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 21.719000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.351000 X-PLOR>evaluate ($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= 2854(MAXA= 36000) NBOND= 2868(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 195(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3502(MAXA= 36000) NBOND= 3300(MAXB= 36000) NTHETA= 5349(MAXT= 36000) NGRP= 411(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2863(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 5136(MAXT= 36000) NGRP= 198(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2863(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 5136(MAXT= 36000) NGRP= 198(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2863(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 5136(MAXT= 36000) NGRP= 198(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2920(MAXA= 36000) NBOND= 2912(MAXB= 36000) NTHETA= 5155(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3568(MAXA= 36000) NBOND= 3344(MAXB= 36000) NTHETA= 5371(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 2960(MAXB= 36000) NTHETA= 5179(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 5395(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 2960(MAXB= 36000) NTHETA= 5179(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 5395(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 2960(MAXB= 36000) NTHETA= 5179(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 5395(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3031(MAXA= 36000) NBOND= 2986(MAXB= 36000) NTHETA= 5192(MAXT= 36000) NGRP= 254(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3226(MAXA= 36000) NBOND= 3116(MAXB= 36000) NTHETA= 5257(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3874(MAXA= 36000) NBOND= 3548(MAXB= 36000) NTHETA= 5473(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3259(MAXA= 36000) NBOND= 3138(MAXB= 36000) NTHETA= 5268(MAXT= 36000) NGRP= 330(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3907(MAXA= 36000) NBOND= 3570(MAXB= 36000) NTHETA= 5484(MAXT= 36000) NGRP= 546(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3259(MAXA= 36000) NBOND= 3138(MAXB= 36000) NTHETA= 5268(MAXT= 36000) NGRP= 330(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3907(MAXA= 36000) NBOND= 3570(MAXB= 36000) NTHETA= 5484(MAXT= 36000) NGRP= 546(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3259(MAXA= 36000) NBOND= 3138(MAXB= 36000) NTHETA= 5268(MAXT= 36000) NGRP= 330(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3907(MAXA= 36000) NBOND= 3570(MAXB= 36000) NTHETA= 5484(MAXT= 36000) NGRP= 546(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3367(MAXA= 36000) NBOND= 3210(MAXB= 36000) NTHETA= 5304(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4015(MAXA= 36000) NBOND= 3642(MAXB= 36000) NTHETA= 5520(MAXT= 36000) NGRP= 582(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3565(MAXA= 36000) NBOND= 3342(MAXB= 36000) NTHETA= 5370(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4213(MAXA= 36000) NBOND= 3774(MAXB= 36000) NTHETA= 5586(MAXT= 36000) NGRP= 648(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3607(MAXA= 36000) NBOND= 3370(MAXB= 36000) NTHETA= 5384(MAXT= 36000) NGRP= 446(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4255(MAXA= 36000) NBOND= 3802(MAXB= 36000) NTHETA= 5600(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3607(MAXA= 36000) NBOND= 3370(MAXB= 36000) NTHETA= 5384(MAXT= 36000) NGRP= 446(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4255(MAXA= 36000) NBOND= 3802(MAXB= 36000) NTHETA= 5600(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3607(MAXA= 36000) NBOND= 3370(MAXB= 36000) NTHETA= 5384(MAXT= 36000) NGRP= 446(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4255(MAXA= 36000) NBOND= 3802(MAXB= 36000) NTHETA= 5600(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3613(MAXA= 36000) NBOND= 3374(MAXB= 36000) NTHETA= 5386(MAXT= 36000) NGRP= 448(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4261(MAXA= 36000) NBOND= 3806(MAXB= 36000) NTHETA= 5602(MAXT= 36000) NGRP= 664(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 5612(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 5612(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 5612(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 5612(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 5612(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3652(MAXA= 36000) NBOND= 3400(MAXB= 36000) NTHETA= 5399(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4300(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 5615(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3844(MAXA= 36000) NBOND= 3528(MAXB= 36000) NTHETA= 5463(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4492(MAXA= 36000) NBOND= 3960(MAXB= 36000) NTHETA= 5679(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3889(MAXA= 36000) NBOND= 3558(MAXB= 36000) NTHETA= 5478(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4537(MAXA= 36000) NBOND= 3990(MAXB= 36000) NTHETA= 5694(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3910(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 5485(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4558(MAXA= 36000) NBOND= 4004(MAXB= 36000) NTHETA= 5701(MAXT= 36000) NGRP= 763(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4126(MAXA= 36000) NBOND= 3716(MAXB= 36000) NTHETA= 5557(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4774(MAXA= 36000) NBOND= 4148(MAXB= 36000) NTHETA= 5773(MAXT= 36000) NGRP= 835(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3894(MAXB= 36000) NTHETA= 5646(MAXT= 36000) NGRP= 708(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 4326(MAXB= 36000) NTHETA= 5862(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4621(MAXA= 36000) NBOND= 4046(MAXB= 36000) NTHETA= 5722(MAXT= 36000) NGRP= 784(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5269(MAXA= 36000) NBOND= 4478(MAXB= 36000) NTHETA= 5938(MAXT= 36000) NGRP= 1000(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4630(MAXA= 36000) NBOND= 4052(MAXB= 36000) NTHETA= 5725(MAXT= 36000) NGRP= 787(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5278(MAXA= 36000) NBOND= 4484(MAXB= 36000) NTHETA= 5941(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4699(MAXA= 36000) NBOND= 4098(MAXB= 36000) NTHETA= 5748(MAXT= 36000) NGRP= 810(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5347(MAXA= 36000) NBOND= 4530(MAXB= 36000) NTHETA= 5964(MAXT= 36000) NGRP= 1026(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4930(MAXA= 36000) NBOND= 4252(MAXB= 36000) NTHETA= 5825(MAXT= 36000) NGRP= 887(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5578(MAXA= 36000) NBOND= 4684(MAXB= 36000) NTHETA= 6041(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5059(MAXA= 36000) NBOND= 4338(MAXB= 36000) NTHETA= 5868(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5707(MAXA= 36000) NBOND= 4770(MAXB= 36000) NTHETA= 6084(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5218(MAXA= 36000) NBOND= 4444(MAXB= 36000) NTHETA= 5921(MAXT= 36000) NGRP= 983(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5866(MAXA= 36000) NBOND= 4876(MAXB= 36000) NTHETA= 6137(MAXT= 36000) NGRP= 1199(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5218(MAXA= 36000) NBOND= 4444(MAXB= 36000) NTHETA= 5921(MAXT= 36000) NGRP= 983(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5866(MAXA= 36000) NBOND= 4876(MAXB= 36000) NTHETA= 6137(MAXT= 36000) NGRP= 1199(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5230(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 5925(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5878(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 6141(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5404(MAXA= 36000) NBOND= 4568(MAXB= 36000) NTHETA= 5983(MAXT= 36000) NGRP= 1045(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6052(MAXA= 36000) NBOND= 5000(MAXB= 36000) NTHETA= 6199(MAXT= 36000) NGRP= 1261(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5659(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 6068(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6307(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 6284(MAXT= 36000) NGRP= 1346(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4804(MAXB= 36000) NTHETA= 6101(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 5236(MAXB= 36000) NTHETA= 6317(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4804(MAXB= 36000) NTHETA= 6101(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 5236(MAXB= 36000) NTHETA= 6317(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4804(MAXB= 36000) NTHETA= 6101(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 5236(MAXB= 36000) NTHETA= 6317(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5761(MAXA= 36000) NBOND= 4806(MAXB= 36000) NTHETA= 6102(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6409(MAXA= 36000) NBOND= 5238(MAXB= 36000) NTHETA= 6318(MAXT= 36000) NGRP= 1380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5794(MAXA= 36000) NBOND= 4828(MAXB= 36000) NTHETA= 6113(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6442(MAXA= 36000) NBOND= 5260(MAXB= 36000) NTHETA= 6329(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5794(MAXA= 36000) NBOND= 4828(MAXB= 36000) NTHETA= 6113(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6442(MAXA= 36000) NBOND= 5260(MAXB= 36000) NTHETA= 6329(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5794(MAXA= 36000) NBOND= 4828(MAXB= 36000) NTHETA= 6113(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6442(MAXA= 36000) NBOND= 5260(MAXB= 36000) NTHETA= 6329(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5794(MAXA= 36000) NBOND= 4828(MAXB= 36000) NTHETA= 6113(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6442(MAXA= 36000) NBOND= 5260(MAXB= 36000) NTHETA= 6329(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5794(MAXA= 36000) NBOND= 4828(MAXB= 36000) NTHETA= 6113(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6442(MAXA= 36000) NBOND= 5260(MAXB= 36000) NTHETA= 6329(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5794(MAXA= 36000) NBOND= 4828(MAXB= 36000) NTHETA= 6113(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6442(MAXA= 36000) NBOND= 5260(MAXB= 36000) NTHETA= 6329(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 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= 5827(MAXA= 36000) NBOND= 4850(MAXB= 36000) NTHETA= 6124(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6475(MAXA= 36000) NBOND= 5282(MAXB= 36000) NTHETA= 6340(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6046(MAXA= 36000) NBOND= 4996(MAXB= 36000) NTHETA= 6197(MAXT= 36000) NGRP= 1259(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6694(MAXA= 36000) NBOND= 5428(MAXB= 36000) NTHETA= 6413(MAXT= 36000) NGRP= 1475(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6211(MAXA= 36000) NBOND= 5106(MAXB= 36000) NTHETA= 6252(MAXT= 36000) NGRP= 1314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6859(MAXA= 36000) NBOND= 5538(MAXB= 36000) NTHETA= 6468(MAXT= 36000) NGRP= 1530(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6229(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 6258(MAXT= 36000) NGRP= 1320(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6877(MAXA= 36000) NBOND= 5550(MAXB= 36000) NTHETA= 6474(MAXT= 36000) NGRP= 1536(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6229(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 6258(MAXT= 36000) NGRP= 1320(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6877(MAXA= 36000) NBOND= 5550(MAXB= 36000) NTHETA= 6474(MAXT= 36000) NGRP= 1536(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6364(MAXA= 36000) NBOND= 5208(MAXB= 36000) NTHETA= 6303(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7012(MAXA= 36000) NBOND= 5640(MAXB= 36000) NTHETA= 6519(MAXT= 36000) NGRP= 1581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6409(MAXA= 36000) NBOND= 5238(MAXB= 36000) NTHETA= 6318(MAXT= 36000) NGRP= 1380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7057(MAXA= 36000) NBOND= 5670(MAXB= 36000) NTHETA= 6534(MAXT= 36000) NGRP= 1596(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7267(MAXA= 36000) NBOND= 5810(MAXB= 36000) NTHETA= 6604(MAXT= 36000) NGRP= 1666(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6622(MAXA= 36000) NBOND= 5380(MAXB= 36000) NTHETA= 6389(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6622(MAXA= 36000) NBOND= 5380(MAXB= 36000) NTHETA= 6389(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5386(MAXB= 36000) NTHETA= 6392(MAXT= 36000) NGRP= 1454(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7279(MAXA= 36000) NBOND= 5818(MAXB= 36000) NTHETA= 6608(MAXT= 36000) NGRP= 1670(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6853(MAXA= 36000) NBOND= 5534(MAXB= 36000) NTHETA= 6466(MAXT= 36000) NGRP= 1528(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7501(MAXA= 36000) NBOND= 5966(MAXB= 36000) NTHETA= 6682(MAXT= 36000) NGRP= 1744(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7039(MAXA= 36000) NBOND= 5658(MAXB= 36000) NTHETA= 6528(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000) NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7039(MAXA= 36000) NBOND= 5658(MAXB= 36000) NTHETA= 6528(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000) NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7039(MAXA= 36000) NBOND= 5658(MAXB= 36000) NTHETA= 6528(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000) NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7039(MAXA= 36000) NBOND= 5658(MAXB= 36000) NTHETA= 6528(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000) NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7039(MAXA= 36000) NBOND= 5658(MAXB= 36000) NTHETA= 6528(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000) NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7039(MAXA= 36000) NBOND= 5658(MAXB= 36000) NTHETA= 6528(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000) NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7039(MAXA= 36000) NBOND= 5658(MAXB= 36000) NTHETA= 6528(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000) NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7039(MAXA= 36000) NBOND= 5658(MAXB= 36000) NTHETA= 6528(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000) NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7132(MAXA= 36000) NBOND= 5720(MAXB= 36000) NTHETA= 6559(MAXT= 36000) NGRP= 1621(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7780(MAXA= 36000) NBOND= 6152(MAXB= 36000) NTHETA= 6775(MAXT= 36000) NGRP= 1837(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7174(MAXA= 36000) NBOND= 5748(MAXB= 36000) NTHETA= 6573(MAXT= 36000) NGRP= 1635(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7822(MAXA= 36000) NBOND= 6180(MAXB= 36000) NTHETA= 6789(MAXT= 36000) NGRP= 1851(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7174(MAXA= 36000) NBOND= 5748(MAXB= 36000) NTHETA= 6573(MAXT= 36000) NGRP= 1635(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7822(MAXA= 36000) NBOND= 6180(MAXB= 36000) NTHETA= 6789(MAXT= 36000) NGRP= 1851(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7174(MAXA= 36000) NBOND= 5748(MAXB= 36000) NTHETA= 6573(MAXT= 36000) NGRP= 1635(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7822(MAXA= 36000) NBOND= 6180(MAXB= 36000) NTHETA= 6789(MAXT= 36000) NGRP= 1851(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7174(MAXA= 36000) NBOND= 5748(MAXB= 36000) NTHETA= 6573(MAXT= 36000) NGRP= 1635(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7822(MAXA= 36000) NBOND= 6180(MAXB= 36000) NTHETA= 6789(MAXT= 36000) NGRP= 1851(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7315(MAXA= 36000) NBOND= 5842(MAXB= 36000) NTHETA= 6620(MAXT= 36000) NGRP= 1682(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7963(MAXA= 36000) NBOND= 6274(MAXB= 36000) NTHETA= 6836(MAXT= 36000) NGRP= 1898(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7552(MAXA= 36000) NBOND= 6000(MAXB= 36000) NTHETA= 6699(MAXT= 36000) NGRP= 1761(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8200(MAXA= 36000) NBOND= 6432(MAXB= 36000) NTHETA= 6915(MAXT= 36000) NGRP= 1977(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7669(MAXA= 36000) NBOND= 6078(MAXB= 36000) NTHETA= 6738(MAXT= 36000) NGRP= 1800(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8317(MAXA= 36000) NBOND= 6510(MAXB= 36000) NTHETA= 6954(MAXT= 36000) NGRP= 2016(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7669(MAXA= 36000) NBOND= 6078(MAXB= 36000) NTHETA= 6738(MAXT= 36000) NGRP= 1800(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8317(MAXA= 36000) NBOND= 6510(MAXB= 36000) NTHETA= 6954(MAXT= 36000) NGRP= 2016(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7669(MAXA= 36000) NBOND= 6078(MAXB= 36000) NTHETA= 6738(MAXT= 36000) NGRP= 1800(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8317(MAXA= 36000) NBOND= 6510(MAXB= 36000) NTHETA= 6954(MAXT= 36000) NGRP= 2016(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7732(MAXA= 36000) NBOND= 6120(MAXB= 36000) NTHETA= 6759(MAXT= 36000) NGRP= 1821(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8380(MAXA= 36000) NBOND= 6552(MAXB= 36000) NTHETA= 6975(MAXT= 36000) NGRP= 2037(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7891(MAXA= 36000) NBOND= 6226(MAXB= 36000) NTHETA= 6812(MAXT= 36000) NGRP= 1874(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8539(MAXA= 36000) NBOND= 6658(MAXB= 36000) NTHETA= 7028(MAXT= 36000) NGRP= 2090(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8080(MAXA= 36000) NBOND= 6352(MAXB= 36000) NTHETA= 6875(MAXT= 36000) NGRP= 1937(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8080(MAXA= 36000) NBOND= 6352(MAXB= 36000) NTHETA= 6875(MAXT= 36000) NGRP= 1937(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8080(MAXA= 36000) NBOND= 6352(MAXB= 36000) NTHETA= 6875(MAXT= 36000) NGRP= 1937(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8080(MAXA= 36000) NBOND= 6352(MAXB= 36000) NTHETA= 6875(MAXT= 36000) NGRP= 1937(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8245(MAXA= 36000) NBOND= 6462(MAXB= 36000) NTHETA= 6930(MAXT= 36000) NGRP= 1992(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8893(MAXA= 36000) NBOND= 6894(MAXB= 36000) NTHETA= 7146(MAXT= 36000) NGRP= 2208(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9007(MAXA= 36000) NBOND= 6970(MAXB= 36000) NTHETA= 7184(MAXT= 36000) NGRP= 2246(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9007(MAXA= 36000) NBOND= 6970(MAXB= 36000) NTHETA= 7184(MAXT= 36000) NGRP= 2246(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9007(MAXA= 36000) NBOND= 6970(MAXB= 36000) NTHETA= 7184(MAXT= 36000) NGRP= 2246(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9007(MAXA= 36000) NBOND= 6970(MAXB= 36000) NTHETA= 7184(MAXT= 36000) NGRP= 2246(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9007(MAXA= 36000) NBOND= 6970(MAXB= 36000) NTHETA= 7184(MAXT= 36000) NGRP= 2246(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9007(MAXA= 36000) NBOND= 6970(MAXB= 36000) NTHETA= 7184(MAXT= 36000) NGRP= 2246(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9007(MAXA= 36000) NBOND= 6970(MAXB= 36000) NTHETA= 7184(MAXT= 36000) NGRP= 2246(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9007(MAXA= 36000) NBOND= 6970(MAXB= 36000) NTHETA= 7184(MAXT= 36000) NGRP= 2246(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8425(MAXA= 36000) NBOND= 6582(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 2052(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8443(MAXA= 36000) NBOND= 6594(MAXB= 36000) NTHETA= 6996(MAXT= 36000) NGRP= 2058(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9091(MAXA= 36000) NBOND= 7026(MAXB= 36000) NTHETA= 7212(MAXT= 36000) NGRP= 2274(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8443(MAXA= 36000) NBOND= 6594(MAXB= 36000) NTHETA= 6996(MAXT= 36000) NGRP= 2058(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9091(MAXA= 36000) NBOND= 7026(MAXB= 36000) NTHETA= 7212(MAXT= 36000) NGRP= 2274(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8443(MAXA= 36000) NBOND= 6594(MAXB= 36000) NTHETA= 6996(MAXT= 36000) NGRP= 2058(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9091(MAXA= 36000) NBOND= 7026(MAXB= 36000) NTHETA= 7212(MAXT= 36000) NGRP= 2274(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8443(MAXA= 36000) NBOND= 6594(MAXB= 36000) NTHETA= 6996(MAXT= 36000) NGRP= 2058(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9091(MAXA= 36000) NBOND= 7026(MAXB= 36000) NTHETA= 7212(MAXT= 36000) NGRP= 2274(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8701(MAXA= 36000) NBOND= 6766(MAXB= 36000) NTHETA= 7082(MAXT= 36000) NGRP= 2144(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9349(MAXA= 36000) NBOND= 7198(MAXB= 36000) NTHETA= 7298(MAXT= 36000) NGRP= 2360(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8704(MAXA= 36000) NBOND= 6768(MAXB= 36000) NTHETA= 7083(MAXT= 36000) NGRP= 2145(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9352(MAXA= 36000) NBOND= 7200(MAXB= 36000) NTHETA= 7299(MAXT= 36000) NGRP= 2361(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8704(MAXA= 36000) NBOND= 6768(MAXB= 36000) NTHETA= 7083(MAXT= 36000) NGRP= 2145(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9352(MAXA= 36000) NBOND= 7200(MAXB= 36000) NTHETA= 7299(MAXT= 36000) NGRP= 2361(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8704(MAXA= 36000) NBOND= 6768(MAXB= 36000) NTHETA= 7083(MAXT= 36000) NGRP= 2145(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9352(MAXA= 36000) NBOND= 7200(MAXB= 36000) NTHETA= 7299(MAXT= 36000) NGRP= 2361(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8731(MAXA= 36000) NBOND= 6786(MAXB= 36000) NTHETA= 7092(MAXT= 36000) NGRP= 2154(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9379(MAXA= 36000) NBOND= 7218(MAXB= 36000) NTHETA= 7308(MAXT= 36000) NGRP= 2370(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8899(MAXA= 36000) NBOND= 6898(MAXB= 36000) NTHETA= 7148(MAXT= 36000) NGRP= 2210(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9547(MAXA= 36000) NBOND= 7330(MAXB= 36000) NTHETA= 7364(MAXT= 36000) NGRP= 2426(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9583(MAXA= 36000) NBOND= 7354(MAXB= 36000) NTHETA= 7376(MAXT= 36000) NGRP= 2438(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9583(MAXA= 36000) NBOND= 7354(MAXB= 36000) NTHETA= 7376(MAXT= 36000) NGRP= 2438(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9583(MAXA= 36000) NBOND= 7354(MAXB= 36000) NTHETA= 7376(MAXT= 36000) NGRP= 2438(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9583(MAXA= 36000) NBOND= 7354(MAXB= 36000) NTHETA= 7376(MAXT= 36000) NGRP= 2438(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8941(MAXA= 36000) NBOND= 6926(MAXB= 36000) NTHETA= 7162(MAXT= 36000) NGRP= 2224(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9589(MAXA= 36000) NBOND= 7358(MAXB= 36000) NTHETA= 7378(MAXT= 36000) NGRP= 2440(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8941(MAXA= 36000) NBOND= 6926(MAXB= 36000) NTHETA= 7162(MAXT= 36000) NGRP= 2224(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9589(MAXA= 36000) NBOND= 7358(MAXB= 36000) NTHETA= 7378(MAXT= 36000) NGRP= 2440(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8941(MAXA= 36000) NBOND= 6926(MAXB= 36000) NTHETA= 7162(MAXT= 36000) NGRP= 2224(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9589(MAXA= 36000) NBOND= 7358(MAXB= 36000) NTHETA= 7378(MAXT= 36000) NGRP= 2440(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8941(MAXA= 36000) NBOND= 6926(MAXB= 36000) NTHETA= 7162(MAXT= 36000) NGRP= 2224(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9589(MAXA= 36000) NBOND= 7358(MAXB= 36000) NTHETA= 7378(MAXT= 36000) NGRP= 2440(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8941(MAXA= 36000) NBOND= 6926(MAXB= 36000) NTHETA= 7162(MAXT= 36000) NGRP= 2224(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9589(MAXA= 36000) NBOND= 7358(MAXB= 36000) NTHETA= 7378(MAXT= 36000) NGRP= 2440(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8941(MAXA= 36000) NBOND= 6926(MAXB= 36000) NTHETA= 7162(MAXT= 36000) NGRP= 2224(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9589(MAXA= 36000) NBOND= 7358(MAXB= 36000) NTHETA= 7378(MAXT= 36000) NGRP= 2440(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8941(MAXA= 36000) NBOND= 6926(MAXB= 36000) NTHETA= 7162(MAXT= 36000) NGRP= 2224(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9589(MAXA= 36000) NBOND= 7358(MAXB= 36000) NTHETA= 7378(MAXT= 36000) NGRP= 2440(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8941(MAXA= 36000) NBOND= 6926(MAXB= 36000) NTHETA= 7162(MAXT= 36000) NGRP= 2224(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9589(MAXA= 36000) NBOND= 7358(MAXB= 36000) NTHETA= 7378(MAXT= 36000) NGRP= 2440(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8941(MAXA= 36000) NBOND= 6926(MAXB= 36000) NTHETA= 7162(MAXT= 36000) NGRP= 2224(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= 8941(MAXA= 36000) NBOND= 6926(MAXB= 36000) NTHETA= 7162(MAXT= 36000) NGRP= 2224(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 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 3 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 1 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN: 2 atoms have been selected out of 8941 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 8941 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8941 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8941 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 8941 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6147 atoms have been selected out of 8941 SELRPN: 6147 atoms have been selected out of 8941 SELRPN: 6147 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 8941 SELRPN: 2794 atoms have been selected out of 8941 SELRPN: 2794 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 18441 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21813 exclusions, 7197 interactions(1-4) and 14616 GB exclusions NBONDS: found 861176 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18165.024 grad(E)=10.250 E(BOND)=2.995 E(ANGL)=5.006 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1365.448 E(ELEC)=-20804.229 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18258.536 grad(E)=9.154 E(BOND)=5.545 E(ANGL)=8.769 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1357.065 E(ELEC)=-20895.670 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-18552.326 grad(E)=7.477 E(BOND)=161.643 E(ANGL)=231.612 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1303.075 E(ELEC)=-21514.412 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-18826.626 grad(E)=5.639 E(BOND)=371.066 E(ANGL)=101.817 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1265.832 E(ELEC)=-21831.097 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18943.797 grad(E)=6.149 E(BOND)=755.620 E(ANGL)=21.490 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1225.174 E(ELEC)=-22211.836 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19307.642 grad(E)=5.479 E(BOND)=821.616 E(ANGL)=24.565 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1226.243 E(ELEC)=-22645.821 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-19552.245 grad(E)=8.064 E(BOND)=1314.620 E(ANGL)=55.938 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1251.022 E(ELEC)=-23439.581 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-19861.175 grad(E)=15.394 E(BOND)=2174.205 E(ANGL)=376.671 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1293.242 E(ELEC)=-24971.048 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-19995.567 grad(E)=11.016 E(BOND)=1788.661 E(ANGL)=153.279 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1263.164 E(ELEC)=-24466.425 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-20604.416 grad(E)=7.165 E(BOND)=1369.400 E(ANGL)=35.810 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1279.130 E(ELEC)=-24554.512 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-20823.997 grad(E)=8.254 E(BOND)=1155.654 E(ANGL)=53.713 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1322.587 E(ELEC)=-24621.706 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21113.590 grad(E)=8.356 E(BOND)=695.537 E(ANGL)=220.265 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1369.431 E(ELEC)=-24664.578 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-21144.824 grad(E)=6.300 E(BOND)=782.727 E(ANGL)=105.408 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1356.291 E(ELEC)=-24655.005 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-21317.232 grad(E)=4.568 E(BOND)=399.436 E(ANGL)=71.594 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1396.954 E(ELEC)=-24450.971 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-21320.096 grad(E)=4.770 E(BOND)=356.835 E(ANGL)=75.235 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1403.276 E(ELEC)=-24421.197 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21398.320 grad(E)=4.985 E(BOND)=282.954 E(ANGL)=42.200 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1389.129 E(ELEC)=-24378.358 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21407.301 grad(E)=5.972 E(BOND)=255.591 E(ANGL)=46.494 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1383.056 E(ELEC)=-24358.197 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-21569.275 grad(E)=5.585 E(BOND)=303.127 E(ANGL)=42.943 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1352.497 E(ELEC)=-24533.598 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 861703 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0018 ----------------------- | Etotal =-21862.514 grad(E)=9.329 E(BOND)=933.336 E(ANGL)=206.499 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1260.627 E(ELEC)=-25528.731 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0005 ----------------------- | Etotal =-21917.340 grad(E)=6.923 E(BOND)=697.381 E(ANGL)=109.870 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1272.112 E(ELEC)=-25262.458 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-21941.402 grad(E)=11.538 E(BOND)=1295.943 E(ANGL)=251.325 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1278.872 E(ELEC)=-26033.296 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0005 ----------------------- | Etotal =-22134.296 grad(E)=6.597 E(BOND)=907.849 E(ANGL)=80.702 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1261.801 E(ELEC)=-25650.402 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-22297.512 grad(E)=5.430 E(BOND)=876.539 E(ANGL)=28.113 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1277.539 E(ELEC)=-25745.458 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-22300.810 grad(E)=5.115 E(BOND)=868.819 E(ANGL)=24.188 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1274.515 E(ELEC)=-25734.087 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-22406.811 grad(E)=4.615 E(BOND)=718.329 E(ANGL)=43.850 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1282.091 E(ELEC)=-25716.836 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0003 ----------------------- | Etotal =-22423.706 grad(E)=5.306 E(BOND)=650.714 E(ANGL)=79.202 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1287.335 E(ELEC)=-25706.711 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-22493.025 grad(E)=5.430 E(BOND)=353.419 E(ANGL)=62.069 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1271.953 E(ELEC)=-25446.220 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0002 ----------------------- | Etotal =-22508.978 grad(E)=4.481 E(BOND)=421.073 E(ANGL)=52.896 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1276.116 E(ELEC)=-25524.818 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-22568.564 grad(E)=4.356 E(BOND)=391.585 E(ANGL)=57.899 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1272.202 E(ELEC)=-25556.005 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-22601.958 grad(E)=5.674 E(BOND)=372.617 E(ANGL)=95.060 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1267.582 E(ELEC)=-25602.971 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-22763.403 grad(E)=5.507 E(BOND)=392.450 E(ANGL)=105.089 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1288.757 E(ELEC)=-25815.454 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0009 ----------------------- | Etotal =-22851.695 grad(E)=8.900 E(BOND)=580.122 E(ANGL)=251.103 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1374.191 E(ELEC)=-26322.866 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0003 ----------------------- | Etotal =-22883.419 grad(E)=7.143 E(BOND)=493.675 E(ANGL)=177.510 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1341.658 E(ELEC)=-26162.016 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-23039.426 grad(E)=6.402 E(BOND)=538.958 E(ANGL)=84.230 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1418.131 E(ELEC)=-26346.500 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-23057.860 grad(E)=5.050 E(BOND)=515.278 E(ANGL)=64.669 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1396.538 E(ELEC)=-26300.100 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-23134.960 grad(E)=4.374 E(BOND)=535.150 E(ANGL)=39.482 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1419.266 E(ELEC)=-26394.614 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-23147.084 grad(E)=4.919 E(BOND)=560.647 E(ANGL)=42.620 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1433.635 E(ELEC)=-26449.740 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 862437 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-23223.036 grad(E)=5.220 E(BOND)=706.711 E(ANGL)=70.564 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1475.878 E(ELEC)=-26741.943 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-23223.735 grad(E)=4.992 E(BOND)=691.095 E(ANGL)=63.979 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1471.943 E(ELEC)=-26716.507 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-23339.305 grad(E)=4.681 E(BOND)=642.181 E(ANGL)=77.552 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1471.632 E(ELEC)=-26796.426 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 8941 X-PLOR> vector do (refx=x) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refy=y) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refz=z) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3462 atoms have been selected out of 8941 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 8941 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 8941 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 8941 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 8941 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 8941 SELRPN: 0 atoms have been selected out of 8941 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 26823 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21813 exclusions, 7197 interactions(1-4) and 14616 GB exclusions NBONDS: found 862482 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 =-23339.305 grad(E)=4.681 E(BOND)=642.181 E(ANGL)=77.552 | | E(DIHE)=1217.194 E(IMPR)=0.018 E(VDW )=1471.632 E(ELEC)=-26796.426 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-23349.064 grad(E)=4.460 E(BOND)=636.736 E(ANGL)=74.191 | | E(DIHE)=1216.954 E(IMPR)=0.019 E(VDW )=1469.193 E(ELEC)=-26794.228 | | E(HARM)=0.001 E(CDIH)=11.088 E(NCS )=0.000 E(NOE )=36.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-23415.206 grad(E)=3.098 E(BOND)=600.663 E(ANGL)=51.750 | | E(DIHE)=1214.800 E(IMPR)=0.056 E(VDW )=1447.664 E(ELEC)=-26774.452 | | E(HARM)=0.123 E(CDIH)=8.851 E(NCS )=0.000 E(NOE )=35.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-23442.970 grad(E)=4.011 E(BOND)=588.033 E(ANGL)=43.500 | | E(DIHE)=1212.245 E(IMPR)=0.182 E(VDW )=1422.964 E(ELEC)=-26750.892 | | E(HARM)=0.529 E(CDIH)=7.020 E(NCS )=0.000 E(NOE )=33.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-23571.423 grad(E)=3.148 E(BOND)=542.121 E(ANGL)=55.529 | | E(DIHE)=1208.617 E(IMPR)=1.061 E(VDW )=1380.278 E(ELEC)=-26795.818 | | E(HARM)=1.797 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=28.817 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-23689.314 grad(E)=4.987 E(BOND)=543.048 E(ANGL)=117.297 | | E(DIHE)=1200.906 E(IMPR)=5.879 E(VDW )=1299.407 E(ELEC)=-26894.605 | | E(HARM)=8.763 E(CDIH)=9.596 E(NCS )=0.000 E(NOE )=20.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-23851.021 grad(E)=7.081 E(BOND)=590.407 E(ANGL)=291.132 | | E(DIHE)=1190.714 E(IMPR)=22.605 E(VDW )=1193.693 E(ELEC)=-27198.755 | | E(HARM)=31.189 E(CDIH)=14.985 E(NCS )=0.000 E(NOE )=13.009 | | 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= 8 ------ stepsize= -0.0002 ----------------------- | Etotal =-23873.005 grad(E)=5.097 E(BOND)=537.274 E(ANGL)=233.411 | | E(DIHE)=1193.059 E(IMPR)=17.262 E(VDW )=1217.191 E(ELEC)=-27121.415 | | E(HARM)=23.856 E(CDIH)=11.956 E(NCS )=0.000 E(NOE )=14.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-24044.469 grad(E)=4.145 E(BOND)=530.273 E(ANGL)=280.380 | | E(DIHE)=1185.790 E(IMPR)=33.885 E(VDW )=1144.938 E(ELEC)=-27290.789 | | E(HARM)=49.119 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=11.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-24045.151 grad(E)=3.898 E(BOND)=523.496 E(ANGL)=275.597 | | E(DIHE)=1186.165 E(IMPR)=32.743 E(VDW )=1148.624 E(ELEC)=-27280.901 | | E(HARM)=47.313 E(CDIH)=10.389 E(NCS )=0.000 E(NOE )=11.422 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-24150.006 grad(E)=3.437 E(BOND)=578.214 E(ANGL)=300.921 | | E(DIHE)=1182.387 E(IMPR)=40.303 E(VDW )=1125.989 E(ELEC)=-27456.040 | | E(HARM)=63.062 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=10.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-24150.611 grad(E)=3.681 E(BOND)=588.898 E(ANGL)=304.004 | | E(DIHE)=1182.089 E(IMPR)=40.973 E(VDW )=1124.339 E(ELEC)=-27470.325 | | E(HARM)=64.496 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=10.769 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-24246.713 grad(E)=3.386 E(BOND)=672.167 E(ANGL)=296.762 | | E(DIHE)=1181.229 E(IMPR)=45.135 E(VDW )=1123.556 E(ELEC)=-27658.581 | | E(HARM)=79.193 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=11.286 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-24247.003 grad(E)=3.554 E(BOND)=681.071 E(ANGL)=297.103 | | E(DIHE)=1181.183 E(IMPR)=45.408 E(VDW )=1123.606 E(ELEC)=-27669.479 | | E(HARM)=80.138 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=11.327 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-24325.910 grad(E)=3.563 E(BOND)=691.792 E(ANGL)=242.120 | | E(DIHE)=1180.368 E(IMPR)=46.263 E(VDW )=1136.749 E(ELEC)=-27732.728 | | E(HARM)=93.994 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=12.383 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-24326.704 grad(E)=3.263 E(BOND)=685.225 E(ANGL)=245.325 | | E(DIHE)=1180.426 E(IMPR)=46.132 E(VDW )=1135.430 E(ELEC)=-27726.994 | | E(HARM)=92.597 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=12.264 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-24412.021 grad(E)=2.933 E(BOND)=655.368 E(ANGL)=227.479 | | E(DIHE)=1180.185 E(IMPR)=44.649 E(VDW )=1143.057 E(ELEC)=-27782.349 | | E(HARM)=101.785 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=13.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-24421.714 grad(E)=3.856 E(BOND)=661.078 E(ANGL)=227.165 | | E(DIHE)=1180.220 E(IMPR)=44.332 E(VDW )=1147.347 E(ELEC)=-27808.518 | | E(HARM)=106.842 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=14.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-24514.158 grad(E)=3.054 E(BOND)=600.874 E(ANGL)=222.654 | | E(DIHE)=1182.108 E(IMPR)=42.899 E(VDW )=1158.881 E(ELEC)=-27869.441 | | E(HARM)=122.160 E(CDIH)=8.151 E(NCS )=0.000 E(NOE )=17.555 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-24514.230 grad(E)=2.980 E(BOND)=600.814 E(ANGL)=222.117 | | E(DIHE)=1182.043 E(IMPR)=42.903 E(VDW )=1158.500 E(ELEC)=-27867.785 | | E(HARM)=121.686 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=17.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-24567.513 grad(E)=2.859 E(BOND)=552.898 E(ANGL)=198.625 | | E(DIHE)=1181.952 E(IMPR)=41.615 E(VDW )=1166.910 E(ELEC)=-27864.988 | | E(HARM)=130.081 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-24567.516 grad(E)=2.876 E(BOND)=552.858 E(ANGL)=198.517 | | E(DIHE)=1181.952 E(IMPR)=41.608 E(VDW )=1166.974 E(ELEC)=-27864.969 | | E(HARM)=130.144 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=18.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-24634.508 grad(E)=2.551 E(BOND)=538.978 E(ANGL)=189.923 | | E(DIHE)=1180.581 E(IMPR)=40.577 E(VDW )=1176.115 E(ELEC)=-27923.527 | | E(HARM)=138.760 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=19.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-24643.346 grad(E)=3.435 E(BOND)=549.396 E(ANGL)=191.089 | | E(DIHE)=1179.910 E(IMPR)=40.283 E(VDW )=1181.472 E(ELEC)=-27953.842 | | E(HARM)=143.870 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=19.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 862706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-24734.331 grad(E)=2.771 E(BOND)=550.188 E(ANGL)=193.578 | | E(DIHE)=1177.483 E(IMPR)=39.968 E(VDW )=1199.588 E(ELEC)=-28079.101 | | E(HARM)=160.327 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=19.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-24738.099 grad(E)=3.306 E(BOND)=562.051 E(ANGL)=199.504 | | E(DIHE)=1176.912 E(IMPR)=40.100 E(VDW )=1204.665 E(ELEC)=-28110.475 | | E(HARM)=165.067 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=19.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-24800.658 grad(E)=3.768 E(BOND)=587.722 E(ANGL)=200.302 | | E(DIHE)=1173.035 E(IMPR)=41.506 E(VDW )=1219.219 E(ELEC)=-28236.625 | | E(HARM)=190.286 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=19.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-24806.590 grad(E)=2.861 E(BOND)=568.018 E(ANGL)=195.487 | | E(DIHE)=1173.869 E(IMPR)=41.031 E(VDW )=1215.485 E(ELEC)=-28207.908 | | E(HARM)=184.049 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=19.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-24866.330 grad(E)=2.459 E(BOND)=607.321 E(ANGL)=211.530 | | E(DIHE)=1170.261 E(IMPR)=42.523 E(VDW )=1217.272 E(ELEC)=-28337.059 | | E(HARM)=200.246 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=18.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-24868.243 grad(E)=2.883 E(BOND)=623.621 E(ANGL)=216.890 | | E(DIHE)=1169.522 E(IMPR)=42.930 E(VDW )=1217.880 E(ELEC)=-28364.676 | | E(HARM)=203.963 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=18.166 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-24936.345 grad(E)=2.859 E(BOND)=661.618 E(ANGL)=228.790 | | E(DIHE)=1166.256 E(IMPR)=45.917 E(VDW )=1221.366 E(ELEC)=-28507.298 | | E(HARM)=226.018 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=16.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-24937.064 grad(E)=3.156 E(BOND)=671.086 E(ANGL)=231.358 | | E(DIHE)=1165.903 E(IMPR)=46.329 E(VDW )=1221.917 E(ELEC)=-28523.549 | | E(HARM)=228.711 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=16.690 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-25020.763 grad(E)=2.793 E(BOND)=650.844 E(ANGL)=228.247 | | E(DIHE)=1162.147 E(IMPR)=50.801 E(VDW )=1228.069 E(ELEC)=-28618.526 | | E(HARM)=257.057 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=15.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25024.942 grad(E)=3.439 E(BOND)=658.067 E(ANGL)=231.596 | | E(DIHE)=1161.165 E(IMPR)=52.294 E(VDW )=1230.361 E(ELEC)=-28645.185 | | E(HARM)=265.656 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=15.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-25111.448 grad(E)=3.091 E(BOND)=629.524 E(ANGL)=271.748 | | E(DIHE)=1156.304 E(IMPR)=59.898 E(VDW )=1242.009 E(ELEC)=-28801.768 | | E(HARM)=308.377 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=15.676 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25111.484 grad(E)=3.031 E(BOND)=628.941 E(ANGL)=270.525 | | E(DIHE)=1156.395 E(IMPR)=59.727 E(VDW )=1241.723 E(ELEC)=-28798.633 | | E(HARM)=307.462 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=15.662 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-25168.019 grad(E)=3.161 E(BOND)=605.150 E(ANGL)=292.954 | | E(DIHE)=1154.500 E(IMPR)=64.740 E(VDW )=1253.357 E(ELEC)=-28901.368 | | E(HARM)=340.575 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=16.425 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-25169.103 grad(E)=2.782 E(BOND)=602.172 E(ANGL)=288.806 | | E(DIHE)=1154.712 E(IMPR)=64.086 E(VDW )=1251.815 E(ELEC)=-28888.939 | | E(HARM)=336.388 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=16.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 863439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-25229.202 grad(E)=2.367 E(BOND)=581.935 E(ANGL)=282.831 | | E(DIHE)=1153.211 E(IMPR)=66.441 E(VDW )=1257.088 E(ELEC)=-28951.696 | | E(HARM)=360.121 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=16.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-25233.663 grad(E)=2.989 E(BOND)=587.090 E(ANGL)=283.799 | | E(DIHE)=1152.722 E(IMPR)=67.410 E(VDW )=1259.300 E(ELEC)=-28974.123 | | E(HARM)=369.044 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=16.627 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 26823 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25602.707 grad(E)=3.081 E(BOND)=587.090 E(ANGL)=283.799 | | E(DIHE)=1152.722 E(IMPR)=67.410 E(VDW )=1259.300 E(ELEC)=-28974.123 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=16.627 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-25612.060 grad(E)=2.698 E(BOND)=582.662 E(ANGL)=283.458 | | E(DIHE)=1152.570 E(IMPR)=67.390 E(VDW )=1258.857 E(ELEC)=-28977.761 | | E(HARM)=0.003 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=16.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-25641.289 grad(E)=2.203 E(BOND)=581.938 E(ANGL)=284.499 | | E(DIHE)=1151.561 E(IMPR)=67.292 E(VDW )=1256.009 E(ELEC)=-29002.264 | | E(HARM)=0.172 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=16.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-25671.743 grad(E)=1.629 E(BOND)=580.371 E(ANGL)=275.783 | | E(DIHE)=1151.333 E(IMPR)=67.382 E(VDW )=1255.910 E(ELEC)=-29021.465 | | E(HARM)=0.411 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=15.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-25684.430 grad(E)=2.399 E(BOND)=595.124 E(ANGL)=269.757 | | E(DIHE)=1151.102 E(IMPR)=67.621 E(VDW )=1256.105 E(ELEC)=-29044.029 | | E(HARM)=0.974 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=15.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-25733.941 grad(E)=2.200 E(BOND)=602.415 E(ANGL)=261.738 | | E(DIHE)=1151.405 E(IMPR)=68.597 E(VDW )=1257.471 E(ELEC)=-29097.604 | | E(HARM)=2.998 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=14.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25735.074 grad(E)=2.549 E(BOND)=608.263 E(ANGL)=262.394 | | E(DIHE)=1151.474 E(IMPR)=68.851 E(VDW )=1257.879 E(ELEC)=-29106.976 | | E(HARM)=3.510 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=14.717 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-25780.123 grad(E)=2.546 E(BOND)=629.566 E(ANGL)=284.812 | | E(DIHE)=1149.865 E(IMPR)=71.566 E(VDW )=1254.093 E(ELEC)=-29198.373 | | E(HARM)=8.374 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=14.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-25780.646 grad(E)=2.290 E(BOND)=624.297 E(ANGL)=281.472 | | E(DIHE)=1150.012 E(IMPR)=71.251 E(VDW )=1254.331 E(ELEC)=-29189.542 | | E(HARM)=7.784 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=14.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-25822.140 grad(E)=1.958 E(BOND)=613.191 E(ANGL)=293.023 | | E(DIHE)=1149.050 E(IMPR)=73.646 E(VDW )=1256.803 E(ELEC)=-29238.957 | | E(HARM)=12.802 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=15.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25822.836 grad(E)=2.218 E(BOND)=615.515 E(ANGL)=295.593 | | E(DIHE)=1148.917 E(IMPR)=74.047 E(VDW )=1257.313 E(ELEC)=-29246.222 | | E(HARM)=13.687 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=15.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-25861.819 grad(E)=2.321 E(BOND)=596.871 E(ANGL)=302.529 | | E(DIHE)=1148.764 E(IMPR)=77.221 E(VDW )=1266.424 E(ELEC)=-29292.165 | | E(HARM)=21.318 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=15.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-25861.825 grad(E)=2.292 E(BOND)=596.736 E(ANGL)=302.371 | | E(DIHE)=1148.765 E(IMPR)=77.179 E(VDW )=1266.302 E(ELEC)=-29291.604 | | E(HARM)=21.211 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=15.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-25906.382 grad(E)=2.117 E(BOND)=586.481 E(ANGL)=317.018 | | E(DIHE)=1146.731 E(IMPR)=80.982 E(VDW )=1275.434 E(ELEC)=-29361.346 | | E(HARM)=31.233 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=15.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-25907.277 grad(E)=2.434 E(BOND)=589.181 E(ANGL)=320.721 | | E(DIHE)=1146.409 E(IMPR)=81.648 E(VDW )=1277.123 E(ELEC)=-29372.768 | | E(HARM)=33.135 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=15.502 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-25958.904 grad(E)=2.165 E(BOND)=577.010 E(ANGL)=335.850 | | E(DIHE)=1144.539 E(IMPR)=86.323 E(VDW )=1289.375 E(ELEC)=-29458.271 | | E(HARM)=48.345 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=15.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-25959.861 grad(E)=2.477 E(BOND)=579.743 E(ANGL)=339.937 | | E(DIHE)=1144.264 E(IMPR)=87.104 E(VDW )=1291.516 E(ELEC)=-29471.716 | | E(HARM)=51.087 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=15.439 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-26000.619 grad(E)=2.747 E(BOND)=603.332 E(ANGL)=362.961 | | E(DIHE)=1142.707 E(IMPR)=92.912 E(VDW )=1303.681 E(ELEC)=-29598.899 | | E(HARM)=73.552 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=15.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-26002.787 grad(E)=2.199 E(BOND)=591.786 E(ANGL)=357.063 | | E(DIHE)=1142.973 E(IMPR)=91.790 E(VDW )=1301.231 E(ELEC)=-29575.422 | | E(HARM)=69.016 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=15.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-26043.961 grad(E)=2.099 E(BOND)=621.679 E(ANGL)=370.152 | | E(DIHE)=1140.755 E(IMPR)=94.881 E(VDW )=1306.761 E(ELEC)=-29682.032 | | E(HARM)=84.886 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=14.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-26045.996 grad(E)=2.607 E(BOND)=637.379 E(ANGL)=374.933 | | E(DIHE)=1140.163 E(IMPR)=95.793 E(VDW )=1308.500 E(ELEC)=-29711.748 | | E(HARM)=89.695 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=14.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-26106.876 grad(E)=2.261 E(BOND)=655.586 E(ANGL)=384.108 | | E(DIHE)=1136.953 E(IMPR)=98.726 E(VDW )=1319.751 E(ELEC)=-29832.110 | | E(HARM)=112.860 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=13.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-26118.908 grad(E)=3.363 E(BOND)=689.068 E(ANGL)=395.866 | | E(DIHE)=1134.866 E(IMPR)=101.045 E(VDW )=1328.451 E(ELEC)=-29916.072 | | E(HARM)=131.023 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=13.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-26201.525 grad(E)=2.603 E(BOND)=690.030 E(ANGL)=412.980 | | E(DIHE)=1131.599 E(IMPR)=106.031 E(VDW )=1354.808 E(ELEC)=-30096.211 | | E(HARM)=181.137 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=13.463 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-26202.957 grad(E)=2.937 E(BOND)=697.861 E(ANGL)=417.496 | | E(DIHE)=1131.143 E(IMPR)=106.895 E(VDW )=1359.193 E(ELEC)=-30123.800 | | E(HARM)=189.632 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=13.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 864646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-26271.977 grad(E)=2.690 E(BOND)=673.945 E(ANGL)=440.561 | | E(DIHE)=1127.581 E(IMPR)=109.824 E(VDW )=1380.774 E(ELEC)=-30261.432 | | E(HARM)=239.717 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=13.451 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-26272.380 grad(E)=2.899 E(BOND)=675.863 E(ANGL)=443.324 | | E(DIHE)=1127.299 E(IMPR)=110.097 E(VDW )=1382.726 E(ELEC)=-30272.940 | | E(HARM)=244.203 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=13.461 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-26329.627 grad(E)=3.138 E(BOND)=639.480 E(ANGL)=448.111 | | E(DIHE)=1124.102 E(IMPR)=111.246 E(VDW )=1407.280 E(ELEC)=-30378.437 | | E(HARM)=301.659 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=13.667 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-26331.075 grad(E)=2.692 E(BOND)=637.269 E(ANGL)=446.158 | | E(DIHE)=1124.523 E(IMPR)=111.045 E(VDW )=1403.717 E(ELEC)=-30363.930 | | E(HARM)=293.375 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=13.618 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-26386.333 grad(E)=2.277 E(BOND)=616.835 E(ANGL)=437.547 | | E(DIHE)=1123.314 E(IMPR)=110.148 E(VDW )=1418.755 E(ELEC)=-30445.984 | | E(HARM)=336.178 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=13.885 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-26386.855 grad(E)=2.501 E(BOND)=618.723 E(ANGL)=437.437 | | E(DIHE)=1123.196 E(IMPR)=110.090 E(VDW )=1420.503 E(ELEC)=-30454.854 | | E(HARM)=341.027 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=13.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-26440.229 grad(E)=2.325 E(BOND)=621.824 E(ANGL)=428.398 | | E(DIHE)=1121.300 E(IMPR)=107.899 E(VDW )=1433.496 E(ELEC)=-30552.820 | | E(HARM)=382.757 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=14.318 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-26440.880 grad(E)=2.590 E(BOND)=626.414 E(ANGL)=428.348 | | E(DIHE)=1121.086 E(IMPR)=107.696 E(VDW )=1435.262 E(ELEC)=-30564.954 | | E(HARM)=388.184 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=14.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-26480.456 grad(E)=2.867 E(BOND)=638.811 E(ANGL)=405.885 | | E(DIHE)=1120.159 E(IMPR)=105.952 E(VDW )=1459.063 E(ELEC)=-30667.721 | | E(HARM)=437.613 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=15.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-26483.543 grad(E)=2.196 E(BOND)=628.212 E(ANGL)=408.371 | | E(DIHE)=1120.308 E(IMPR)=106.196 E(VDW )=1453.734 E(ELEC)=-30645.836 | | E(HARM)=426.682 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=15.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-26517.821 grad(E)=1.613 E(BOND)=630.718 E(ANGL)=394.341 | | E(DIHE)=1120.488 E(IMPR)=105.859 E(VDW )=1471.718 E(ELEC)=-30713.689 | | E(HARM)=453.967 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=15.721 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-26518.341 grad(E)=1.804 E(BOND)=634.169 E(ANGL)=393.121 | | E(DIHE)=1120.527 E(IMPR)=105.852 E(VDW )=1474.328 E(ELEC)=-30723.159 | | E(HARM)=457.911 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=15.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-26539.897 grad(E)=1.921 E(BOND)=650.096 E(ANGL)=383.679 | | E(DIHE)=1120.347 E(IMPR)=105.969 E(VDW )=1485.840 E(ELEC)=-30782.276 | | E(HARM)=476.880 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=16.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-26540.021 grad(E)=1.783 E(BOND)=647.696 E(ANGL)=384.094 | | E(DIHE)=1120.358 E(IMPR)=105.951 E(VDW )=1484.997 E(ELEC)=-30778.095 | | E(HARM)=475.503 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=16.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-26566.620 grad(E)=1.473 E(BOND)=656.700 E(ANGL)=377.150 | | E(DIHE)=1119.414 E(IMPR)=106.342 E(VDW )=1488.669 E(ELEC)=-30824.369 | | E(HARM)=489.807 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=16.423 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 8941 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 8941 atoms have been selected out of 8941 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3462 atoms have been selected out of 8941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33942 -7.53238 -12.36258 velocity [A/ps] : -0.00191 0.01470 0.00490 ang. mom. [amu A/ps] :-134207.31181-123946.13294 -69971.97695 kin. ener. [Kcal/mol] : 0.13017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33942 -7.53238 -12.36258 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)=-24404.874 E(kin)=2651.553 temperature=99.491 | | Etotal =-27056.427 grad(E)=1.525 E(BOND)=656.700 E(ANGL)=377.150 | | E(DIHE)=1119.414 E(IMPR)=106.342 E(VDW )=1488.669 E(ELEC)=-30824.369 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=16.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 865904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21971.539 E(kin)=2382.668 temperature=89.402 | | Etotal =-24354.207 grad(E)=16.109 E(BOND)=1434.239 E(ANGL)=926.418 | | E(DIHE)=1123.664 E(IMPR)=138.233 E(VDW )=1439.663 E(ELEC)=-30321.423 | | E(HARM)=878.475 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=21.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22874.233 E(kin)=2273.545 temperature=85.307 | | Etotal =-25147.778 grad(E)=13.257 E(BOND)=1134.063 E(ANGL)=784.946 | | E(DIHE)=1118.812 E(IMPR)=124.147 E(VDW )=1537.400 E(ELEC)=-30543.442 | | E(HARM)=669.244 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=21.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=777.762 E(kin)=276.834 temperature=10.387 | | Etotal =631.494 grad(E)=2.365 E(BOND)=143.468 E(ANGL)=128.457 | | E(DIHE)=2.632 E(IMPR)=8.441 E(VDW )=56.673 E(ELEC)=173.215 | | E(HARM)=303.336 E(CDIH)=1.252 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 | ------------------------------------------------------------------------------- NBONDS: found 867077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-22266.242 E(kin)=2696.591 temperature=101.181 | | Etotal =-24962.833 grad(E)=15.383 E(BOND)=1122.724 E(ANGL)=946.458 | | E(DIHE)=1122.857 E(IMPR)=152.617 E(VDW )=1668.902 E(ELEC)=-30818.564 | | E(HARM)=816.984 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=19.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22069.059 E(kin)=2725.310 temperature=102.258 | | Etotal =-24794.369 grad(E)=14.467 E(BOND)=1203.309 E(ANGL)=876.367 | | E(DIHE)=1120.652 E(IMPR)=150.469 E(VDW )=1529.153 E(ELEC)=-30608.295 | | E(HARM)=906.234 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=22.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.189 E(kin)=185.189 temperature=6.949 | | Etotal =209.855 grad(E)=1.564 E(BOND)=126.320 E(ANGL)=95.999 | | E(DIHE)=2.342 E(IMPR)=3.805 E(VDW )=72.545 E(ELEC)=165.978 | | E(HARM)=50.975 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=3.052 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-22471.646 E(kin)=2499.428 temperature=93.783 | | Etotal =-24971.074 grad(E)=13.862 E(BOND)=1168.686 E(ANGL)=830.656 | | E(DIHE)=1119.732 E(IMPR)=137.308 E(VDW )=1533.276 E(ELEC)=-30575.868 | | E(HARM)=787.739 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=21.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=684.952 E(kin)=326.326 temperature=12.244 | | Etotal =502.630 grad(E)=2.094 E(BOND)=139.530 E(ANGL)=122.262 | | E(DIHE)=2.656 E(IMPR)=14.700 E(VDW )=65.225 E(ELEC)=172.707 | | E(HARM)=247.682 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=2.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 866211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-22300.024 E(kin)=2790.068 temperature=104.688 | | Etotal =-25090.092 grad(E)=13.218 E(BOND)=1148.032 E(ANGL)=801.605 | | E(DIHE)=1135.771 E(IMPR)=161.617 E(VDW )=1470.585 E(ELEC)=-30661.002 | | E(HARM)=828.073 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=20.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22296.738 E(kin)=2673.263 temperature=100.305 | | Etotal =-24970.001 grad(E)=14.085 E(BOND)=1180.783 E(ANGL)=858.267 | | E(DIHE)=1127.034 E(IMPR)=154.831 E(VDW )=1572.664 E(ELEC)=-30686.054 | | E(HARM)=793.543 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=23.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.018 E(kin)=151.780 temperature=5.695 | | Etotal =145.910 grad(E)=1.275 E(BOND)=109.898 E(ANGL)=65.988 | | E(DIHE)=5.822 E(IMPR)=2.526 E(VDW )=68.854 E(ELEC)=60.221 | | E(HARM)=22.322 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=1.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22413.343 E(kin)=2557.373 temperature=95.957 | | Etotal =-24970.716 grad(E)=13.936 E(BOND)=1172.718 E(ANGL)=839.860 | | E(DIHE)=1122.166 E(IMPR)=143.149 E(VDW )=1546.406 E(ELEC)=-30612.597 | | E(HARM)=789.674 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=22.414 | | 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)=565.491 E(kin)=292.210 temperature=10.964 | | Etotal =418.953 grad(E)=1.865 E(BOND)=130.528 E(ANGL)=107.639 | | E(DIHE)=5.277 E(IMPR)=14.643 E(VDW )=69.002 E(ELEC)=154.246 | | E(HARM)=202.661 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=2.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 866062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22422.456 E(kin)=2575.954 temperature=96.654 | | Etotal =-24998.410 grad(E)=14.403 E(BOND)=1242.526 E(ANGL)=837.209 | | E(DIHE)=1135.955 E(IMPR)=150.717 E(VDW )=1553.491 E(ELEC)=-30772.626 | | E(HARM)=827.252 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=22.508 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22371.722 E(kin)=2683.255 temperature=100.680 | | Etotal =-25054.977 grad(E)=14.023 E(BOND)=1158.993 E(ANGL)=837.333 | | E(DIHE)=1135.236 E(IMPR)=160.107 E(VDW )=1517.272 E(ELEC)=-30716.662 | | E(HARM)=824.038 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=22.757 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.819 E(kin)=105.970 temperature=3.976 | | Etotal =100.756 grad(E)=0.732 E(BOND)=79.948 E(ANGL)=41.684 | | E(DIHE)=1.527 E(IMPR)=3.188 E(VDW )=31.926 E(ELEC)=46.784 | | E(HARM)=5.619 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=1.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22402.938 E(kin)=2588.843 temperature=97.138 | | Etotal =-24991.781 grad(E)=13.958 E(BOND)=1169.287 E(ANGL)=839.228 | | E(DIHE)=1125.434 E(IMPR)=147.389 E(VDW )=1539.122 E(ELEC)=-30638.613 | | E(HARM)=798.265 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=22.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=490.273 E(kin)=264.232 temperature=9.914 | | Etotal =368.117 grad(E)=1.656 E(BOND)=120.047 E(ANGL)=95.526 | | E(DIHE)=7.314 E(IMPR)=14.740 E(VDW )=63.126 E(ELEC)=142.904 | | E(HARM)=176.161 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=2.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33796 -7.53182 -12.36337 velocity [A/ps] : -0.01387 -0.00889 0.02228 ang. mom. [amu A/ps] :-171846.23781-161414.45779 -6761.56946 kin. ener. [Kcal/mol] : 0.41006 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: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3462 atoms have been selected out of 8941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33796 -7.53182 -12.36337 velocity [A/ps] : -0.00306 -0.00004 0.00467 ang. mom. [amu A/ps] : 178785.88951-216098.04487 259535.51467 kin. ener. [Kcal/mol] : 0.01663 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33796 -7.53182 -12.36337 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)=-20487.070 E(kin)=5338.592 temperature=200.313 | | Etotal =-25825.662 grad(E)=14.141 E(BOND)=1242.526 E(ANGL)=837.209 | | E(DIHE)=1135.955 E(IMPR)=150.717 E(VDW )=1553.491 E(ELEC)=-30772.626 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=22.508 | | 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 866444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16927.510 E(kin)=4943.683 temperature=185.496 | | Etotal =-21871.193 grad(E)=23.572 E(BOND)=2273.432 E(ANGL)=1595.445 | | E(DIHE)=1136.001 E(IMPR)=171.280 E(VDW )=1452.269 E(ELEC)=-30144.890 | | E(HARM)=1612.139 E(CDIH)=8.659 E(NCS )=0.000 E(NOE )=24.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18322.028 E(kin)=4747.194 temperature=178.123 | | Etotal =-23069.221 grad(E)=21.154 E(BOND)=1909.122 E(ANGL)=1355.842 | | E(DIHE)=1135.546 E(IMPR)=165.567 E(VDW )=1580.636 E(ELEC)=-30504.553 | | E(HARM)=1251.204 E(CDIH)=7.519 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 50 steps ----------------------- | E(kin)+E(total)=1148.481 E(kin)=338.427 temperature=12.698 | | Etotal =959.711 grad(E)=1.883 E(BOND)=198.420 E(ANGL)=171.048 | | E(DIHE)=2.151 E(IMPR)=7.504 E(VDW )=89.555 E(ELEC)=212.640 | | E(HARM)=543.846 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=4.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 867765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17123.716 E(kin)=5384.393 temperature=202.032 | | Etotal =-22508.108 grad(E)=23.241 E(BOND)=1997.955 E(ANGL)=1580.836 | | E(DIHE)=1119.644 E(IMPR)=170.083 E(VDW )=1739.402 E(ELEC)=-30566.475 | | E(HARM)=1412.170 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=27.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16950.372 E(kin)=5376.182 temperature=201.724 | | Etotal =-22326.553 grad(E)=22.673 E(BOND)=2083.149 E(ANGL)=1514.694 | | E(DIHE)=1129.635 E(IMPR)=175.862 E(VDW )=1578.497 E(ELEC)=-30359.799 | | E(HARM)=1512.719 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=30.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.791 E(kin)=188.733 temperature=7.082 | | Etotal =209.583 grad(E)=1.095 E(BOND)=127.327 E(ANGL)=107.948 | | E(DIHE)=7.194 E(IMPR)=5.376 E(VDW )=91.066 E(ELEC)=138.079 | | E(HARM)=43.808 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=3.448 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17636.200 E(kin)=5061.688 temperature=189.923 | | Etotal =-22697.887 grad(E)=21.913 E(BOND)=1996.135 E(ANGL)=1435.268 | | E(DIHE)=1132.590 E(IMPR)=170.714 E(VDW )=1579.567 E(ELEC)=-30432.176 | | E(HARM)=1381.961 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=30.103 | | 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 100 steps ----------------------- | E(kin)+E(total)=1064.523 E(kin)=417.113 temperature=15.651 | | Etotal =787.638 grad(E)=1.717 E(BOND)=188.050 E(ANGL)=163.596 | | E(DIHE)=6.077 E(IMPR)=8.313 E(VDW )=90.320 E(ELEC)=193.337 | | E(HARM)=407.359 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 867204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17095.904 E(kin)=5359.277 temperature=201.089 | | Etotal =-22455.181 grad(E)=22.427 E(BOND)=2087.060 E(ANGL)=1416.522 | | E(DIHE)=1130.959 E(IMPR)=167.195 E(VDW )=1536.899 E(ELEC)=-30303.560 | | E(HARM)=1465.114 E(CDIH)=12.609 E(NCS )=0.000 E(NOE )=32.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17142.457 E(kin)=5324.085 temperature=199.769 | | Etotal =-22466.542 grad(E)=22.438 E(BOND)=2062.122 E(ANGL)=1471.082 | | E(DIHE)=1125.635 E(IMPR)=168.498 E(VDW )=1602.142 E(ELEC)=-30364.008 | | E(HARM)=1426.754 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=32.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.148 E(kin)=149.009 temperature=5.591 | | Etotal =146.588 grad(E)=0.820 E(BOND)=116.190 E(ANGL)=75.213 | | E(DIHE)=6.151 E(IMPR)=1.211 E(VDW )=78.696 E(ELEC)=92.219 | | E(HARM)=24.624 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=2.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17471.619 E(kin)=5149.153 temperature=193.205 | | Etotal =-22620.772 grad(E)=22.088 E(BOND)=2018.131 E(ANGL)=1447.206 | | E(DIHE)=1130.272 E(IMPR)=169.976 E(VDW )=1587.092 E(ELEC)=-30409.453 | | E(HARM)=1396.892 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=30.863 | | 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 150 steps ----------------------- | E(kin)+E(total)=899.961 E(kin)=372.412 temperature=13.974 | | Etotal =657.753 grad(E)=1.501 E(BOND)=170.419 E(ANGL)=141.467 | | E(DIHE)=6.927 E(IMPR)=6.903 E(VDW )=87.270 E(ELEC)=169.667 | | E(HARM)=333.580 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=3.754 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 866863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17184.382 E(kin)=5439.996 temperature=204.118 | | Etotal =-22624.378 grad(E)=21.710 E(BOND)=1965.235 E(ANGL)=1395.016 | | E(DIHE)=1139.441 E(IMPR)=163.319 E(VDW )=1606.874 E(ELEC)=-30315.969 | | E(HARM)=1374.471 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=36.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17147.439 E(kin)=5347.468 temperature=200.646 | | Etotal =-22494.908 grad(E)=22.434 E(BOND)=2050.465 E(ANGL)=1473.126 | | E(DIHE)=1134.457 E(IMPR)=168.679 E(VDW )=1583.178 E(ELEC)=-30365.332 | | E(HARM)=1419.522 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=31.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.075 E(kin)=115.430 temperature=4.331 | | Etotal =112.184 grad(E)=0.652 E(BOND)=94.659 E(ANGL)=55.884 | | E(DIHE)=3.465 E(IMPR)=2.914 E(VDW )=24.287 E(ELEC)=62.008 | | E(HARM)=28.820 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=2.903 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17390.574 E(kin)=5198.732 temperature=195.066 | | Etotal =-22589.306 grad(E)=22.174 E(BOND)=2026.214 E(ANGL)=1453.686 | | E(DIHE)=1131.318 E(IMPR)=169.651 E(VDW )=1586.113 E(ELEC)=-30398.423 | | E(HARM)=1402.550 E(CDIH)=8.620 E(NCS )=0.000 E(NOE )=30.964 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=792.029 E(kin)=338.708 temperature=12.709 | | Etotal =574.975 grad(E)=1.348 E(BOND)=155.622 E(ANGL)=126.161 | | E(DIHE)=6.502 E(IMPR)=6.179 E(VDW )=76.566 E(ELEC)=151.382 | | E(HARM)=289.414 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=3.564 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33851 -7.52963 -12.36166 velocity [A/ps] : 0.00086 -0.01528 0.01489 ang. mom. [amu A/ps] : -36311.29917 341162.51722 202948.66847 kin. ener. [Kcal/mol] : 0.24353 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: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3462 atoms have been selected out of 8941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33851 -7.52963 -12.36166 velocity [A/ps] : 0.00478 -0.00285 -0.02796 ang. mom. [amu A/ps] : 52873.93245 95109.39091-179998.09726 kin. ener. [Kcal/mol] : 0.43427 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33851 -7.52963 -12.36166 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)=-16033.254 E(kin)=7965.595 temperature=298.883 | | Etotal =-23998.849 grad(E)=21.295 E(BOND)=1965.235 E(ANGL)=1395.016 | | E(DIHE)=1139.441 E(IMPR)=163.319 E(VDW )=1606.874 E(ELEC)=-30315.969 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=36.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 867145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11497.898 E(kin)=7673.624 temperature=287.928 | | Etotal =-19171.522 grad(E)=29.294 E(BOND)=3184.184 E(ANGL)=2075.160 | | E(DIHE)=1134.674 E(IMPR)=192.754 E(VDW )=1401.935 E(ELEC)=-29482.577 | | E(HARM)=2269.892 E(CDIH)=13.938 E(NCS )=0.000 E(NOE )=38.517 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13356.868 E(kin)=7251.937 temperature=272.105 | | Etotal =-20608.805 grad(E)=27.093 E(BOND)=2755.223 E(ANGL)=1905.708 | | E(DIHE)=1139.472 E(IMPR)=175.292 E(VDW )=1577.008 E(ELEC)=-29961.789 | | E(HARM)=1749.914 E(CDIH)=11.611 E(NCS )=0.000 E(NOE )=38.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1473.268 E(kin)=378.698 temperature=14.209 | | Etotal =1262.419 grad(E)=1.700 E(BOND)=241.411 E(ANGL)=178.449 | | E(DIHE)=5.005 E(IMPR)=10.176 E(VDW )=133.896 E(ELEC)=305.255 | | E(HARM)=766.150 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=2.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 868564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11697.696 E(kin)=7964.974 temperature=298.860 | | Etotal =-19662.670 grad(E)=29.401 E(BOND)=2975.047 E(ANGL)=2231.698 | | E(DIHE)=1118.152 E(IMPR)=193.876 E(VDW )=1709.441 E(ELEC)=-29971.753 | | E(HARM)=2023.586 E(CDIH)=17.319 E(NCS )=0.000 E(NOE )=39.964 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11533.246 E(kin)=8038.023 temperature=301.601 | | Etotal =-19571.269 grad(E)=28.782 E(BOND)=3018.531 E(ANGL)=2122.356 | | E(DIHE)=1129.511 E(IMPR)=194.708 E(VDW )=1543.983 E(ELEC)=-29705.359 | | E(HARM)=2077.232 E(CDIH)=12.279 E(NCS )=0.000 E(NOE )=35.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.985 E(kin)=155.539 temperature=5.836 | | Etotal =181.496 grad(E)=0.749 E(BOND)=125.297 E(ANGL)=98.942 | | E(DIHE)=5.498 E(IMPR)=4.802 E(VDW )=108.606 E(ELEC)=177.319 | | E(HARM)=47.441 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=3.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12445.057 E(kin)=7644.980 temperature=286.853 | | Etotal =-20090.037 grad(E)=27.938 E(BOND)=2886.877 E(ANGL)=2014.032 | | E(DIHE)=1134.492 E(IMPR)=185.000 E(VDW )=1560.495 E(ELEC)=-29833.574 | | E(HARM)=1913.573 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=37.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1385.678 E(kin)=488.145 temperature=18.316 | | Etotal =1040.405 grad(E)=1.562 E(BOND)=233.071 E(ANGL)=180.419 | | E(DIHE)=7.242 E(IMPR)=12.552 E(VDW )=123.022 E(ELEC)=280.625 | | E(HARM)=566.924 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=3.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 867680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11636.668 E(kin)=7941.519 temperature=297.980 | | Etotal =-19578.188 grad(E)=28.760 E(BOND)=2957.079 E(ANGL)=2083.267 | | E(DIHE)=1140.931 E(IMPR)=177.443 E(VDW )=1550.879 E(ELEC)=-29603.718 | | E(HARM)=2068.041 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=35.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11673.917 E(kin)=7981.963 temperature=299.497 | | Etotal =-19655.880 grad(E)=28.645 E(BOND)=2990.056 E(ANGL)=2098.815 | | E(DIHE)=1133.289 E(IMPR)=184.656 E(VDW )=1617.414 E(ELEC)=-29734.825 | | E(HARM)=2004.065 E(CDIH)=11.522 E(NCS )=0.000 E(NOE )=39.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.218 E(kin)=124.382 temperature=4.667 | | Etotal =124.732 grad(E)=0.671 E(BOND)=111.299 E(ANGL)=87.444 | | E(DIHE)=6.878 E(IMPR)=5.844 E(VDW )=58.988 E(ELEC)=104.975 | | E(HARM)=39.014 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=6.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12188.010 E(kin)=7757.308 temperature=291.068 | | Etotal =-19945.318 grad(E)=28.173 E(BOND)=2921.270 E(ANGL)=2042.293 | | E(DIHE)=1134.091 E(IMPR)=184.885 E(VDW )=1579.468 E(ELEC)=-29800.658 | | E(HARM)=1943.737 E(CDIH)=11.804 E(NCS )=0.000 E(NOE )=37.792 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1188.429 E(kin)=435.027 temperature=16.323 | | Etotal =876.756 grad(E)=1.374 E(BOND)=206.663 E(ANGL)=160.770 | | E(DIHE)=7.145 E(IMPR)=10.791 E(VDW )=109.404 E(ELEC)=241.538 | | E(HARM)=465.398 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=4.508 | | 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 867388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11921.012 E(kin)=8241.271 temperature=309.227 | | Etotal =-20162.283 grad(E)=27.224 E(BOND)=2769.895 E(ANGL)=1911.895 | | E(DIHE)=1160.760 E(IMPR)=181.844 E(VDW )=1623.282 E(ELEC)=-29780.804 | | E(HARM)=1906.356 E(CDIH)=20.519 E(NCS )=0.000 E(NOE )=43.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11765.096 E(kin)=8048.907 temperature=302.009 | | Etotal =-19814.003 grad(E)=28.518 E(BOND)=2964.740 E(ANGL)=2063.996 | | E(DIHE)=1147.821 E(IMPR)=178.840 E(VDW )=1560.678 E(ELEC)=-29793.895 | | E(HARM)=2010.957 E(CDIH)=13.705 E(NCS )=0.000 E(NOE )=39.157 | | 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)=107.179 E(kin)=119.871 temperature=4.498 | | Etotal =162.881 grad(E)=0.722 E(BOND)=111.780 E(ANGL)=83.390 | | E(DIHE)=7.215 E(IMPR)=2.923 E(VDW )=34.645 E(ELEC)=96.754 | | E(HARM)=65.321 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=5.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12082.282 E(kin)=7830.208 temperature=293.803 | | Etotal =-19912.489 grad(E)=28.260 E(BOND)=2932.137 E(ANGL)=2047.718 | | E(DIHE)=1137.523 E(IMPR)=183.374 E(VDW )=1574.770 E(ELEC)=-29798.967 | | E(HARM)=1960.542 E(CDIH)=12.279 E(NCS )=0.000 E(NOE )=38.133 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1046.748 E(kin)=401.836 temperature=15.078 | | Etotal =765.762 grad(E)=1.252 E(BOND)=188.442 E(ANGL)=145.643 | | E(DIHE)=9.309 E(IMPR)=9.814 E(VDW )=96.661 E(ELEC)=214.719 | | E(HARM)=405.414 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=4.885 | | 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] : 5.34006 -7.53128 -12.36336 velocity [A/ps] : -0.01746 0.01915 -0.00019 ang. mom. [amu A/ps] : -52224.15256 -81095.18487 207642.86936 kin. ener. [Kcal/mol] : 0.35871 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: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3462 atoms have been selected out of 8941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.34006 -7.53128 -12.36336 velocity [A/ps] : 0.00258 0.01118 -0.02275 ang. mom. [amu A/ps] : 22127.31195 453607.34834 228028.49648 kin. ener. [Kcal/mol] : 0.34676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.34006 -7.53128 -12.36336 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)=-11361.382 E(kin)=10707.257 temperature=401.755 | | Etotal =-22068.639 grad(E)=26.723 E(BOND)=2769.895 E(ANGL)=1911.895 | | E(DIHE)=1160.760 E(IMPR)=181.844 E(VDW )=1623.282 E(ELEC)=-29780.804 | | E(HARM)=0.000 E(CDIH)=20.519 E(NCS )=0.000 E(NOE )=43.971 | | 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 868471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6036.746 E(kin)=10315.749 temperature=387.065 | | Etotal =-16352.494 grad(E)=33.801 E(BOND)=4019.125 E(ANGL)=2725.969 | | E(DIHE)=1154.596 E(IMPR)=222.766 E(VDW )=1353.405 E(ELEC)=-28827.035 | | E(HARM)=2951.483 E(CDIH)=12.904 E(NCS )=0.000 E(NOE )=34.294 | | 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)=-8329.159 E(kin)=9784.480 temperature=367.131 | | Etotal =-18113.639 grad(E)=31.728 E(BOND)=3564.335 E(ANGL)=2513.091 | | E(DIHE)=1154.432 E(IMPR)=203.528 E(VDW )=1564.979 E(ELEC)=-29444.540 | | E(HARM)=2264.896 E(CDIH)=18.486 E(NCS )=0.000 E(NOE )=47.155 | | 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)=1777.206 E(kin)=420.060 temperature=15.761 | | Etotal =1586.728 grad(E)=1.704 E(BOND)=275.946 E(ANGL)=217.550 | | E(DIHE)=3.273 E(IMPR)=11.772 E(VDW )=130.851 E(ELEC)=347.457 | | E(HARM)=997.156 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=8.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 869113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6129.089 E(kin)=10663.493 temperature=400.113 | | Etotal =-16792.581 grad(E)=34.355 E(BOND)=3960.462 E(ANGL)=2842.399 | | E(DIHE)=1136.621 E(IMPR)=214.803 E(VDW )=1705.239 E(ELEC)=-29337.094 | | E(HARM)=2619.653 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=50.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6000.630 E(kin)=10687.910 temperature=401.029 | | Etotal =-16688.540 grad(E)=33.590 E(BOND)=3903.476 E(ANGL)=2773.192 | | E(DIHE)=1142.663 E(IMPR)=223.432 E(VDW )=1535.906 E(ELEC)=-29011.262 | | E(HARM)=2682.829 E(CDIH)=17.787 E(NCS )=0.000 E(NOE )=43.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.048 E(kin)=168.344 temperature=6.317 | | Etotal =186.565 grad(E)=0.784 E(BOND)=129.200 E(ANGL)=120.523 | | E(DIHE)=5.838 E(IMPR)=3.175 E(VDW )=106.424 E(ELEC)=163.379 | | E(HARM)=85.283 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=5.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7164.894 E(kin)=10236.195 temperature=384.080 | | Etotal =-17401.089 grad(E)=32.659 E(BOND)=3733.905 E(ANGL)=2643.141 | | E(DIHE)=1148.548 E(IMPR)=213.480 E(VDW )=1550.442 E(ELEC)=-29227.901 | | E(HARM)=2473.863 E(CDIH)=18.137 E(NCS )=0.000 E(NOE )=45.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1713.746 E(kin)=553.572 temperature=20.771 | | Etotal =1335.658 grad(E)=1.621 E(BOND)=274.178 E(ANGL)=218.723 | | E(DIHE)=7.551 E(IMPR)=13.167 E(VDW )=120.147 E(ELEC)=347.335 | | E(HARM)=737.878 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=6.963 | | 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 868673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6234.664 E(kin)=10602.077 temperature=397.808 | | Etotal =-16836.742 grad(E)=33.440 E(BOND)=3833.781 E(ANGL)=2779.169 | | E(DIHE)=1143.096 E(IMPR)=227.008 E(VDW )=1504.946 E(ELEC)=-28980.656 | | E(HARM)=2602.627 E(CDIH)=14.630 E(NCS )=0.000 E(NOE )=38.658 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6265.923 E(kin)=10672.611 temperature=400.455 | | Etotal =-16938.534 grad(E)=33.317 E(BOND)=3862.565 E(ANGL)=2724.219 | | E(DIHE)=1142.245 E(IMPR)=210.094 E(VDW )=1594.620 E(ELEC)=-29104.608 | | E(HARM)=2568.397 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=48.885 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.211 E(kin)=141.155 temperature=5.296 | | Etotal =138.611 grad(E)=0.700 E(BOND)=103.055 E(ANGL)=108.005 | | E(DIHE)=3.398 E(IMPR)=6.613 E(VDW )=74.337 E(ELEC)=117.417 | | E(HARM)=29.572 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=8.004 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6865.237 E(kin)=10381.667 temperature=389.538 | | Etotal =-17246.904 grad(E)=32.878 E(BOND)=3776.792 E(ANGL)=2670.167 | | E(DIHE)=1146.447 E(IMPR)=212.351 E(VDW )=1565.168 E(ELEC)=-29186.803 | | E(HARM)=2505.374 E(CDIH)=17.107 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1462.226 E(kin)=503.250 temperature=18.883 | | Etotal =1115.021 grad(E)=1.418 E(BOND)=239.446 E(ANGL)=192.983 | | E(DIHE)=7.120 E(IMPR)=11.520 E(VDW )=109.084 E(ELEC)=297.324 | | E(HARM)=604.362 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=7.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 868050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6359.895 E(kin)=11007.003 temperature=413.002 | | Etotal =-17366.898 grad(E)=31.889 E(BOND)=3590.958 E(ANGL)=2594.881 | | E(DIHE)=1165.811 E(IMPR)=219.860 E(VDW )=1594.190 E(ELEC)=-29071.743 | | E(HARM)=2473.799 E(CDIH)=12.936 E(NCS )=0.000 E(NOE )=52.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6296.209 E(kin)=10690.080 temperature=401.110 | | Etotal =-16986.289 grad(E)=33.258 E(BOND)=3839.218 E(ANGL)=2736.180 | | E(DIHE)=1160.476 E(IMPR)=214.839 E(VDW )=1534.730 E(ELEC)=-29132.085 | | E(HARM)=2597.909 E(CDIH)=16.846 E(NCS )=0.000 E(NOE )=45.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.233 E(kin)=132.188 temperature=4.960 | | Etotal =140.370 grad(E)=0.692 E(BOND)=118.055 E(ANGL)=102.135 | | E(DIHE)=9.562 E(IMPR)=10.420 E(VDW )=49.002 E(ELEC)=113.123 | | E(HARM)=54.327 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=4.185 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6722.980 E(kin)=10458.770 temperature=392.431 | | Etotal =-17181.750 grad(E)=32.973 E(BOND)=3792.398 E(ANGL)=2686.671 | | E(DIHE)=1149.954 E(IMPR)=212.973 E(VDW )=1557.559 E(ELEC)=-29173.124 | | E(HARM)=2528.508 E(CDIH)=17.042 E(NCS )=0.000 E(NOE )=46.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1290.281 E(kin)=460.596 temperature=17.282 | | Etotal =974.739 grad(E)=1.286 E(BOND)=217.292 E(ANGL)=177.078 | | E(DIHE)=9.888 E(IMPR)=11.307 E(VDW )=98.481 E(ELEC)=264.692 | | E(HARM)=525.626 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=6.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33897 -7.53160 -12.36534 velocity [A/ps] : -0.01614 -0.00955 0.01560 ang. mom. [amu A/ps] : 83257.32675 -9877.27436 93807.59239 kin. ener. [Kcal/mol] : 0.31799 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: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3462 atoms have been selected out of 8941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33897 -7.53160 -12.36534 velocity [A/ps] : 0.01476 0.00513 0.04051 ang. mom. [amu A/ps] : 426835.98923-574595.02629 172050.26538 kin. ener. [Kcal/mol] : 1.00736 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33897 -7.53160 -12.36534 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)=-6460.247 E(kin)=13380.450 temperature=502.058 | | Etotal =-19840.697 grad(E)=31.386 E(BOND)=3590.958 E(ANGL)=2594.881 | | E(DIHE)=1165.811 E(IMPR)=219.860 E(VDW )=1594.190 E(ELEC)=-29071.743 | | E(HARM)=0.000 E(CDIH)=12.936 E(NCS )=0.000 E(NOE )=52.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 868509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-504.543 E(kin)=12991.150 temperature=487.451 | | Etotal =-13495.693 grad(E)=38.026 E(BOND)=4974.037 E(ANGL)=3307.761 | | E(DIHE)=1141.487 E(IMPR)=249.810 E(VDW )=1229.986 E(ELEC)=-28168.158 | | E(HARM)=3693.757 E(CDIH)=15.052 E(NCS )=0.000 E(NOE )=60.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3175.545 E(kin)=12344.261 temperature=463.178 | | Etotal =-15519.806 grad(E)=35.750 E(BOND)=4389.471 E(ANGL)=3089.396 | | E(DIHE)=1155.903 E(IMPR)=230.660 E(VDW )=1518.873 E(ELEC)=-28748.126 | | E(HARM)=2769.481 E(CDIH)=20.213 E(NCS )=0.000 E(NOE )=54.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2017.292 E(kin)=455.469 temperature=17.090 | | Etotal =1858.259 grad(E)=1.635 E(BOND)=306.075 E(ANGL)=230.187 | | E(DIHE)=10.591 E(IMPR)=9.906 E(VDW )=197.120 E(ELEC)=387.472 | | E(HARM)=1256.178 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=6.163 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 869475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-756.641 E(kin)=13193.204 temperature=495.032 | | Etotal =-13949.845 grad(E)=38.324 E(BOND)=4891.040 E(ANGL)=3440.815 | | E(DIHE)=1116.122 E(IMPR)=228.691 E(VDW )=1621.661 E(ELEC)=-28526.656 | | E(HARM)=3203.375 E(CDIH)=12.411 E(NCS )=0.000 E(NOE )=62.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-607.776 E(kin)=13374.511 temperature=501.835 | | Etotal =-13982.288 grad(E)=37.575 E(BOND)=4782.076 E(ANGL)=3361.534 | | E(DIHE)=1134.241 E(IMPR)=234.365 E(VDW )=1380.177 E(ELEC)=-28184.256 | | E(HARM)=3238.352 E(CDIH)=19.724 E(NCS )=0.000 E(NOE )=51.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.451 E(kin)=151.347 temperature=5.679 | | Etotal =204.699 grad(E)=0.558 E(BOND)=163.584 E(ANGL)=95.452 | | E(DIHE)=6.695 E(IMPR)=5.744 E(VDW )=105.108 E(ELEC)=158.100 | | E(HARM)=157.842 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=6.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1891.661 E(kin)=12859.386 temperature=482.507 | | Etotal =-14751.047 grad(E)=36.662 E(BOND)=4585.774 E(ANGL)=3225.465 | | E(DIHE)=1145.072 E(IMPR)=232.512 E(VDW )=1449.525 E(ELEC)=-28466.191 | | E(HARM)=3003.916 E(CDIH)=19.969 E(NCS )=0.000 E(NOE )=52.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1922.007 E(kin)=616.873 temperature=23.146 | | Etotal =1529.217 grad(E)=1.525 E(BOND)=314.254 E(ANGL)=222.628 | | E(DIHE)=13.993 E(IMPR)=8.306 E(VDW )=172.514 E(ELEC)=408.721 | | E(HARM)=925.423 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=6.338 | | 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 870114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-662.379 E(kin)=13391.301 temperature=502.465 | | Etotal =-14053.680 grad(E)=37.549 E(BOND)=4717.047 E(ANGL)=3287.159 | | E(DIHE)=1150.161 E(IMPR)=255.315 E(VDW )=1418.899 E(ELEC)=-28103.543 | | E(HARM)=3147.094 E(CDIH)=25.025 E(NCS )=0.000 E(NOE )=49.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-710.539 E(kin)=13312.756 temperature=499.518 | | Etotal =-14023.295 grad(E)=37.496 E(BOND)=4751.965 E(ANGL)=3316.503 | | E(DIHE)=1129.405 E(IMPR)=241.848 E(VDW )=1601.929 E(ELEC)=-28346.366 | | E(HARM)=3204.051 E(CDIH)=19.590 E(NCS )=0.000 E(NOE )=57.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.961 E(kin)=134.901 temperature=5.062 | | Etotal =145.533 grad(E)=0.616 E(BOND)=126.806 E(ANGL)=89.915 | | E(DIHE)=10.514 E(IMPR)=8.341 E(VDW )=81.598 E(ELEC)=105.598 | | E(HARM)=28.961 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=7.306 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1497.953 E(kin)=13010.510 temperature=488.177 | | Etotal =-14508.463 grad(E)=36.940 E(BOND)=4641.171 E(ANGL)=3255.811 | | E(DIHE)=1139.850 E(IMPR)=235.624 E(VDW )=1500.327 E(ELEC)=-28426.249 | | E(HARM)=3070.628 E(CDIH)=19.843 E(NCS )=0.000 E(NOE )=54.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1665.483 E(kin)=552.658 temperature=20.737 | | Etotal =1297.597 grad(E)=1.353 E(BOND)=278.091 E(ANGL)=193.853 | | E(DIHE)=14.897 E(IMPR)=9.410 E(VDW )=164.990 E(ELEC)=343.913 | | E(HARM)=761.656 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=7.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 868433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-914.394 E(kin)=13544.650 temperature=508.219 | | Etotal =-14459.044 grad(E)=36.489 E(BOND)=4557.995 E(ANGL)=3226.650 | | E(DIHE)=1157.669 E(IMPR)=246.333 E(VDW )=1490.121 E(ELEC)=-28304.757 | | E(HARM)=3094.402 E(CDIH)=26.850 E(NCS )=0.000 E(NOE )=45.693 | | 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)=-829.269 E(kin)=13369.172 temperature=501.635 | | Etotal =-14198.441 grad(E)=37.376 E(BOND)=4714.376 E(ANGL)=3298.015 | | E(DIHE)=1153.102 E(IMPR)=250.958 E(VDW )=1419.220 E(ELEC)=-28284.126 | | E(HARM)=3179.835 E(CDIH)=20.157 E(NCS )=0.000 E(NOE )=50.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.189 E(kin)=114.896 temperature=4.311 | | Etotal =119.680 grad(E)=0.536 E(BOND)=130.025 E(ANGL)=95.113 | | E(DIHE)=5.824 E(IMPR)=5.929 E(VDW )=34.892 E(ELEC)=110.669 | | E(HARM)=45.140 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=5.897 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1330.782 E(kin)=13100.175 temperature=491.541 | | Etotal =-14430.957 grad(E)=37.049 E(BOND)=4659.472 E(ANGL)=3266.362 | | E(DIHE)=1143.163 E(IMPR)=239.458 E(VDW )=1480.050 E(ELEC)=-28390.718 | | E(HARM)=3097.930 E(CDIH)=19.921 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 200 steps ----------------------- | E(kin)+E(total)=1471.488 E(kin)=506.452 temperature=19.003 | | Etotal =1133.323 grad(E)=1.217 E(BOND)=251.461 E(ANGL)=175.442 | | E(DIHE)=14.417 E(IMPR)=10.922 E(VDW )=148.169 E(ELEC)=309.122 | | E(HARM)=661.691 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=7.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.04906 0.04002 0.01027 ang. mom. [amu A/ps] :-424527.62284 279931.37826-310481.96654 kin. ener. [Kcal/mol] : 2.19792 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: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8941 SELRPN: 0 atoms have been selected out of 8941 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.02135 -0.03947 0.00655 ang. mom. [amu A/ps] :-110782.08732 103014.51577-355749.31512 kin. ener. [Kcal/mol] : 1.09873 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 21813 exclusions, 7197 interactions(1-4) and 14616 GB exclusions NBONDS: found 868218 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)=-1901.245 E(kin)=13336.863 temperature=500.422 | | Etotal =-15238.108 grad(E)=36.071 E(BOND)=4557.995 E(ANGL)=3226.650 | | E(DIHE)=3473.007 E(IMPR)=246.333 E(VDW )=1490.121 E(ELEC)=-28304.757 | | E(HARM)=0.000 E(CDIH)=26.850 E(NCS )=0.000 E(NOE )=45.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 868014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1457.414 E(kin)=13332.132 temperature=500.245 | | Etotal =-14789.546 grad(E)=36.535 E(BOND)=4481.380 E(ANGL)=3605.444 | | E(DIHE)=2924.078 E(IMPR)=273.367 E(VDW )=1158.614 E(ELEC)=-27330.258 | | E(HARM)=0.000 E(CDIH)=23.054 E(NCS )=0.000 E(NOE )=74.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1587.850 E(kin)=13271.514 temperature=497.970 | | Etotal =-14859.364 grad(E)=36.360 E(BOND)=4566.129 E(ANGL)=3466.631 | | E(DIHE)=3144.070 E(IMPR)=261.411 E(VDW )=1474.215 E(ELEC)=-27856.772 | | E(HARM)=0.000 E(CDIH)=22.278 E(NCS )=0.000 E(NOE )=62.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=221.278 E(kin)=147.606 temperature=5.538 | | Etotal =235.471 grad(E)=0.327 E(BOND)=110.841 E(ANGL)=118.963 | | E(DIHE)=144.195 E(IMPR)=12.000 E(VDW )=189.271 E(ELEC)=369.491 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=10.717 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 869414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 874445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2003.776 E(kin)=13283.452 temperature=498.418 | | Etotal =-15287.227 grad(E)=36.459 E(BOND)=4429.533 E(ANGL)=3734.796 | | E(DIHE)=2795.388 E(IMPR)=305.022 E(VDW )=866.285 E(ELEC)=-27535.471 | | E(HARM)=0.000 E(CDIH)=30.906 E(NCS )=0.000 E(NOE )=86.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1769.318 E(kin)=13393.946 temperature=502.564 | | Etotal =-15163.264 grad(E)=36.211 E(BOND)=4488.967 E(ANGL)=3614.070 | | E(DIHE)=2821.076 E(IMPR)=292.394 E(VDW )=959.448 E(ELEC)=-27449.916 | | E(HARM)=0.000 E(CDIH)=29.153 E(NCS )=0.000 E(NOE )=81.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.656 E(kin)=96.301 temperature=3.613 | | Etotal =176.956 grad(E)=0.318 E(BOND)=110.151 E(ANGL)=70.456 | | E(DIHE)=39.745 E(IMPR)=8.568 E(VDW )=99.223 E(ELEC)=59.383 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=7.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1678.584 E(kin)=13332.730 temperature=500.267 | | Etotal =-15011.314 grad(E)=36.286 E(BOND)=4527.548 E(ANGL)=3540.350 | | E(DIHE)=2982.573 E(IMPR)=276.902 E(VDW )=1216.831 E(ELEC)=-27653.344 | | E(HARM)=0.000 E(CDIH)=25.716 E(NCS )=0.000 E(NOE )=72.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=218.220 E(kin)=138.846 temperature=5.210 | | Etotal =257.815 grad(E)=0.331 E(BOND)=117.039 E(ANGL)=122.445 | | E(DIHE)=193.047 E(IMPR)=18.673 E(VDW )=298.464 E(ELEC)=333.778 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=13.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 875869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2348.700 E(kin)=13412.399 temperature=503.257 | | Etotal =-15761.098 grad(E)=35.876 E(BOND)=4284.514 E(ANGL)=3627.400 | | E(DIHE)=2695.611 E(IMPR)=332.378 E(VDW )=1098.985 E(ELEC)=-27902.436 | | E(HARM)=0.000 E(CDIH)=32.598 E(NCS )=0.000 E(NOE )=69.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2216.520 E(kin)=13372.037 temperature=501.742 | | Etotal =-15588.557 grad(E)=35.838 E(BOND)=4405.326 E(ANGL)=3585.447 | | E(DIHE)=2748.071 E(IMPR)=327.534 E(VDW )=958.087 E(ELEC)=-27720.223 | | E(HARM)=0.000 E(CDIH)=27.541 E(NCS )=0.000 E(NOE )=79.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.925 E(kin)=101.652 temperature=3.814 | | Etotal =133.399 grad(E)=0.436 E(BOND)=100.655 E(ANGL)=74.076 | | E(DIHE)=27.524 E(IMPR)=10.735 E(VDW )=62.638 E(ELEC)=118.372 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=5.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1857.896 E(kin)=13345.832 temperature=500.759 | | Etotal =-15203.728 grad(E)=36.137 E(BOND)=4486.807 E(ANGL)=3555.383 | | E(DIHE)=2904.406 E(IMPR)=293.780 E(VDW )=1130.583 E(ELEC)=-27675.637 | | E(HARM)=0.000 E(CDIH)=26.324 E(NCS )=0.000 E(NOE )=74.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=315.247 E(kin)=128.995 temperature=4.840 | | Etotal =352.549 grad(E)=0.425 E(BOND)=125.812 E(ANGL)=110.798 | | E(DIHE)=193.178 E(IMPR)=28.992 E(VDW )=274.904 E(ELEC)=282.731 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=11.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 882774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2710.119 E(kin)=13370.964 temperature=501.702 | | Etotal =-16081.083 grad(E)=35.556 E(BOND)=4376.449 E(ANGL)=3596.030 | | E(DIHE)=2662.704 E(IMPR)=335.422 E(VDW )=1194.118 E(ELEC)=-28374.018 | | E(HARM)=0.000 E(CDIH)=27.701 E(NCS )=0.000 E(NOE )=100.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.345 E(kin)=13369.114 temperature=501.632 | | Etotal =-15884.459 grad(E)=35.614 E(BOND)=4376.894 E(ANGL)=3631.640 | | E(DIHE)=2677.210 E(IMPR)=337.136 E(VDW )=1141.788 E(ELEC)=-28160.600 | | E(HARM)=0.000 E(CDIH)=27.815 E(NCS )=0.000 E(NOE )=83.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.292 E(kin)=92.214 temperature=3.460 | | Etotal =153.819 grad(E)=0.410 E(BOND)=88.010 E(ANGL)=66.844 | | E(DIHE)=17.942 E(IMPR)=6.142 E(VDW )=28.315 E(ELEC)=134.325 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=10.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2022.258 E(kin)=13351.653 temperature=500.977 | | Etotal =-15373.911 grad(E)=36.006 E(BOND)=4459.329 E(ANGL)=3574.447 | | E(DIHE)=2847.607 E(IMPR)=304.619 E(VDW )=1133.384 E(ELEC)=-27796.878 | | E(HARM)=0.000 E(CDIH)=26.697 E(NCS )=0.000 E(NOE )=76.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=398.204 E(kin)=121.274 temperature=4.550 | | Etotal =431.300 grad(E)=0.479 E(BOND)=126.780 E(ANGL)=106.839 | | E(DIHE)=194.286 E(IMPR)=31.501 E(VDW )=238.544 E(ELEC)=329.486 | | E(HARM)=0.000 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=12.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 893822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3143.513 E(kin)=13382.644 temperature=502.140 | | Etotal =-16526.157 grad(E)=35.080 E(BOND)=4376.936 E(ANGL)=3509.333 | | E(DIHE)=2608.085 E(IMPR)=321.116 E(VDW )=1163.749 E(ELEC)=-28605.410 | | E(HARM)=0.000 E(CDIH)=24.063 E(NCS )=0.000 E(NOE )=75.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2931.280 E(kin)=13377.380 temperature=501.943 | | Etotal =-16308.660 grad(E)=35.390 E(BOND)=4336.914 E(ANGL)=3587.934 | | E(DIHE)=2638.853 E(IMPR)=339.300 E(VDW )=1227.620 E(ELEC)=-28547.058 | | E(HARM)=0.000 E(CDIH)=22.886 E(NCS )=0.000 E(NOE )=84.891 | | 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 50 steps ----------------------- | E(kin)+E(total)=118.009 E(kin)=78.155 temperature=2.933 | | Etotal =142.309 grad(E)=0.334 E(BOND)=82.504 E(ANGL)=61.105 | | E(DIHE)=12.797 E(IMPR)=9.903 E(VDW )=28.751 E(ELEC)=68.381 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-2204.063 E(kin)=13356.798 temperature=501.170 | | Etotal =-15560.861 grad(E)=35.883 E(BOND)=4434.846 E(ANGL)=3577.144 | | E(DIHE)=2805.856 E(IMPR)=311.555 E(VDW )=1152.232 E(ELEC)=-27946.914 | | E(HARM)=0.000 E(CDIH)=25.935 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 250 steps ----------------------- | E(kin)+E(total)=511.712 E(kin)=114.427 temperature=4.293 | | Etotal =540.987 grad(E)=0.516 E(BOND)=128.909 E(ANGL)=99.536 | | E(DIHE)=192.881 E(IMPR)=31.716 E(VDW )=217.045 E(ELEC)=421.696 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=11.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 905352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3289.942 E(kin)=13267.897 temperature=497.835 | | Etotal =-16557.839 grad(E)=35.175 E(BOND)=4398.329 E(ANGL)=3505.649 | | E(DIHE)=2655.107 E(IMPR)=341.543 E(VDW )=1275.102 E(ELEC)=-28825.686 | | E(HARM)=0.000 E(CDIH)=20.438 E(NCS )=0.000 E(NOE )=71.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3266.830 E(kin)=13340.569 temperature=500.561 | | Etotal =-16607.399 grad(E)=35.199 E(BOND)=4296.554 E(ANGL)=3538.878 | | E(DIHE)=2626.899 E(IMPR)=342.659 E(VDW )=1190.673 E(ELEC)=-28701.477 | | E(HARM)=0.000 E(CDIH)=21.949 E(NCS )=0.000 E(NOE )=76.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.855 E(kin)=52.503 temperature=1.970 | | Etotal =67.615 grad(E)=0.212 E(BOND)=71.296 E(ANGL)=53.100 | | E(DIHE)=10.367 E(IMPR)=8.568 E(VDW )=87.807 E(ELEC)=114.643 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=6.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2381.190 E(kin)=13354.094 temperature=501.069 | | Etotal =-15735.284 grad(E)=35.769 E(BOND)=4411.797 E(ANGL)=3570.767 | | E(DIHE)=2776.030 E(IMPR)=316.739 E(VDW )=1158.638 E(ELEC)=-28072.674 | | E(HARM)=0.000 E(CDIH)=25.270 E(NCS )=0.000 E(NOE )=78.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=612.925 E(kin)=106.805 temperature=4.007 | | Etotal =629.895 grad(E)=0.542 E(BOND)=131.725 E(ANGL)=94.496 | | E(DIHE)=188.330 E(IMPR)=31.382 E(VDW )=201.860 E(ELEC)=479.018 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=10.899 | | 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 915686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3520.487 E(kin)=13325.797 temperature=500.007 | | Etotal =-16846.284 grad(E)=35.034 E(BOND)=4394.142 E(ANGL)=3481.794 | | E(DIHE)=2645.305 E(IMPR)=334.763 E(VDW )=1066.285 E(ELEC)=-28880.024 | | E(HARM)=0.000 E(CDIH)=21.685 E(NCS )=0.000 E(NOE )=89.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3391.659 E(kin)=13356.019 temperature=501.141 | | Etotal =-16747.678 grad(E)=35.062 E(BOND)=4271.278 E(ANGL)=3515.873 | | E(DIHE)=2664.626 E(IMPR)=350.393 E(VDW )=1143.764 E(ELEC)=-28800.809 | | E(HARM)=0.000 E(CDIH)=25.119 E(NCS )=0.000 E(NOE )=82.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.126 E(kin)=46.760 temperature=1.755 | | Etotal =78.347 grad(E)=0.144 E(BOND)=83.689 E(ANGL)=27.849 | | E(DIHE)=10.920 E(IMPR)=12.118 E(VDW )=47.988 E(ELEC)=71.270 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=7.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-2525.543 E(kin)=13354.369 temperature=501.079 | | Etotal =-15879.912 grad(E)=35.668 E(BOND)=4391.723 E(ANGL)=3562.925 | | E(DIHE)=2760.115 E(IMPR)=321.547 E(VDW )=1156.514 E(ELEC)=-28176.694 | | E(HARM)=0.000 E(CDIH)=25.249 E(NCS )=0.000 E(NOE )=78.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=669.046 E(kin)=100.451 temperature=3.769 | | Etotal =682.984 grad(E)=0.562 E(BOND)=135.244 E(ANGL)=90.187 | | E(DIHE)=178.713 E(IMPR)=31.683 E(VDW )=187.836 E(ELEC)=512.176 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=10.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 928480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3625.015 E(kin)=13459.351 temperature=505.018 | | Etotal =-17084.366 grad(E)=34.336 E(BOND)=4253.154 E(ANGL)=3514.997 | | E(DIHE)=2621.277 E(IMPR)=370.946 E(VDW )=1231.202 E(ELEC)=-29159.226 | | E(HARM)=0.000 E(CDIH)=18.159 E(NCS )=0.000 E(NOE )=65.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3593.822 E(kin)=13338.864 temperature=500.497 | | Etotal =-16932.686 grad(E)=34.950 E(BOND)=4238.642 E(ANGL)=3523.247 | | E(DIHE)=2638.804 E(IMPR)=342.049 E(VDW )=1108.868 E(ELEC)=-28886.453 | | E(HARM)=0.000 E(CDIH)=22.274 E(NCS )=0.000 E(NOE )=79.883 | | 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)=27.235 E(kin)=59.944 temperature=2.249 | | Etotal =60.026 grad(E)=0.213 E(BOND)=85.735 E(ANGL)=44.791 | | E(DIHE)=13.284 E(IMPR)=8.768 E(VDW )=74.112 E(ELEC)=123.717 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=7.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-2659.078 E(kin)=13352.431 temperature=501.007 | | Etotal =-16011.508 grad(E)=35.578 E(BOND)=4372.588 E(ANGL)=3557.965 | | E(DIHE)=2744.951 E(IMPR)=324.109 E(VDW )=1150.558 E(ELEC)=-28265.414 | | E(HARM)=0.000 E(CDIH)=24.877 E(NCS )=0.000 E(NOE )=78.857 | | E(COUP)=0.000 E(CARB)=0.000 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)=718.737 E(kin)=96.460 temperature=3.619 | | Etotal =727.896 grad(E)=0.582 E(BOND)=139.594 E(ANGL)=86.833 | | E(DIHE)=171.981 E(IMPR)=30.560 E(VDW )=178.345 E(ELEC)=535.300 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=10.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 938141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3835.519 E(kin)=13357.397 temperature=501.193 | | Etotal =-17192.916 grad(E)=34.658 E(BOND)=4330.854 E(ANGL)=3447.853 | | E(DIHE)=2610.313 E(IMPR)=335.972 E(VDW )=1267.423 E(ELEC)=-29293.401 | | E(HARM)=0.000 E(CDIH)=21.314 E(NCS )=0.000 E(NOE )=86.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3675.670 E(kin)=13351.440 temperature=500.969 | | Etotal =-17027.110 grad(E)=34.906 E(BOND)=4236.361 E(ANGL)=3500.715 | | E(DIHE)=2612.881 E(IMPR)=349.563 E(VDW )=1291.145 E(ELEC)=-29109.928 | | E(HARM)=0.000 E(CDIH)=22.317 E(NCS )=0.000 E(NOE )=69.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.721 E(kin)=68.101 temperature=2.555 | | Etotal =106.806 grad(E)=0.199 E(BOND)=100.951 E(ANGL)=33.973 | | E(DIHE)=11.136 E(IMPR)=19.777 E(VDW )=49.441 E(ELEC)=73.031 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=10.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-2772.033 E(kin)=13352.321 temperature=501.002 | | Etotal =-16124.353 grad(E)=35.504 E(BOND)=4357.452 E(ANGL)=3551.604 | | E(DIHE)=2730.277 E(IMPR)=326.938 E(VDW )=1166.179 E(ELEC)=-28359.249 | | E(HARM)=0.000 E(CDIH)=24.592 E(NCS )=0.000 E(NOE )=77.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=749.520 E(kin)=93.734 temperature=3.517 | | Etotal =757.695 grad(E)=0.592 E(BOND)=142.431 E(ANGL)=84.582 | | E(DIHE)=167.415 E(IMPR)=30.620 E(VDW )=174.633 E(ELEC)=570.736 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=10.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 950903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3788.747 E(kin)=13420.470 temperature=503.559 | | Etotal =-17209.217 grad(E)=34.438 E(BOND)=4148.314 E(ANGL)=3510.955 | | E(DIHE)=2643.156 E(IMPR)=343.541 E(VDW )=1090.784 E(ELEC)=-29029.918 | | E(HARM)=0.000 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=66.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3797.129 E(kin)=13320.308 temperature=499.801 | | Etotal =-17117.437 grad(E)=34.795 E(BOND)=4199.085 E(ANGL)=3517.360 | | E(DIHE)=2629.797 E(IMPR)=343.881 E(VDW )=1154.987 E(ELEC)=-29064.805 | | E(HARM)=0.000 E(CDIH)=23.153 E(NCS )=0.000 E(NOE )=79.103 | | 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)=41.202 E(kin)=77.057 temperature=2.891 | | Etotal =84.014 grad(E)=0.282 E(BOND)=96.041 E(ANGL)=44.987 | | E(DIHE)=12.627 E(IMPR)=7.354 E(VDW )=39.927 E(ELEC)=69.952 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=6.425 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-2874.542 E(kin)=13349.119 temperature=500.882 | | Etotal =-16223.661 grad(E)=35.433 E(BOND)=4341.615 E(ANGL)=3548.180 | | E(DIHE)=2720.229 E(IMPR)=328.632 E(VDW )=1165.060 E(ELEC)=-28429.804 | | E(HARM)=0.000 E(CDIH)=24.449 E(NCS )=0.000 E(NOE )=77.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=774.820 E(kin)=92.701 temperature=3.478 | | Etotal =778.561 grad(E)=0.607 E(BOND)=146.415 E(ANGL)=82.138 | | E(DIHE)=161.708 E(IMPR)=29.582 E(VDW )=166.186 E(ELEC)=581.771 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=10.343 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 962975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3990.391 E(kin)=13189.683 temperature=494.900 | | Etotal =-17180.075 grad(E)=35.081 E(BOND)=4327.084 E(ANGL)=3502.485 | | E(DIHE)=2588.777 E(IMPR)=331.625 E(VDW )=996.722 E(ELEC)=-29023.615 | | E(HARM)=0.000 E(CDIH)=32.064 E(NCS )=0.000 E(NOE )=64.783 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3848.625 E(kin)=13348.419 temperature=500.856 | | Etotal =-17197.045 grad(E)=34.776 E(BOND)=4192.931 E(ANGL)=3498.520 | | E(DIHE)=2614.506 E(IMPR)=338.021 E(VDW )=1042.833 E(ELEC)=-28979.187 | | E(HARM)=0.000 E(CDIH)=25.268 E(NCS )=0.000 E(NOE )=70.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.144 E(kin)=73.785 temperature=2.769 | | Etotal =121.252 grad(E)=0.240 E(BOND)=79.871 E(ANGL)=46.787 | | E(DIHE)=19.861 E(IMPR)=12.025 E(VDW )=60.593 E(ELEC)=45.387 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=7.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-2963.095 E(kin)=13349.056 temperature=500.880 | | Etotal =-16312.151 grad(E)=35.373 E(BOND)=4328.098 E(ANGL)=3543.665 | | E(DIHE)=2710.618 E(IMPR)=329.486 E(VDW )=1153.948 E(ELEC)=-28479.748 | | E(HARM)=0.000 E(CDIH)=24.523 E(NCS )=0.000 E(NOE )=77.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=790.532 E(kin)=91.144 temperature=3.420 | | Etotal =794.161 grad(E)=0.613 E(BOND)=147.971 E(ANGL)=80.846 | | E(DIHE)=157.264 E(IMPR)=28.565 E(VDW )=163.326 E(ELEC)=576.906 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=10.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4011.243 E(kin)=13398.382 temperature=502.731 | | Etotal =-17409.625 grad(E)=34.402 E(BOND)=4138.533 E(ANGL)=3593.206 | | E(DIHE)=2579.549 E(IMPR)=315.117 E(VDW )=1076.673 E(ELEC)=-29202.538 | | E(HARM)=0.000 E(CDIH)=25.672 E(NCS )=0.000 E(NOE )=64.163 | | 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)=-4011.375 E(kin)=13330.364 temperature=500.179 | | Etotal =-17341.739 grad(E)=34.673 E(BOND)=4175.236 E(ANGL)=3561.555 | | E(DIHE)=2603.482 E(IMPR)=335.152 E(VDW )=1060.133 E(ELEC)=-29180.657 | | E(HARM)=0.000 E(CDIH)=25.835 E(NCS )=0.000 E(NOE )=77.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.053 E(kin)=71.751 temperature=2.692 | | Etotal =76.025 grad(E)=0.233 E(BOND)=79.928 E(ANGL)=47.568 | | E(DIHE)=8.951 E(IMPR)=7.715 E(VDW )=28.488 E(ELEC)=75.879 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=10.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3050.452 E(kin)=13347.498 temperature=500.821 | | Etotal =-16397.950 grad(E)=35.315 E(BOND)=4315.360 E(ANGL)=3545.156 | | E(DIHE)=2701.690 E(IMPR)=329.958 E(VDW )=1146.130 E(ELEC)=-28538.157 | | E(HARM)=0.000 E(CDIH)=24.632 E(NCS )=0.000 E(NOE )=77.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=810.506 E(kin)=89.837 temperature=3.371 | | Etotal =812.153 grad(E)=0.622 E(BOND)=149.627 E(ANGL)=78.768 | | E(DIHE)=153.474 E(IMPR)=27.484 E(VDW )=158.721 E(ELEC)=585.741 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=10.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 981686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4171.817 E(kin)=13393.778 temperature=502.558 | | Etotal =-17565.595 grad(E)=34.498 E(BOND)=4115.611 E(ANGL)=3491.048 | | E(DIHE)=2578.509 E(IMPR)=312.597 E(VDW )=994.550 E(ELEC)=-29163.874 | | E(HARM)=0.000 E(CDIH)=34.407 E(NCS )=0.000 E(NOE )=71.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4108.224 E(kin)=13346.735 temperature=500.793 | | Etotal =-17454.960 grad(E)=34.613 E(BOND)=4167.298 E(ANGL)=3516.213 | | E(DIHE)=2576.614 E(IMPR)=330.655 E(VDW )=1040.418 E(ELEC)=-29187.756 | | E(HARM)=0.000 E(CDIH)=23.884 E(NCS )=0.000 E(NOE )=77.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.757 E(kin)=66.748 temperature=2.504 | | Etotal =76.262 grad(E)=0.192 E(BOND)=80.454 E(ANGL)=58.903 | | E(DIHE)=15.372 E(IMPR)=9.789 E(VDW )=41.859 E(ELEC)=51.626 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=6.964 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3131.819 E(kin)=13347.439 temperature=500.819 | | Etotal =-16479.258 grad(E)=35.261 E(BOND)=4303.970 E(ANGL)=3542.930 | | E(DIHE)=2692.068 E(IMPR)=330.011 E(VDW )=1137.998 E(ELEC)=-28588.126 | | E(HARM)=0.000 E(CDIH)=24.575 E(NCS )=0.000 E(NOE )=77.315 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=828.275 E(kin)=88.276 temperature=3.312 | | Etotal =829.840 grad(E)=0.628 E(BOND)=150.734 E(ANGL)=77.804 | | E(DIHE)=151.233 E(IMPR)=26.546 E(VDW )=155.508 E(ELEC)=588.956 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=10.155 | | 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 990145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4263.674 E(kin)=13454.811 temperature=504.848 | | Etotal =-17718.485 grad(E)=34.385 E(BOND)=4029.448 E(ANGL)=3491.428 | | E(DIHE)=2579.752 E(IMPR)=341.224 E(VDW )=994.669 E(ELEC)=-29258.702 | | E(HARM)=0.000 E(CDIH)=26.505 E(NCS )=0.000 E(NOE )=77.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4172.881 E(kin)=13337.931 temperature=500.462 | | Etotal =-17510.812 grad(E)=34.609 E(BOND)=4156.581 E(ANGL)=3524.734 | | E(DIHE)=2595.491 E(IMPR)=337.167 E(VDW )=990.670 E(ELEC)=-29213.335 | | E(HARM)=0.000 E(CDIH)=25.889 E(NCS )=0.000 E(NOE )=71.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.969 E(kin)=70.449 temperature=2.643 | | Etotal =88.209 grad(E)=0.166 E(BOND)=76.280 E(ANGL)=55.984 | | E(DIHE)=15.258 E(IMPR)=9.401 E(VDW )=18.443 E(ELEC)=71.663 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=6.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3206.181 E(kin)=13346.760 temperature=500.794 | | Etotal =-16552.941 grad(E)=35.214 E(BOND)=4293.443 E(ANGL)=3541.630 | | E(DIHE)=2685.170 E(IMPR)=330.522 E(VDW )=1127.475 E(ELEC)=-28632.784 | | E(HARM)=0.000 E(CDIH)=24.669 E(NCS )=0.000 E(NOE )=76.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=842.081 E(kin)=87.158 temperature=3.270 | | Etotal =842.959 grad(E)=0.630 E(BOND)=151.506 E(ANGL)=76.596 | | E(DIHE)=147.895 E(IMPR)=25.769 E(VDW )=154.659 E(ELEC)=590.242 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=10.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 998187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4180.339 E(kin)=13301.676 temperature=499.102 | | Etotal =-17482.015 grad(E)=34.917 E(BOND)=4138.507 E(ANGL)=3489.714 | | E(DIHE)=2600.972 E(IMPR)=309.854 E(VDW )=980.673 E(ELEC)=-29093.365 | | E(HARM)=0.000 E(CDIH)=22.373 E(NCS )=0.000 E(NOE )=69.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4230.206 E(kin)=13313.638 temperature=499.551 | | Etotal =-17543.844 grad(E)=34.626 E(BOND)=4160.095 E(ANGL)=3479.983 | | E(DIHE)=2583.975 E(IMPR)=323.075 E(VDW )=1048.363 E(ELEC)=-29224.941 | | E(HARM)=0.000 E(CDIH)=21.737 E(NCS )=0.000 E(NOE )=63.869 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.541 E(kin)=48.062 temperature=1.803 | | Etotal =62.652 grad(E)=0.178 E(BOND)=79.742 E(ANGL)=41.334 | | E(DIHE)=12.731 E(IMPR)=9.024 E(VDW )=49.934 E(ELEC)=87.885 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=4.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3274.449 E(kin)=13344.552 temperature=500.711 | | Etotal =-16619.001 grad(E)=35.175 E(BOND)=4284.553 E(ANGL)=3537.520 | | E(DIHE)=2678.424 E(IMPR)=330.026 E(VDW )=1122.201 E(ELEC)=-28672.261 | | E(HARM)=0.000 E(CDIH)=24.473 E(NCS )=0.000 E(NOE )=76.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=852.765 E(kin)=85.512 temperature=3.209 | | Etotal =851.214 grad(E)=0.627 E(BOND)=151.506 E(ANGL)=76.330 | | E(DIHE)=145.130 E(IMPR)=25.073 E(VDW )=151.263 E(ELEC)=589.485 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=10.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1004210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4266.542 E(kin)=13234.195 temperature=496.570 | | Etotal =-17500.736 grad(E)=34.586 E(BOND)=4072.875 E(ANGL)=3624.028 | | E(DIHE)=2563.008 E(IMPR)=330.534 E(VDW )=1005.278 E(ELEC)=-29188.686 | | E(HARM)=0.000 E(CDIH)=25.604 E(NCS )=0.000 E(NOE )=66.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4227.060 E(kin)=13332.573 temperature=500.261 | | Etotal =-17559.633 grad(E)=34.570 E(BOND)=4153.055 E(ANGL)=3514.123 | | E(DIHE)=2594.106 E(IMPR)=331.710 E(VDW )=1026.300 E(ELEC)=-29277.965 | | E(HARM)=0.000 E(CDIH)=20.963 E(NCS )=0.000 E(NOE )=78.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.679 E(kin)=51.418 temperature=1.929 | | Etotal =58.627 grad(E)=0.129 E(BOND)=70.247 E(ANGL)=50.294 | | E(DIHE)=14.395 E(IMPR)=8.323 E(VDW )=36.983 E(ELEC)=63.172 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=11.324 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3333.987 E(kin)=13343.803 temperature=500.683 | | Etotal =-16677.790 grad(E)=35.137 E(BOND)=4276.334 E(ANGL)=3536.058 | | E(DIHE)=2673.154 E(IMPR)=330.131 E(VDW )=1116.207 E(ELEC)=-28710.118 | | E(HARM)=0.000 E(CDIH)=24.254 E(NCS )=0.000 E(NOE )=76.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=857.338 E(kin)=83.839 temperature=3.146 | | Etotal =855.183 grad(E)=0.626 E(BOND)=151.133 E(ANGL)=75.181 | | E(DIHE)=142.042 E(IMPR)=24.369 E(VDW )=148.576 E(ELEC)=589.509 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=10.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1009599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4359.950 E(kin)=13269.172 temperature=497.882 | | Etotal =-17629.121 grad(E)=34.700 E(BOND)=4142.464 E(ANGL)=3483.585 | | E(DIHE)=2575.132 E(IMPR)=306.952 E(VDW )=945.243 E(ELEC)=-29170.593 | | E(HARM)=0.000 E(CDIH)=20.401 E(NCS )=0.000 E(NOE )=67.696 | | 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)=-4335.405 E(kin)=13338.805 temperature=500.495 | | Etotal =-17674.209 grad(E)=34.557 E(BOND)=4137.118 E(ANGL)=3451.413 | | E(DIHE)=2564.655 E(IMPR)=318.155 E(VDW )=902.711 E(ELEC)=-29141.285 | | E(HARM)=0.000 E(CDIH)=23.832 E(NCS )=0.000 E(NOE )=69.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.090 E(kin)=41.352 temperature=1.552 | | Etotal =52.923 grad(E)=0.077 E(BOND)=62.248 E(ANGL)=58.497 | | E(DIHE)=11.497 E(IMPR)=15.505 E(VDW )=39.708 E(ELEC)=69.900 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=5.529 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3392.894 E(kin)=13343.509 temperature=500.672 | | Etotal =-16736.403 grad(E)=35.103 E(BOND)=4268.145 E(ANGL)=3531.079 | | E(DIHE)=2666.772 E(IMPR)=329.427 E(VDW )=1103.648 E(ELEC)=-28735.481 | | E(HARM)=0.000 E(CDIH)=24.229 E(NCS )=0.000 E(NOE )=75.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=864.561 E(kin)=81.960 temperature=3.075 | | Etotal =862.235 grad(E)=0.622 E(BOND)=150.992 E(ANGL)=76.927 | | E(DIHE)=140.174 E(IMPR)=24.104 E(VDW )=152.946 E(ELEC)=581.084 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=10.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1014484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4179.196 E(kin)=13315.206 temperature=499.610 | | Etotal =-17494.402 grad(E)=34.758 E(BOND)=4188.088 E(ANGL)=3477.771 | | E(DIHE)=2587.311 E(IMPR)=308.957 E(VDW )=810.372 E(ELEC)=-28955.151 | | E(HARM)=0.000 E(CDIH)=15.622 E(NCS )=0.000 E(NOE )=72.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4289.456 E(kin)=13304.744 temperature=499.217 | | Etotal =-17594.201 grad(E)=34.626 E(BOND)=4154.009 E(ANGL)=3507.259 | | E(DIHE)=2578.979 E(IMPR)=315.238 E(VDW )=848.228 E(ELEC)=-29091.906 | | E(HARM)=0.000 E(CDIH)=21.945 E(NCS )=0.000 E(NOE )=72.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.651 E(kin)=49.831 temperature=1.870 | | Etotal =70.596 grad(E)=0.235 E(BOND)=79.103 E(ANGL)=61.176 | | E(DIHE)=8.577 E(IMPR)=10.716 E(VDW )=51.896 E(ELEC)=83.945 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=4.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3442.703 E(kin)=13341.356 temperature=500.591 | | Etotal =-16784.059 grad(E)=35.077 E(BOND)=4261.804 E(ANGL)=3529.755 | | E(DIHE)=2661.894 E(IMPR)=328.638 E(VDW )=1089.458 E(ELEC)=-28755.282 | | E(HARM)=0.000 E(CDIH)=24.102 E(NCS )=0.000 E(NOE )=75.571 | | 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 900 steps ----------------------- | E(kin)+E(total)=864.989 E(kin)=81.001 temperature=3.039 | | Etotal =860.832 grad(E)=0.617 E(BOND)=150.210 E(ANGL)=76.332 | | E(DIHE)=137.715 E(IMPR)=23.784 E(VDW )=160.205 E(ELEC)=570.926 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=10.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4306.736 E(kin)=13336.822 temperature=500.421 | | Etotal =-17643.558 grad(E)=34.482 E(BOND)=4145.838 E(ANGL)=3443.770 | | E(DIHE)=2535.910 E(IMPR)=336.197 E(VDW )=827.896 E(ELEC)=-29036.218 | | E(HARM)=0.000 E(CDIH)=20.543 E(NCS )=0.000 E(NOE )=82.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4169.717 E(kin)=13341.225 temperature=500.586 | | Etotal =-17510.941 grad(E)=34.719 E(BOND)=4169.020 E(ANGL)=3487.221 | | E(DIHE)=2584.026 E(IMPR)=313.574 E(VDW )=823.191 E(ELEC)=-28984.936 | | E(HARM)=0.000 E(CDIH)=24.018 E(NCS )=0.000 E(NOE )=72.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.954 E(kin)=50.521 temperature=1.896 | | Etotal =85.968 grad(E)=0.171 E(BOND)=78.854 E(ANGL)=40.152 | | E(DIHE)=21.977 E(IMPR)=10.528 E(VDW )=25.385 E(ELEC)=76.333 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=5.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3480.967 E(kin)=13341.349 temperature=500.591 | | Etotal =-16822.316 grad(E)=35.058 E(BOND)=4256.921 E(ANGL)=3527.517 | | E(DIHE)=2657.796 E(IMPR)=327.846 E(VDW )=1075.444 E(ELEC)=-28767.369 | | E(HARM)=0.000 E(CDIH)=24.098 E(NCS )=0.000 E(NOE )=75.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=857.520 E(kin)=79.688 temperature=2.990 | | Etotal =853.677 grad(E)=0.607 E(BOND)=148.768 E(ANGL)=75.465 | | E(DIHE)=135.259 E(IMPR)=23.517 E(VDW )=166.984 E(ELEC)=558.334 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=9.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4237.634 E(kin)=13306.855 temperature=499.296 | | Etotal =-17544.489 grad(E)=34.640 E(BOND)=4179.120 E(ANGL)=3480.495 | | E(DIHE)=2568.727 E(IMPR)=344.465 E(VDW )=852.249 E(ELEC)=-29049.176 | | E(HARM)=0.000 E(CDIH)=14.200 E(NCS )=0.000 E(NOE )=65.431 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4289.922 E(kin)=13317.491 temperature=499.695 | | Etotal =-17607.412 grad(E)=34.639 E(BOND)=4154.335 E(ANGL)=3463.632 | | E(DIHE)=2557.640 E(IMPR)=346.820 E(VDW )=779.144 E(ELEC)=-29005.493 | | E(HARM)=0.000 E(CDIH)=22.203 E(NCS )=0.000 E(NOE )=74.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.204 E(kin)=50.185 temperature=1.883 | | Etotal =67.454 grad(E)=0.137 E(BOND)=89.523 E(ANGL)=41.064 | | E(DIHE)=15.803 E(IMPR)=3.380 E(VDW )=51.337 E(ELEC)=61.757 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=9.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3521.415 E(kin)=13340.156 temperature=500.546 | | Etotal =-16861.571 grad(E)=35.037 E(BOND)=4251.791 E(ANGL)=3524.322 | | E(DIHE)=2652.788 E(IMPR)=328.794 E(VDW )=1060.629 E(ELEC)=-28779.275 | | E(HARM)=0.000 E(CDIH)=24.003 E(NCS )=0.000 E(NOE )=75.376 | | 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 1000 steps ----------------------- | E(kin)+E(total)=854.263 E(kin)=78.648 temperature=2.951 | | Etotal =849.606 grad(E)=0.600 E(BOND)=148.074 E(ANGL)=75.422 | | E(DIHE)=133.676 E(IMPR)=23.304 E(VDW )=175.475 E(ELEC)=546.841 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=9.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1027588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4241.629 E(kin)=13312.226 temperature=499.498 | | Etotal =-17553.855 grad(E)=34.643 E(BOND)=4147.252 E(ANGL)=3426.301 | | E(DIHE)=2599.646 E(IMPR)=327.433 E(VDW )=803.903 E(ELEC)=-28963.100 | | E(HARM)=0.000 E(CDIH)=33.068 E(NCS )=0.000 E(NOE )=71.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4231.051 E(kin)=13326.542 temperature=500.035 | | Etotal =-17557.593 grad(E)=34.626 E(BOND)=4146.485 E(ANGL)=3492.062 | | E(DIHE)=2592.645 E(IMPR)=342.968 E(VDW )=854.934 E(ELEC)=-29085.451 | | E(HARM)=0.000 E(CDIH)=27.221 E(NCS )=0.000 E(NOE )=71.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.612 E(kin)=53.428 temperature=2.005 | | Etotal =57.224 grad(E)=0.113 E(BOND)=84.028 E(ANGL)=51.910 | | E(DIHE)=12.220 E(IMPR)=18.786 E(VDW )=39.207 E(ELEC)=72.525 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=6.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3555.207 E(kin)=13339.508 temperature=500.522 | | Etotal =-16894.714 grad(E)=35.017 E(BOND)=4246.777 E(ANGL)=3522.786 | | E(DIHE)=2649.924 E(IMPR)=329.469 E(VDW )=1050.834 E(ELEC)=-28793.855 | | E(HARM)=0.000 E(CDIH)=24.156 E(NCS )=0.000 E(NOE )=75.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=847.290 E(kin)=77.688 temperature=2.915 | | Etotal =842.368 grad(E)=0.592 E(BOND)=147.381 E(ANGL)=74.787 | | E(DIHE)=131.109 E(IMPR)=23.305 E(VDW )=176.967 E(ELEC)=537.863 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=9.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1032486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4333.810 E(kin)=13337.970 temperature=500.464 | | Etotal =-17671.780 grad(E)=34.734 E(BOND)=4197.599 E(ANGL)=3522.947 | | E(DIHE)=2556.474 E(IMPR)=338.837 E(VDW )=853.085 E(ELEC)=-29222.771 | | E(HARM)=0.000 E(CDIH)=12.840 E(NCS )=0.000 E(NOE )=69.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4264.807 E(kin)=13337.743 temperature=500.455 | | Etotal =-17602.550 grad(E)=34.623 E(BOND)=4147.754 E(ANGL)=3511.597 | | E(DIHE)=2580.083 E(IMPR)=323.824 E(VDW )=861.119 E(ELEC)=-29117.159 | | E(HARM)=0.000 E(CDIH)=23.507 E(NCS )=0.000 E(NOE )=66.725 | | 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)=38.973 E(kin)=64.549 temperature=2.422 | | Etotal =72.775 grad(E)=0.107 E(BOND)=74.649 E(ANGL)=49.643 | | E(DIHE)=16.127 E(IMPR)=11.042 E(VDW )=28.822 E(ELEC)=83.894 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3587.461 E(kin)=13339.427 temperature=500.519 | | Etotal =-16926.889 grad(E)=34.999 E(BOND)=4242.276 E(ANGL)=3522.278 | | E(DIHE)=2646.750 E(IMPR)=329.213 E(VDW )=1042.211 E(ELEC)=-28808.551 | | E(HARM)=0.000 E(CDIH)=24.127 E(NCS )=0.000 E(NOE )=74.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=840.943 E(kin)=77.140 temperature=2.894 | | Etotal =836.248 grad(E)=0.585 E(BOND)=146.330 E(ANGL)=73.867 | | E(DIHE)=128.964 E(IMPR)=22.921 E(VDW )=177.463 E(ELEC)=530.096 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=9.795 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1035640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4549.971 E(kin)=13325.003 temperature=499.977 | | Etotal =-17874.974 grad(E)=34.362 E(BOND)=4179.333 E(ANGL)=3452.107 | | E(DIHE)=2587.195 E(IMPR)=356.954 E(VDW )=880.354 E(ELEC)=-29433.381 | | E(HARM)=0.000 E(CDIH)=29.034 E(NCS )=0.000 E(NOE )=73.431 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4500.787 E(kin)=13349.632 temperature=500.902 | | Etotal =-17850.419 grad(E)=34.548 E(BOND)=4131.520 E(ANGL)=3459.123 | | E(DIHE)=2562.991 E(IMPR)=351.799 E(VDW )=871.355 E(ELEC)=-29316.454 | | E(HARM)=0.000 E(CDIH)=21.892 E(NCS )=0.000 E(NOE )=67.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.296 E(kin)=60.056 temperature=2.253 | | Etotal =71.814 grad(E)=0.195 E(BOND)=89.682 E(ANGL)=51.150 | | E(DIHE)=14.367 E(IMPR)=6.310 E(VDW )=22.771 E(ELEC)=70.445 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=5.985 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3627.171 E(kin)=13339.871 temperature=500.535 | | Etotal =-16967.042 grad(E)=34.980 E(BOND)=4237.460 E(ANGL)=3519.532 | | E(DIHE)=2643.108 E(IMPR)=330.195 E(VDW )=1034.782 E(ELEC)=-28830.633 | | E(HARM)=0.000 E(CDIH)=24.030 E(NCS )=0.000 E(NOE )=74.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=843.419 E(kin)=76.505 temperature=2.871 | | Etotal =839.405 grad(E)=0.581 E(BOND)=146.087 E(ANGL)=74.153 | | E(DIHE)=127.316 E(IMPR)=22.923 E(VDW )=177.089 E(ELEC)=528.894 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=9.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4404.528 E(kin)=13271.873 temperature=497.984 | | Etotal =-17676.401 grad(E)=35.155 E(BOND)=4307.420 E(ANGL)=3447.265 | | E(DIHE)=2585.825 E(IMPR)=335.582 E(VDW )=915.413 E(ELEC)=-29362.302 | | E(HARM)=0.000 E(CDIH)=19.019 E(NCS )=0.000 E(NOE )=75.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4464.177 E(kin)=13309.970 temperature=499.413 | | Etotal =-17774.146 grad(E)=34.606 E(BOND)=4155.949 E(ANGL)=3483.609 | | E(DIHE)=2563.030 E(IMPR)=340.852 E(VDW )=943.543 E(ELEC)=-29345.299 | | E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=64.876 | | 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)=58.094 E(kin)=56.996 temperature=2.139 | | Etotal =77.837 grad(E)=0.251 E(BOND)=79.609 E(ANGL)=48.999 | | E(DIHE)=10.649 E(IMPR)=7.177 E(VDW )=34.662 E(ELEC)=72.538 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=8.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3662.046 E(kin)=13338.625 temperature=500.488 | | Etotal =-17000.672 grad(E)=34.964 E(BOND)=4234.064 E(ANGL)=3518.035 | | E(DIHE)=2639.771 E(IMPR)=330.639 E(VDW )=1030.981 E(ELEC)=-28852.078 | | E(HARM)=0.000 E(CDIH)=23.832 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=842.515 E(kin)=76.027 temperature=2.853 | | Etotal =837.559 grad(E)=0.576 E(BOND)=144.850 E(ANGL)=73.628 | | E(DIHE)=125.677 E(IMPR)=22.589 E(VDW )=174.460 E(ELEC)=528.081 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=9.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4428.844 E(kin)=13326.661 temperature=500.040 | | Etotal =-17755.505 grad(E)=34.822 E(BOND)=4250.888 E(ANGL)=3506.194 | | E(DIHE)=2556.588 E(IMPR)=347.529 E(VDW )=769.026 E(ELEC)=-29285.061 | | E(HARM)=0.000 E(CDIH)=28.306 E(NCS )=0.000 E(NOE )=71.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4404.128 E(kin)=13329.482 temperature=500.145 | | Etotal =-17733.610 grad(E)=34.647 E(BOND)=4144.527 E(ANGL)=3475.548 | | E(DIHE)=2567.209 E(IMPR)=333.063 E(VDW )=823.373 E(ELEC)=-29173.591 | | E(HARM)=0.000 E(CDIH)=24.598 E(NCS )=0.000 E(NOE )=71.662 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.975 E(kin)=48.420 temperature=1.817 | | Etotal =53.350 grad(E)=0.234 E(BOND)=73.707 E(ANGL)=44.279 | | E(DIHE)=22.947 E(IMPR)=9.615 E(VDW )=44.950 E(ELEC)=72.773 | | E(HARM)=0.000 E(CDIH)=6.209 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 1250 steps ----------------------------- | E(kin)+E(total)=-3691.730 E(kin)=13338.259 temperature=500.475 | | Etotal =-17029.989 grad(E)=34.951 E(BOND)=4230.483 E(ANGL)=3516.335 | | E(DIHE)=2636.869 E(IMPR)=330.736 E(VDW )=1022.676 E(ELEC)=-28864.938 | | E(HARM)=0.000 E(CDIH)=23.863 E(NCS )=0.000 E(NOE )=73.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=838.209 E(kin)=75.139 temperature=2.819 | | Etotal =833.179 grad(E)=0.569 E(BOND)=143.762 E(ANGL)=73.158 | | E(DIHE)=124.041 E(IMPR)=22.221 E(VDW )=175.940 E(ELEC)=521.436 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=9.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4417.462 E(kin)=13269.669 temperature=497.901 | | Etotal =-17687.131 grad(E)=34.786 E(BOND)=4278.941 E(ANGL)=3534.537 | | E(DIHE)=2568.092 E(IMPR)=339.460 E(VDW )=874.485 E(ELEC)=-29396.954 | | E(HARM)=0.000 E(CDIH)=24.661 E(NCS )=0.000 E(NOE )=89.647 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4401.378 E(kin)=13323.179 temperature=499.909 | | Etotal =-17724.557 grad(E)=34.557 E(BOND)=4145.527 E(ANGL)=3493.975 | | E(DIHE)=2558.334 E(IMPR)=343.643 E(VDW )=811.209 E(ELEC)=-29171.719 | | E(HARM)=0.000 E(CDIH)=25.110 E(NCS )=0.000 E(NOE )=69.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.007 E(kin)=57.750 temperature=2.167 | | Etotal =59.224 grad(E)=0.214 E(BOND)=74.442 E(ANGL)=49.943 | | E(DIHE)=9.151 E(IMPR)=9.378 E(VDW )=47.222 E(ELEC)=83.637 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=8.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3719.024 E(kin)=13337.679 temperature=500.453 | | Etotal =-17056.703 grad(E)=34.936 E(BOND)=4227.215 E(ANGL)=3515.475 | | E(DIHE)=2633.848 E(IMPR)=331.232 E(VDW )=1014.543 E(ELEC)=-28876.738 | | E(HARM)=0.000 E(CDIH)=23.911 E(NCS )=0.000 E(NOE )=73.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=833.199 E(kin)=74.602 temperature=2.799 | | Etotal =827.928 grad(E)=0.565 E(BOND)=142.662 E(ANGL)=72.530 | | E(DIHE)=122.579 E(IMPR)=22.007 E(VDW )=177.493 E(ELEC)=514.964 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=9.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1050657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4317.418 E(kin)=13350.653 temperature=500.940 | | Etotal =-17668.071 grad(E)=34.864 E(BOND)=4279.482 E(ANGL)=3492.337 | | E(DIHE)=2558.450 E(IMPR)=317.148 E(VDW )=734.968 E(ELEC)=-29142.176 | | E(HARM)=0.000 E(CDIH)=18.068 E(NCS )=0.000 E(NOE )=73.652 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4355.708 E(kin)=13316.223 temperature=499.648 | | Etotal =-17671.931 grad(E)=34.581 E(BOND)=4153.884 E(ANGL)=3486.223 | | E(DIHE)=2559.215 E(IMPR)=335.480 E(VDW )=778.499 E(ELEC)=-29080.143 | | E(HARM)=0.000 E(CDIH)=21.092 E(NCS )=0.000 E(NOE )=73.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.202 E(kin)=63.593 temperature=2.386 | | Etotal =97.260 grad(E)=0.204 E(BOND)=70.353 E(ANGL)=36.133 | | E(DIHE)=11.199 E(IMPR)=9.441 E(VDW )=56.022 E(ELEC)=103.290 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=9.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3742.605 E(kin)=13336.885 temperature=500.423 | | Etotal =-17079.489 grad(E)=34.923 E(BOND)=4224.499 E(ANGL)=3514.392 | | E(DIHE)=2631.084 E(IMPR)=331.389 E(VDW )=1005.801 E(ELEC)=-28884.271 | | E(HARM)=0.000 E(CDIH)=23.807 E(NCS )=0.000 E(NOE )=73.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=826.565 E(kin)=74.334 temperature=2.789 | | Etotal =820.930 grad(E)=0.560 E(BOND)=141.329 E(ANGL)=71.726 | | E(DIHE)=121.130 E(IMPR)=21.687 E(VDW )=180.112 E(ELEC)=507.185 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=9.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4367.110 E(kin)=13263.092 temperature=497.654 | | Etotal =-17630.202 grad(E)=34.781 E(BOND)=4153.012 E(ANGL)=3541.388 | | E(DIHE)=2554.696 E(IMPR)=321.719 E(VDW )=826.517 E(ELEC)=-29127.344 | | E(HARM)=0.000 E(CDIH)=22.118 E(NCS )=0.000 E(NOE )=77.693 | | 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)=-4364.551 E(kin)=13328.903 temperature=500.124 | | Etotal =-17693.454 grad(E)=34.549 E(BOND)=4140.199 E(ANGL)=3508.225 | | E(DIHE)=2534.057 E(IMPR)=317.197 E(VDW )=726.326 E(ELEC)=-29008.432 | | E(HARM)=0.000 E(CDIH)=23.692 E(NCS )=0.000 E(NOE )=65.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.937 E(kin)=62.502 temperature=2.345 | | Etotal =64.510 grad(E)=0.243 E(BOND)=71.221 E(ANGL)=38.625 | | E(DIHE)=11.803 E(IMPR)=8.838 E(VDW )=34.339 E(ELEC)=68.944 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=9.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3764.817 E(kin)=13336.600 temperature=500.413 | | Etotal =-17101.417 grad(E)=34.910 E(BOND)=4221.488 E(ANGL)=3514.172 | | E(DIHE)=2627.619 E(IMPR)=330.883 E(VDW )=995.819 E(ELEC)=-28888.705 | | E(HARM)=0.000 E(CDIH)=23.802 E(NCS )=0.000 E(NOE )=73.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=819.851 E(kin)=73.959 temperature=2.775 | | Etotal =814.241 grad(E)=0.556 E(BOND)=140.308 E(ANGL)=70.820 | | E(DIHE)=120.323 E(IMPR)=21.524 E(VDW )=184.428 E(ELEC)=498.749 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=9.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1052791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4289.516 E(kin)=13416.045 temperature=503.393 | | Etotal =-17705.561 grad(E)=34.419 E(BOND)=4107.943 E(ANGL)=3508.552 | | E(DIHE)=2578.802 E(IMPR)=348.614 E(VDW )=639.084 E(ELEC)=-28965.454 | | E(HARM)=0.000 E(CDIH)=24.028 E(NCS )=0.000 E(NOE )=52.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4342.251 E(kin)=13318.387 temperature=499.729 | | Etotal =-17660.639 grad(E)=34.575 E(BOND)=4152.746 E(ANGL)=3533.725 | | E(DIHE)=2561.678 E(IMPR)=336.348 E(VDW )=682.536 E(ELEC)=-29014.410 | | E(HARM)=0.000 E(CDIH)=23.022 E(NCS )=0.000 E(NOE )=63.717 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.039 E(kin)=55.444 temperature=2.080 | | Etotal =70.975 grad(E)=0.240 E(BOND)=80.979 E(ANGL)=42.344 | | E(DIHE)=16.679 E(IMPR)=5.495 E(VDW )=64.504 E(ELEC)=76.259 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=11.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3784.729 E(kin)=13335.972 temperature=500.389 | | Etotal =-17120.700 grad(E)=34.898 E(BOND)=4219.118 E(ANGL)=3514.846 | | E(DIHE)=2625.345 E(IMPR)=331.071 E(VDW )=985.017 E(ELEC)=-28893.040 | | E(HARM)=0.000 E(CDIH)=23.775 E(NCS )=0.000 E(NOE )=73.168 | | 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 1450 steps ----------------------- | E(kin)+E(total)=812.493 E(kin)=73.473 temperature=2.757 | | Etotal =806.667 grad(E)=0.552 E(BOND)=139.252 E(ANGL)=70.122 | | E(DIHE)=118.881 E(IMPR)=21.197 E(VDW )=190.400 E(ELEC)=490.815 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=10.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4393.537 E(kin)=13370.359 temperature=501.679 | | Etotal =-17763.896 grad(E)=34.303 E(BOND)=4094.643 E(ANGL)=3485.303 | | E(DIHE)=2547.136 E(IMPR)=339.084 E(VDW )=703.503 E(ELEC)=-29032.885 | | E(HARM)=0.000 E(CDIH)=17.446 E(NCS )=0.000 E(NOE )=81.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4373.773 E(kin)=13336.596 temperature=500.412 | | Etotal =-17710.370 grad(E)=34.524 E(BOND)=4138.874 E(ANGL)=3510.728 | | E(DIHE)=2534.242 E(IMPR)=335.824 E(VDW )=721.079 E(ELEC)=-29043.456 | | E(HARM)=0.000 E(CDIH)=21.911 E(NCS )=0.000 E(NOE )=70.428 | | 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)=36.615 E(kin)=55.097 temperature=2.067 | | Etotal =58.949 grad(E)=0.199 E(BOND)=70.603 E(ANGL)=50.362 | | E(DIHE)=11.109 E(IMPR)=10.381 E(VDW )=34.666 E(ELEC)=68.810 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=7.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3804.363 E(kin)=13335.992 temperature=500.390 | | Etotal =-17140.356 grad(E)=34.886 E(BOND)=4216.443 E(ANGL)=3514.709 | | E(DIHE)=2622.308 E(IMPR)=331.229 E(VDW )=976.219 E(ELEC)=-28898.054 | | E(HARM)=0.000 E(CDIH)=23.713 E(NCS )=0.000 E(NOE )=73.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=805.832 E(kin)=72.936 temperature=2.737 | | Etotal =800.214 grad(E)=0.548 E(BOND)=138.269 E(ANGL)=69.558 | | E(DIHE)=118.039 E(IMPR)=20.944 E(VDW )=193.205 E(ELEC)=483.484 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=10.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1053100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4494.677 E(kin)=13401.515 temperature=502.848 | | Etotal =-17896.192 grad(E)=34.015 E(BOND)=4040.275 E(ANGL)=3496.368 | | E(DIHE)=2591.224 E(IMPR)=335.306 E(VDW )=688.484 E(ELEC)=-29136.427 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=68.326 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4470.591 E(kin)=13337.384 temperature=500.442 | | Etotal =-17807.975 grad(E)=34.491 E(BOND)=4141.706 E(ANGL)=3519.647 | | E(DIHE)=2558.553 E(IMPR)=330.060 E(VDW )=701.379 E(ELEC)=-29146.412 | | E(HARM)=0.000 E(CDIH)=20.394 E(NCS )=0.000 E(NOE )=66.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.059 E(kin)=54.589 temperature=2.048 | | Etotal =64.313 grad(E)=0.190 E(BOND)=65.518 E(ANGL)=32.450 | | E(DIHE)=12.541 E(IMPR)=10.118 E(VDW )=33.562 E(ELEC)=58.195 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=8.666 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3825.855 E(kin)=13336.037 temperature=500.391 | | Etotal =-17161.892 grad(E)=34.873 E(BOND)=4214.032 E(ANGL)=3514.868 | | E(DIHE)=2620.252 E(IMPR)=331.192 E(VDW )=967.353 E(ELEC)=-28906.065 | | E(HARM)=0.000 E(CDIH)=23.606 E(NCS )=0.000 E(NOE )=72.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=801.463 E(kin)=72.417 temperature=2.717 | | Etotal =796.074 grad(E)=0.544 E(BOND)=137.166 E(ANGL)=68.680 | | E(DIHE)=116.687 E(IMPR)=20.685 E(VDW )=196.262 E(ELEC)=477.756 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=10.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1053694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4292.790 E(kin)=13389.304 temperature=502.390 | | Etotal =-17682.094 grad(E)=34.601 E(BOND)=4132.078 E(ANGL)=3492.503 | | E(DIHE)=2537.970 E(IMPR)=323.700 E(VDW )=757.063 E(ELEC)=-29005.872 | | E(HARM)=0.000 E(CDIH)=26.437 E(NCS )=0.000 E(NOE )=54.028 | | 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)=-4370.095 E(kin)=13303.301 temperature=499.163 | | Etotal =-17673.396 grad(E)=34.541 E(BOND)=4132.325 E(ANGL)=3476.684 | | E(DIHE)=2558.063 E(IMPR)=330.631 E(VDW )=722.154 E(ELEC)=-28975.671 | | E(HARM)=0.000 E(CDIH)=22.115 E(NCS )=0.000 E(NOE )=60.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.253 E(kin)=53.611 temperature=2.012 | | Etotal =97.049 grad(E)=0.162 E(BOND)=52.008 E(ANGL)=41.364 | | E(DIHE)=17.290 E(IMPR)=8.539 E(VDW )=25.383 E(ELEC)=92.224 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=4.096 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3842.862 E(kin)=13335.014 temperature=500.353 | | Etotal =-17177.877 grad(E)=34.863 E(BOND)=4211.479 E(ANGL)=3513.675 | | E(DIHE)=2618.308 E(IMPR)=331.174 E(VDW )=959.690 E(ELEC)=-28908.241 | | E(HARM)=0.000 E(CDIH)=23.560 E(NCS )=0.000 E(NOE )=72.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=794.671 E(kin)=72.129 temperature=2.706 | | Etotal =788.761 grad(E)=0.540 E(BOND)=136.063 E(ANGL)=68.317 | | E(DIHE)=115.398 E(IMPR)=20.415 E(VDW )=197.877 E(ELEC)=470.670 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=10.155 | | 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 1054285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4494.597 E(kin)=13408.742 temperature=503.119 | | Etotal =-17903.340 grad(E)=34.185 E(BOND)=4058.556 E(ANGL)=3502.729 | | E(DIHE)=2524.636 E(IMPR)=317.285 E(VDW )=739.807 E(ELEC)=-29138.478 | | E(HARM)=0.000 E(CDIH)=20.126 E(NCS )=0.000 E(NOE )=72.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4368.813 E(kin)=13350.001 temperature=500.915 | | Etotal =-17718.814 grad(E)=34.533 E(BOND)=4135.595 E(ANGL)=3514.592 | | E(DIHE)=2532.440 E(IMPR)=323.130 E(VDW )=688.400 E(ELEC)=-28997.236 | | E(HARM)=0.000 E(CDIH)=22.420 E(NCS )=0.000 E(NOE )=61.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.214 E(kin)=61.819 temperature=2.320 | | Etotal =80.813 grad(E)=0.191 E(BOND)=64.194 E(ANGL)=36.607 | | E(DIHE)=11.552 E(IMPR)=11.110 E(VDW )=42.522 E(ELEC)=93.348 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=6.369 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3858.800 E(kin)=13335.469 temperature=500.370 | | Etotal =-17194.269 grad(E)=34.853 E(BOND)=4209.179 E(ANGL)=3513.703 | | E(DIHE)=2615.706 E(IMPR)=330.930 E(VDW )=951.469 E(ELEC)=-28910.937 | | E(HARM)=0.000 E(CDIH)=23.525 E(NCS )=0.000 E(NOE )=72.156 | | 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 1650 steps ----------------------- | E(kin)+E(total)=787.747 E(kin)=71.884 temperature=2.697 | | Etotal =782.360 grad(E)=0.535 E(BOND)=135.078 E(ANGL)=67.575 | | E(DIHE)=114.603 E(IMPR)=20.243 E(VDW )=200.465 E(ELEC)=464.019 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=10.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1054335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4551.860 E(kin)=13353.911 temperature=501.062 | | Etotal =-17905.771 grad(E)=34.211 E(BOND)=4081.481 E(ANGL)=3385.677 | | E(DIHE)=2536.544 E(IMPR)=343.110 E(VDW )=844.381 E(ELEC)=-29185.007 | | E(HARM)=0.000 E(CDIH)=22.708 E(NCS )=0.000 E(NOE )=65.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4487.745 E(kin)=13330.977 temperature=500.202 | | Etotal =-17818.722 grad(E)=34.424 E(BOND)=4126.276 E(ANGL)=3495.132 | | E(DIHE)=2529.861 E(IMPR)=338.212 E(VDW )=831.699 E(ELEC)=-29233.552 | | E(HARM)=0.000 E(CDIH)=25.964 E(NCS )=0.000 E(NOE )=67.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.899 E(kin)=64.649 temperature=2.426 | | Etotal =81.054 grad(E)=0.159 E(BOND)=59.103 E(ANGL)=43.949 | | E(DIHE)=9.924 E(IMPR)=9.399 E(VDW )=45.892 E(ELEC)=65.158 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=1.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3877.298 E(kin)=13335.336 temperature=500.365 | | Etotal =-17212.635 grad(E)=34.840 E(BOND)=4206.741 E(ANGL)=3513.156 | | E(DIHE)=2613.181 E(IMPR)=331.145 E(VDW )=947.947 E(ELEC)=-28920.426 | | E(HARM)=0.000 E(CDIH)=23.597 E(NCS )=0.000 E(NOE )=72.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=783.370 E(kin)=71.686 temperature=2.690 | | Etotal =778.081 grad(E)=0.533 E(BOND)=134.196 E(ANGL)=67.072 | | E(DIHE)=113.846 E(IMPR)=20.046 E(VDW )=198.685 E(ELEC)=460.518 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=10.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1054400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4514.904 E(kin)=13346.281 temperature=500.776 | | Etotal =-17861.185 grad(E)=34.271 E(BOND)=4065.178 E(ANGL)=3459.491 | | E(DIHE)=2523.800 E(IMPR)=335.084 E(VDW )=816.432 E(ELEC)=-29147.496 | | E(HARM)=0.000 E(CDIH)=33.109 E(NCS )=0.000 E(NOE )=53.217 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4476.523 E(kin)=13321.754 temperature=499.855 | | Etotal =-17798.277 grad(E)=34.425 E(BOND)=4122.732 E(ANGL)=3490.958 | | E(DIHE)=2533.647 E(IMPR)=333.902 E(VDW )=811.500 E(ELEC)=-29182.342 | | E(HARM)=0.000 E(CDIH)=23.930 E(NCS )=0.000 E(NOE )=67.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.099 E(kin)=78.260 temperature=2.936 | | Etotal =91.524 grad(E)=0.206 E(BOND)=58.825 E(ANGL)=42.926 | | E(DIHE)=12.350 E(IMPR)=9.265 E(VDW )=41.841 E(ELEC)=40.540 | | E(HARM)=0.000 E(CDIH)=7.163 E(NCS )=0.000 E(NOE )=10.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3894.419 E(kin)=13334.948 temperature=500.351 | | Etotal =-17229.368 grad(E)=34.828 E(BOND)=4204.341 E(ANGL)=3512.522 | | E(DIHE)=2610.909 E(IMPR)=331.223 E(VDW )=944.048 E(ELEC)=-28927.909 | | E(HARM)=0.000 E(CDIH)=23.606 E(NCS )=0.000 E(NOE )=71.892 | | 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 1750 steps ----------------------- | E(kin)+E(total)=778.596 E(kin)=71.917 temperature=2.698 | | Etotal =773.221 grad(E)=0.531 E(BOND)=133.374 E(ANGL)=66.607 | | E(DIHE)=113.006 E(IMPR)=19.825 E(VDW )=197.268 E(ELEC)=456.036 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=10.134 | | 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 1054193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4398.965 E(kin)=13321.142 temperature=499.833 | | Etotal =-17720.107 grad(E)=34.600 E(BOND)=4098.388 E(ANGL)=3574.167 | | E(DIHE)=2525.011 E(IMPR)=322.753 E(VDW )=984.179 E(ELEC)=-29320.695 | | E(HARM)=0.000 E(CDIH)=21.492 E(NCS )=0.000 E(NOE )=74.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4414.111 E(kin)=13311.442 temperature=499.469 | | Etotal =-17725.553 grad(E)=34.481 E(BOND)=4141.875 E(ANGL)=3544.574 | | E(DIHE)=2534.050 E(IMPR)=342.550 E(VDW )=859.964 E(ELEC)=-29236.060 | | E(HARM)=0.000 E(CDIH)=20.877 E(NCS )=0.000 E(NOE )=66.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.238 E(kin)=60.841 temperature=2.283 | | Etotal =66.915 grad(E)=0.257 E(BOND)=58.734 E(ANGL)=51.688 | | E(DIHE)=12.804 E(IMPR)=13.419 E(VDW )=78.922 E(ELEC)=80.366 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=10.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3908.855 E(kin)=13334.295 temperature=500.326 | | Etotal =-17243.150 grad(E)=34.818 E(BOND)=4202.606 E(ANGL)=3513.413 | | E(DIHE)=2608.774 E(IMPR)=331.538 E(VDW )=941.713 E(ELEC)=-28936.469 | | E(HARM)=0.000 E(CDIH)=23.531 E(NCS )=0.000 E(NOE )=71.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=772.480 E(kin)=71.737 temperature=2.692 | | Etotal =766.835 grad(E)=0.529 E(BOND)=132.272 E(ANGL)=66.447 | | E(DIHE)=112.160 E(IMPR)=19.763 E(VDW )=195.442 E(ELEC)=452.698 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=10.181 | | 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 1055331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4600.142 E(kin)=13320.976 temperature=499.826 | | Etotal =-17921.119 grad(E)=34.429 E(BOND)=4073.927 E(ANGL)=3442.441 | | E(DIHE)=2519.550 E(IMPR)=334.196 E(VDW )=773.612 E(ELEC)=-29181.465 | | E(HARM)=0.000 E(CDIH)=44.557 E(NCS )=0.000 E(NOE )=72.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4527.542 E(kin)=13350.851 temperature=500.947 | | Etotal =-17878.393 grad(E)=34.388 E(BOND)=4121.241 E(ANGL)=3474.994 | | E(DIHE)=2532.535 E(IMPR)=331.102 E(VDW )=808.949 E(ELEC)=-29250.019 | | E(HARM)=0.000 E(CDIH)=26.217 E(NCS )=0.000 E(NOE )=76.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.387 E(kin)=84.854 temperature=3.184 | | Etotal =92.048 grad(E)=0.279 E(BOND)=62.787 E(ANGL)=73.523 | | E(DIHE)=14.499 E(IMPR)=9.547 E(VDW )=55.689 E(ELEC)=85.849 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=5.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3925.576 E(kin)=13334.743 temperature=500.343 | | Etotal =-17260.319 grad(E)=34.807 E(BOND)=4200.407 E(ANGL)=3512.374 | | E(DIHE)=2606.713 E(IMPR)=331.526 E(VDW )=938.124 E(ELEC)=-28944.943 | | E(HARM)=0.000 E(CDIH)=23.603 E(NCS )=0.000 E(NOE )=71.876 | | 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 1850 steps ----------------------- | E(kin)+E(total)=768.615 E(kin)=72.173 temperature=2.708 | | Etotal =763.534 grad(E)=0.528 E(BOND)=131.543 E(ANGL)=66.939 | | E(DIHE)=111.348 E(IMPR)=19.557 E(VDW )=194.197 E(ELEC)=449.646 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=10.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1055668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4551.636 E(kin)=13180.597 temperature=494.559 | | Etotal =-17732.233 grad(E)=34.700 E(BOND)=4130.926 E(ANGL)=3473.624 | | E(DIHE)=2530.884 E(IMPR)=331.702 E(VDW )=658.160 E(ELEC)=-28948.489 | | E(HARM)=0.000 E(CDIH)=30.947 E(NCS )=0.000 E(NOE )=60.012 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4579.451 E(kin)=13316.746 temperature=499.668 | | Etotal =-17896.197 grad(E)=34.370 E(BOND)=4105.436 E(ANGL)=3452.996 | | E(DIHE)=2524.125 E(IMPR)=333.952 E(VDW )=736.723 E(ELEC)=-29138.088 | | E(HARM)=0.000 E(CDIH)=25.946 E(NCS )=0.000 E(NOE )=62.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.130 E(kin)=55.508 temperature=2.083 | | Etotal =60.875 grad(E)=0.231 E(BOND)=44.309 E(ANGL)=59.643 | | E(DIHE)=15.041 E(IMPR)=5.287 E(VDW )=41.042 E(ELEC)=71.783 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=6.231 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3942.784 E(kin)=13334.269 temperature=500.325 | | Etotal =-17277.053 grad(E)=34.795 E(BOND)=4197.907 E(ANGL)=3510.812 | | E(DIHE)=2604.540 E(IMPR)=331.590 E(VDW )=932.824 E(ELEC)=-28950.026 | | E(HARM)=0.000 E(CDIH)=23.665 E(NCS )=0.000 E(NOE )=71.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=765.631 E(kin)=71.842 temperature=2.696 | | Etotal =760.329 grad(E)=0.527 E(BOND)=130.885 E(ANGL)=67.430 | | E(DIHE)=110.692 E(IMPR)=19.321 E(VDW )=194.432 E(ELEC)=444.918 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=10.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1055879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4453.349 E(kin)=13292.871 temperature=498.772 | | Etotal =-17746.220 grad(E)=34.504 E(BOND)=4137.236 E(ANGL)=3432.779 | | E(DIHE)=2515.284 E(IMPR)=349.631 E(VDW )=712.691 E(ELEC)=-28983.113 | | E(HARM)=0.000 E(CDIH)=26.460 E(NCS )=0.000 E(NOE )=62.813 | | 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)=-4448.697 E(kin)=13316.190 temperature=499.647 | | Etotal =-17764.887 grad(E)=34.446 E(BOND)=4112.086 E(ANGL)=3467.940 | | E(DIHE)=2523.793 E(IMPR)=330.257 E(VDW )=642.452 E(ELEC)=-28928.696 | | E(HARM)=0.000 E(CDIH)=23.107 E(NCS )=0.000 E(NOE )=64.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.980 E(kin)=46.311 temperature=1.738 | | Etotal =45.613 grad(E)=0.190 E(BOND)=46.924 E(ANGL)=46.502 | | E(DIHE)=7.231 E(IMPR)=10.291 E(VDW )=22.430 E(ELEC)=46.476 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=7.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3955.756 E(kin)=13333.806 temperature=500.308 | | Etotal =-17289.561 grad(E)=34.786 E(BOND)=4195.707 E(ANGL)=3509.712 | | E(DIHE)=2602.470 E(IMPR)=331.556 E(VDW )=925.379 E(ELEC)=-28949.479 | | E(HARM)=0.000 E(CDIH)=23.651 E(NCS )=0.000 E(NOE )=71.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=759.986 E(kin)=71.358 temperature=2.677 | | Etotal =754.504 grad(E)=0.524 E(BOND)=130.124 E(ANGL)=67.317 | | E(DIHE)=110.013 E(IMPR)=19.144 E(VDW )=197.367 E(ELEC)=439.253 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=10.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1056196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4441.917 E(kin)=13387.278 temperature=502.314 | | Etotal =-17829.195 grad(E)=34.274 E(BOND)=4159.484 E(ANGL)=3390.648 | | E(DIHE)=2514.741 E(IMPR)=333.682 E(VDW )=726.348 E(ELEC)=-29042.187 | | E(HARM)=0.000 E(CDIH)=27.378 E(NCS )=0.000 E(NOE )=60.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4449.255 E(kin)=13325.535 temperature=499.997 | | Etotal =-17774.790 grad(E)=34.452 E(BOND)=4125.359 E(ANGL)=3471.750 | | E(DIHE)=2534.222 E(IMPR)=334.384 E(VDW )=742.503 E(ELEC)=-29069.338 | | E(HARM)=0.000 E(CDIH)=23.509 E(NCS )=0.000 E(NOE )=62.820 | | 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)=36.476 E(kin)=56.213 temperature=2.109 | | Etotal =62.421 grad(E)=0.153 E(BOND)=50.314 E(ANGL)=49.693 | | E(DIHE)=6.991 E(IMPR)=6.323 E(VDW )=70.048 E(ELEC)=95.420 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=4.976 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3968.093 E(kin)=13333.599 temperature=500.300 | | Etotal =-17301.692 grad(E)=34.778 E(BOND)=4193.948 E(ANGL)=3508.763 | | E(DIHE)=2600.763 E(IMPR)=331.627 E(VDW )=920.807 E(ELEC)=-28952.476 | | E(HARM)=0.000 E(CDIH)=23.647 E(NCS )=0.000 E(NOE )=71.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=754.393 E(kin)=71.031 temperature=2.665 | | Etotal =748.920 grad(E)=0.521 E(BOND)=129.201 E(ANGL)=67.195 | | E(DIHE)=109.156 E(IMPR)=18.935 E(VDW )=197.276 E(ELEC)=434.393 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=10.136 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8941 SELRPN: 0 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.04959 0.02599 -0.03667 ang. mom. [amu A/ps] :-391111.23584-104614.97992 -39050.25394 kin. ener. [Kcal/mol] : 2.39299 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 21813 exclusions, 7197 interactions(1-4) and 14616 GB exclusions NBONDS: found 1055247 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)=-2601.398 E(kin)=13390.807 temperature=502.446 | | Etotal =-15992.205 grad(E)=33.829 E(BOND)=4093.108 E(ANGL)=3484.047 | | E(DIHE)=4191.235 E(IMPR)=467.154 E(VDW )=726.348 E(ELEC)=-29042.187 | | E(HARM)=0.000 E(CDIH)=27.378 E(NCS )=0.000 E(NOE )=60.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1055264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2805.072 E(kin)=13273.622 temperature=498.049 | | Etotal =-16078.695 grad(E)=34.692 E(BOND)=4208.109 E(ANGL)=3471.456 | | E(DIHE)=3973.467 E(IMPR)=421.180 E(VDW )=619.459 E(ELEC)=-28870.104 | | E(HARM)=0.000 E(CDIH)=23.484 E(NCS )=0.000 E(NOE )=74.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2631.102 E(kin)=13351.041 temperature=500.954 | | Etotal =-15982.143 grad(E)=34.908 E(BOND)=4146.757 E(ANGL)=3574.421 | | E(DIHE)=4069.965 E(IMPR)=422.570 E(VDW )=657.373 E(ELEC)=-28941.337 | | E(HARM)=0.000 E(CDIH)=23.274 E(NCS )=0.000 E(NOE )=64.834 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.935 E(kin)=119.009 temperature=4.465 | | Etotal =180.752 grad(E)=0.542 E(BOND)=66.417 E(ANGL)=93.005 | | E(DIHE)=58.500 E(IMPR)=19.552 E(VDW )=60.175 E(ELEC)=40.400 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=8.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1056278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2878.309 E(kin)=13375.611 temperature=501.876 | | Etotal =-16253.920 grad(E)=34.937 E(BOND)=4168.651 E(ANGL)=3494.958 | | E(DIHE)=3953.940 E(IMPR)=377.633 E(VDW )=755.605 E(ELEC)=-29090.024 | | E(HARM)=0.000 E(CDIH)=18.554 E(NCS )=0.000 E(NOE )=66.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2800.817 E(kin)=13341.074 temperature=500.580 | | Etotal =-16141.891 grad(E)=34.774 E(BOND)=4123.320 E(ANGL)=3531.912 | | E(DIHE)=3966.808 E(IMPR)=402.860 E(VDW )=727.566 E(ELEC)=-28997.357 | | E(HARM)=0.000 E(CDIH)=23.372 E(NCS )=0.000 E(NOE )=79.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.982 E(kin)=82.431 temperature=3.093 | | Etotal =97.207 grad(E)=0.409 E(BOND)=61.080 E(ANGL)=67.826 | | E(DIHE)=11.887 E(IMPR)=10.306 E(VDW )=47.900 E(ELEC)=58.555 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=12.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2715.959 E(kin)=13346.057 temperature=500.767 | | Etotal =-16062.017 grad(E)=34.841 E(BOND)=4135.038 E(ANGL)=3553.167 | | E(DIHE)=4018.386 E(IMPR)=412.715 E(VDW )=692.470 E(ELEC)=-28969.347 | | E(HARM)=0.000 E(CDIH)=23.323 E(NCS )=0.000 E(NOE )=72.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.079 E(kin)=102.488 temperature=3.846 | | Etotal =165.650 grad(E)=0.485 E(BOND)=64.871 E(ANGL)=84.124 | | E(DIHE)=66.649 E(IMPR)=18.476 E(VDW )=64.727 E(ELEC)=57.576 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=13.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1056585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2865.778 E(kin)=13300.186 temperature=499.046 | | Etotal =-16165.965 grad(E)=35.150 E(BOND)=4169.243 E(ANGL)=3474.323 | | E(DIHE)=3970.742 E(IMPR)=399.133 E(VDW )=807.564 E(ELEC)=-29090.016 | | E(HARM)=0.000 E(CDIH)=26.544 E(NCS )=0.000 E(NOE )=76.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2899.791 E(kin)=13321.736 temperature=499.855 | | Etotal =-16221.528 grad(E)=34.737 E(BOND)=4132.462 E(ANGL)=3500.765 | | E(DIHE)=3972.500 E(IMPR)=395.699 E(VDW )=878.066 E(ELEC)=-29199.895 | | E(HARM)=0.000 E(CDIH)=27.036 E(NCS )=0.000 E(NOE )=71.840 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.163 E(kin)=62.700 temperature=2.353 | | Etotal =64.743 grad(E)=0.268 E(BOND)=58.903 E(ANGL)=61.822 | | E(DIHE)=9.031 E(IMPR)=10.404 E(VDW )=67.424 E(ELEC)=76.220 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=8.828 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2777.237 E(kin)=13337.950 temperature=500.463 | | Etotal =-16115.187 grad(E)=34.806 E(BOND)=4134.179 E(ANGL)=3535.699 | | E(DIHE)=4003.091 E(IMPR)=407.043 E(VDW )=754.335 E(ELEC)=-29046.196 | | E(HARM)=0.000 E(CDIH)=24.561 E(NCS )=0.000 E(NOE )=72.101 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.811 E(kin)=91.893 temperature=3.448 | | Etotal =159.200 grad(E)=0.428 E(BOND)=62.957 E(ANGL)=81.254 | | E(DIHE)=58.792 E(IMPR)=18.111 E(VDW )=109.375 E(ELEC)=126.326 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=11.795 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1056306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3012.165 E(kin)=13302.234 temperature=499.123 | | Etotal =-16314.400 grad(E)=35.016 E(BOND)=4110.278 E(ANGL)=3565.469 | | E(DIHE)=3937.225 E(IMPR)=377.610 E(VDW )=662.397 E(ELEC)=-29071.886 | | E(HARM)=0.000 E(CDIH)=25.139 E(NCS )=0.000 E(NOE )=79.369 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2930.518 E(kin)=13344.493 temperature=500.709 | | Etotal =-16275.011 grad(E)=34.770 E(BOND)=4128.644 E(ANGL)=3521.050 | | E(DIHE)=3961.611 E(IMPR)=388.685 E(VDW )=763.907 E(ELEC)=-29135.094 | | E(HARM)=0.000 E(CDIH)=22.601 E(NCS )=0.000 E(NOE )=73.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.252 E(kin)=73.001 temperature=2.739 | | Etotal =85.302 grad(E)=0.299 E(BOND)=61.557 E(ANGL)=61.967 | | E(DIHE)=17.179 E(IMPR)=7.664 E(VDW )=102.996 E(ELEC)=75.321 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=10.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2815.557 E(kin)=13339.586 temperature=500.525 | | Etotal =-16155.143 grad(E)=34.797 E(BOND)=4132.796 E(ANGL)=3532.037 | | E(DIHE)=3992.721 E(IMPR)=402.453 E(VDW )=756.728 E(ELEC)=-29068.421 | | E(HARM)=0.000 E(CDIH)=24.071 E(NCS )=0.000 E(NOE )=72.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.872 E(kin)=87.599 temperature=3.287 | | Etotal =160.054 grad(E)=0.400 E(BOND)=62.655 E(ANGL)=77.148 | | E(DIHE)=54.669 E(IMPR)=17.997 E(VDW )=107.896 E(ELEC)=121.937 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=11.563 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : -0.03918 -0.01277 -0.00150 ang. mom. [amu A/ps] : 280590.37154-238091.79858-394531.56415 kin. ener. [Kcal/mol] : 0.90832 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-3375.768 E(kin)=12763.274 temperature=478.900 | | Etotal =-16139.042 grad(E)=34.563 E(BOND)=4038.939 E(ANGL)=3661.121 | | E(DIHE)=3937.225 E(IMPR)=528.654 E(VDW )=662.397 E(ELEC)=-29071.886 | | E(HARM)=0.000 E(CDIH)=25.139 E(NCS )=0.000 E(NOE )=79.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1055484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3965.849 E(kin)=12764.110 temperature=478.932 | | Etotal =-16729.959 grad(E)=34.317 E(BOND)=3989.118 E(ANGL)=3330.179 | | E(DIHE)=3946.946 E(IMPR)=472.231 E(VDW )=637.758 E(ELEC)=-29208.983 | | E(HARM)=0.000 E(CDIH)=24.270 E(NCS )=0.000 E(NOE )=78.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3721.300 E(kin)=12732.915 temperature=477.761 | | Etotal =-16454.216 grad(E)=34.653 E(BOND)=4080.871 E(ANGL)=3467.633 | | E(DIHE)=3948.089 E(IMPR)=463.356 E(VDW )=648.031 E(ELEC)=-29153.190 | | E(HARM)=0.000 E(CDIH)=20.336 E(NCS )=0.000 E(NOE )=70.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.529 E(kin)=50.498 temperature=1.895 | | Etotal =157.321 grad(E)=0.193 E(BOND)=50.517 E(ANGL)=76.351 | | E(DIHE)=12.770 E(IMPR)=22.508 E(VDW )=36.289 E(ELEC)=71.071 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1056846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4099.240 E(kin)=12599.481 temperature=472.755 | | Etotal =-16698.721 grad(E)=34.460 E(BOND)=4014.503 E(ANGL)=3393.250 | | E(DIHE)=3943.397 E(IMPR)=456.588 E(VDW )=736.665 E(ELEC)=-29343.093 | | E(HARM)=0.000 E(CDIH)=30.785 E(NCS )=0.000 E(NOE )=69.185 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4064.833 E(kin)=12672.749 temperature=475.504 | | Etotal =-16737.582 grad(E)=34.371 E(BOND)=4031.676 E(ANGL)=3408.738 | | E(DIHE)=3958.527 E(IMPR)=452.754 E(VDW )=751.630 E(ELEC)=-29437.228 | | E(HARM)=0.000 E(CDIH)=26.081 E(NCS )=0.000 E(NOE )=70.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.442 E(kin)=63.198 temperature=2.371 | | Etotal =66.272 grad(E)=0.109 E(BOND)=47.404 E(ANGL)=47.921 | | E(DIHE)=8.170 E(IMPR)=15.231 E(VDW )=50.456 E(ELEC)=65.202 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=6.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3893.067 E(kin)=12702.832 temperature=476.632 | | Etotal =-16595.899 grad(E)=34.512 E(BOND)=4056.273 E(ANGL)=3438.186 | | E(DIHE)=3953.308 E(IMPR)=458.055 E(VDW )=699.830 E(ELEC)=-29295.209 | | E(HARM)=0.000 E(CDIH)=23.209 E(NCS )=0.000 E(NOE )=70.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=213.741 E(kin)=64.630 temperature=2.425 | | Etotal =186.132 grad(E)=0.211 E(BOND)=54.814 E(ANGL)=70.215 | | E(DIHE)=11.922 E(IMPR)=19.935 E(VDW )=67.930 E(ELEC)=157.545 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=6.812 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1057330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4233.389 E(kin)=12715.270 temperature=477.099 | | Etotal =-16948.659 grad(E)=34.100 E(BOND)=3925.453 E(ANGL)=3399.295 | | E(DIHE)=3945.781 E(IMPR)=437.296 E(VDW )=701.964 E(ELEC)=-29441.587 | | E(HARM)=0.000 E(CDIH)=19.081 E(NCS )=0.000 E(NOE )=64.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4148.252 E(kin)=12677.896 temperature=475.697 | | Etotal =-16826.148 grad(E)=34.273 E(BOND)=4031.391 E(ANGL)=3406.872 | | E(DIHE)=3944.735 E(IMPR)=445.439 E(VDW )=784.873 E(ELEC)=-29535.632 | | E(HARM)=0.000 E(CDIH)=22.397 E(NCS )=0.000 E(NOE )=73.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.219 E(kin)=40.751 temperature=1.529 | | Etotal =69.166 grad(E)=0.169 E(BOND)=45.256 E(ANGL)=37.465 | | E(DIHE)=12.303 E(IMPR)=11.543 E(VDW )=39.850 E(ELEC)=63.136 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=7.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3978.128 E(kin)=12694.520 temperature=476.321 | | Etotal =-16672.648 grad(E)=34.432 E(BOND)=4047.979 E(ANGL)=3427.748 | | E(DIHE)=3950.450 E(IMPR)=453.849 E(VDW )=728.178 E(ELEC)=-29375.350 | | E(HARM)=0.000 E(CDIH)=22.938 E(NCS )=0.000 E(NOE )=71.559 | | 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 150 steps ----------------------- | E(kin)+E(total)=214.015 E(kin)=58.961 temperature=2.212 | | Etotal =190.977 grad(E)=0.228 E(BOND)=53.135 E(ANGL)=63.028 | | E(DIHE)=12.710 E(IMPR)=18.567 E(VDW )=72.200 E(ELEC)=175.274 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=7.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1059291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4218.905 E(kin)=12718.167 temperature=477.208 | | Etotal =-16937.072 grad(E)=33.991 E(BOND)=3990.311 E(ANGL)=3435.296 | | E(DIHE)=3969.492 E(IMPR)=446.194 E(VDW )=767.643 E(ELEC)=-29642.695 | | E(HARM)=0.000 E(CDIH)=21.551 E(NCS )=0.000 E(NOE )=75.136 | | 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)=-4185.779 E(kin)=12657.274 temperature=474.923 | | Etotal =-16843.053 grad(E)=34.264 E(BOND)=4023.881 E(ANGL)=3401.886 | | E(DIHE)=3963.501 E(IMPR)=442.034 E(VDW )=744.093 E(ELEC)=-29498.418 | | E(HARM)=0.000 E(CDIH)=21.715 E(NCS )=0.000 E(NOE )=58.256 | | 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)=31.102 E(kin)=48.118 temperature=1.805 | | Etotal =50.952 grad(E)=0.113 E(BOND)=46.524 E(ANGL)=48.674 | | E(DIHE)=10.451 E(IMPR)=11.324 E(VDW )=26.970 E(ELEC)=68.172 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=5.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4030.041 E(kin)=12685.209 temperature=475.971 | | Etotal =-16715.250 grad(E)=34.390 E(BOND)=4041.955 E(ANGL)=3421.282 | | E(DIHE)=3953.713 E(IMPR)=450.896 E(VDW )=732.156 E(ELEC)=-29406.117 | | E(HARM)=0.000 E(CDIH)=22.632 E(NCS )=0.000 E(NOE )=68.233 | | 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 200 steps ----------------------- | E(kin)+E(total)=206.587 E(kin)=58.705 temperature=2.203 | | Etotal =182.888 grad(E)=0.218 E(BOND)=52.607 E(ANGL)=60.804 | | E(DIHE)=13.431 E(IMPR)=17.798 E(VDW )=64.335 E(ELEC)=164.445 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=8.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.04739 0.01561 0.01504 ang. mom. [amu A/ps] : 341029.27936-251237.59110-162763.24022 kin. ener. [Kcal/mol] : 1.45103 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-4805.620 E(kin)=11927.151 temperature=447.528 | | Etotal =-16732.771 grad(E)=33.646 E(BOND)=3924.772 E(ANGL)=3526.658 | | E(DIHE)=3969.492 E(IMPR)=624.672 E(VDW )=767.643 E(ELEC)=-29642.695 | | E(HARM)=0.000 E(CDIH)=21.551 E(NCS )=0.000 E(NOE )=75.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1061144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5391.588 E(kin)=11970.578 temperature=449.157 | | Etotal =-17362.167 grad(E)=33.551 E(BOND)=3910.538 E(ANGL)=3188.776 | | E(DIHE)=3940.736 E(IMPR)=479.865 E(VDW )=639.621 E(ELEC)=-29605.248 | | E(HARM)=0.000 E(CDIH)=25.489 E(NCS )=0.000 E(NOE )=58.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5106.500 E(kin)=12066.696 temperature=452.763 | | Etotal =-17173.196 grad(E)=33.577 E(BOND)=3918.494 E(ANGL)=3247.791 | | E(DIHE)=3960.904 E(IMPR)=506.904 E(VDW )=658.090 E(ELEC)=-29552.278 | | E(HARM)=0.000 E(CDIH)=24.704 E(NCS )=0.000 E(NOE )=62.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=204.038 E(kin)=62.583 temperature=2.348 | | Etotal =201.535 grad(E)=0.200 E(BOND)=49.589 E(ANGL)=87.135 | | E(DIHE)=11.120 E(IMPR)=44.158 E(VDW )=28.690 E(ELEC)=55.020 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1061755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5514.168 E(kin)=12034.540 temperature=451.557 | | Etotal =-17548.708 grad(E)=33.557 E(BOND)=3943.008 E(ANGL)=3170.658 | | E(DIHE)=3951.763 E(IMPR)=492.345 E(VDW )=795.873 E(ELEC)=-29988.587 | | E(HARM)=0.000 E(CDIH)=24.514 E(NCS )=0.000 E(NOE )=61.717 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5425.928 E(kin)=12011.368 temperature=450.687 | | Etotal =-17437.296 grad(E)=33.352 E(BOND)=3879.906 E(ANGL)=3202.477 | | E(DIHE)=3940.884 E(IMPR)=474.461 E(VDW )=704.079 E(ELEC)=-29730.756 | | E(HARM)=0.000 E(CDIH)=22.497 E(NCS )=0.000 E(NOE )=69.155 | | 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)=42.198 E(kin)=64.597 temperature=2.424 | | Etotal =79.998 grad(E)=0.161 E(BOND)=45.506 E(ANGL)=57.972 | | E(DIHE)=11.231 E(IMPR)=14.249 E(VDW )=50.085 E(ELEC)=107.826 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=8.153 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5266.214 E(kin)=12039.032 temperature=451.725 | | Etotal =-17305.246 grad(E)=33.465 E(BOND)=3899.200 E(ANGL)=3225.134 | | E(DIHE)=3950.894 E(IMPR)=490.682 E(VDW )=681.085 E(ELEC)=-29641.517 | | E(HARM)=0.000 E(CDIH)=23.601 E(NCS )=0.000 E(NOE )=65.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=217.289 E(kin)=69.354 temperature=2.602 | | Etotal =202.349 grad(E)=0.214 E(BOND)=51.354 E(ANGL)=77.395 | | E(DIHE)=15.003 E(IMPR)=36.601 E(VDW )=46.846 E(ELEC)=123.654 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=8.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1062688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5796.560 E(kin)=12079.521 temperature=453.245 | | Etotal =-17876.081 grad(E)=33.055 E(BOND)=3797.899 E(ANGL)=3161.578 | | E(DIHE)=3931.075 E(IMPR)=502.634 E(VDW )=1013.428 E(ELEC)=-30369.608 | | E(HARM)=0.000 E(CDIH)=32.668 E(NCS )=0.000 E(NOE )=54.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5706.244 E(kin)=12026.893 temperature=451.270 | | Etotal =-17733.137 grad(E)=33.213 E(BOND)=3871.863 E(ANGL)=3199.858 | | E(DIHE)=3947.235 E(IMPR)=488.759 E(VDW )=926.387 E(ELEC)=-30258.809 | | E(HARM)=0.000 E(CDIH)=23.708 E(NCS )=0.000 E(NOE )=67.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.787 E(kin)=63.383 temperature=2.378 | | Etotal =90.641 grad(E)=0.153 E(BOND)=48.306 E(ANGL)=46.025 | | E(DIHE)=6.820 E(IMPR)=14.248 E(VDW )=55.648 E(ELEC)=103.529 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=10.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5412.891 E(kin)=12034.986 temperature=451.574 | | Etotal =-17447.876 grad(E)=33.381 E(BOND)=3890.088 E(ANGL)=3216.709 | | E(DIHE)=3949.674 E(IMPR)=490.041 E(VDW )=762.852 E(ELEC)=-29847.281 | | E(HARM)=0.000 E(CDIH)=23.636 E(NCS )=0.000 E(NOE )=66.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=277.413 E(kin)=67.665 temperature=2.539 | | Etotal =265.937 grad(E)=0.229 E(BOND)=51.981 E(ANGL)=69.580 | | E(DIHE)=12.982 E(IMPR)=31.009 E(VDW )=125.965 E(ELEC)=313.758 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=8.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1064119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5908.450 E(kin)=12051.230 temperature=452.183 | | Etotal =-17959.680 grad(E)=32.895 E(BOND)=3750.587 E(ANGL)=3136.293 | | E(DIHE)=3950.718 E(IMPR)=475.920 E(VDW )=982.907 E(ELEC)=-30358.456 | | E(HARM)=0.000 E(CDIH)=34.290 E(NCS )=0.000 E(NOE )=68.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5865.229 E(kin)=12005.385 temperature=450.463 | | Etotal =-17870.614 grad(E)=33.130 E(BOND)=3858.386 E(ANGL)=3187.184 | | E(DIHE)=3946.741 E(IMPR)=483.336 E(VDW )=974.094 E(ELEC)=-30406.848 | | E(HARM)=0.000 E(CDIH)=24.474 E(NCS )=0.000 E(NOE )=62.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.823 E(kin)=53.234 temperature=1.997 | | Etotal =62.928 grad(E)=0.165 E(BOND)=43.270 E(ANGL)=39.775 | | E(DIHE)=16.691 E(IMPR)=13.559 E(VDW )=39.838 E(ELEC)=47.176 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=5.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5525.975 E(kin)=12027.585 temperature=451.296 | | Etotal =-17553.561 grad(E)=33.318 E(BOND)=3882.163 E(ANGL)=3209.328 | | E(DIHE)=3948.941 E(IMPR)=488.365 E(VDW )=815.663 E(ELEC)=-29987.173 | | E(HARM)=0.000 E(CDIH)=23.846 E(NCS )=0.000 E(NOE )=65.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=310.644 E(kin)=65.625 temperature=2.462 | | Etotal =295.871 grad(E)=0.240 E(BOND)=51.798 E(ANGL)=64.730 | | E(DIHE)=14.059 E(IMPR)=27.849 E(VDW )=143.749 E(ELEC)=364.827 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=8.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.00758 -0.03998 0.01948 ang. mom. [amu A/ps] : 163178.90600-296224.24294-292205.83598 kin. ener. [Kcal/mol] : 1.08748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-6382.707 E(kin)=11361.513 temperature=426.304 | | Etotal =-17744.219 grad(E)=32.596 E(BOND)=3685.714 E(ANGL)=3226.258 | | E(DIHE)=3950.718 E(IMPR)=666.287 E(VDW )=982.907 E(ELEC)=-30358.456 | | E(HARM)=0.000 E(CDIH)=34.290 E(NCS )=0.000 E(NOE )=68.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1065430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7015.974 E(kin)=11352.844 temperature=425.979 | | Etotal =-18368.818 grad(E)=32.262 E(BOND)=3670.979 E(ANGL)=2979.666 | | E(DIHE)=3949.706 E(IMPR)=528.758 E(VDW )=783.469 E(ELEC)=-30358.525 | | E(HARM)=0.000 E(CDIH)=17.985 E(NCS )=0.000 E(NOE )=59.144 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6763.132 E(kin)=11405.059 temperature=427.938 | | Etotal =-18168.190 grad(E)=32.298 E(BOND)=3695.841 E(ANGL)=3120.270 | | E(DIHE)=3947.098 E(IMPR)=552.672 E(VDW )=811.985 E(ELEC)=-30382.872 | | E(HARM)=0.000 E(CDIH)=22.742 E(NCS )=0.000 E(NOE )=64.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=203.446 E(kin)=57.569 temperature=2.160 | | Etotal =182.557 grad(E)=0.222 E(BOND)=45.633 E(ANGL)=52.617 | | E(DIHE)=9.129 E(IMPR)=37.090 E(VDW )=68.992 E(ELEC)=47.851 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=9.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1065418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7046.995 E(kin)=11367.847 temperature=426.541 | | Etotal =-18414.841 grad(E)=32.221 E(BOND)=3656.495 E(ANGL)=3035.891 | | E(DIHE)=3923.687 E(IMPR)=490.008 E(VDW )=962.747 E(ELEC)=-30561.060 | | E(HARM)=0.000 E(CDIH)=17.890 E(NCS )=0.000 E(NOE )=59.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7054.603 E(kin)=11330.303 temperature=425.133 | | Etotal =-18384.906 grad(E)=32.088 E(BOND)=3658.156 E(ANGL)=3020.454 | | E(DIHE)=3944.081 E(IMPR)=504.527 E(VDW )=818.955 E(ELEC)=-30419.438 | | E(HARM)=0.000 E(CDIH)=20.096 E(NCS )=0.000 E(NOE )=68.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.343 E(kin)=58.078 temperature=2.179 | | Etotal =60.334 grad(E)=0.200 E(BOND)=44.713 E(ANGL)=51.706 | | E(DIHE)=14.746 E(IMPR)=21.028 E(VDW )=78.451 E(ELEC)=89.522 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=8.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6908.867 E(kin)=11367.681 temperature=426.535 | | Etotal =-18276.548 grad(E)=32.193 E(BOND)=3676.998 E(ANGL)=3070.362 | | E(DIHE)=3945.590 E(IMPR)=528.600 E(VDW )=815.470 E(ELEC)=-30401.155 | | E(HARM)=0.000 E(CDIH)=21.419 E(NCS )=0.000 E(NOE )=66.168 | | 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 100 steps ----------------------- | E(kin)+E(total)=205.757 E(kin)=68.853 temperature=2.583 | | Etotal =173.854 grad(E)=0.236 E(BOND)=48.948 E(ANGL)=72.193 | | E(DIHE)=12.356 E(IMPR)=38.580 E(VDW )=73.955 E(ELEC)=74.069 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=9.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1067673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7065.441 E(kin)=11276.927 temperature=423.130 | | Etotal =-18342.368 grad(E)=32.692 E(BOND)=3781.035 E(ANGL)=3013.521 | | E(DIHE)=3918.805 E(IMPR)=483.875 E(VDW )=1030.616 E(ELEC)=-30662.484 | | E(HARM)=0.000 E(CDIH)=16.202 E(NCS )=0.000 E(NOE )=76.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7136.341 E(kin)=11329.410 temperature=425.099 | | Etotal =-18465.751 grad(E)=32.084 E(BOND)=3665.610 E(ANGL)=3009.631 | | E(DIHE)=3897.014 E(IMPR)=492.073 E(VDW )=1033.998 E(ELEC)=-30651.802 | | E(HARM)=0.000 E(CDIH)=19.908 E(NCS )=0.000 E(NOE )=67.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.501 E(kin)=61.740 temperature=2.317 | | Etotal =71.928 grad(E)=0.259 E(BOND)=34.858 E(ANGL)=44.790 | | E(DIHE)=16.198 E(IMPR)=15.645 E(VDW )=62.577 E(ELEC)=38.986 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=7.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6984.692 E(kin)=11354.924 temperature=426.057 | | Etotal =-18339.616 grad(E)=32.157 E(BOND)=3673.202 E(ANGL)=3050.118 | | E(DIHE)=3929.398 E(IMPR)=516.424 E(VDW )=888.313 E(ELEC)=-30484.704 | | E(HARM)=0.000 E(CDIH)=20.915 E(NCS )=0.000 E(NOE )=66.717 | | 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 150 steps ----------------------- | E(kin)+E(total)=201.029 E(kin)=68.968 temperature=2.588 | | Etotal =172.713 grad(E)=0.249 E(BOND)=45.068 E(ANGL)=70.448 | | E(DIHE)=26.713 E(IMPR)=37.018 E(VDW )=124.754 E(ELEC)=134.629 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=8.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1069641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7295.114 E(kin)=11344.733 temperature=425.674 | | Etotal =-18639.848 grad(E)=32.163 E(BOND)=3647.363 E(ANGL)=3012.349 | | E(DIHE)=3920.735 E(IMPR)=510.171 E(VDW )=887.390 E(ELEC)=-30705.032 | | E(HARM)=0.000 E(CDIH)=19.918 E(NCS )=0.000 E(NOE )=67.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7222.528 E(kin)=11355.961 temperature=426.095 | | Etotal =-18578.489 grad(E)=31.999 E(BOND)=3642.740 E(ANGL)=3006.543 | | E(DIHE)=3920.947 E(IMPR)=506.508 E(VDW )=884.374 E(ELEC)=-30625.313 | | E(HARM)=0.000 E(CDIH)=19.548 E(NCS )=0.000 E(NOE )=66.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.449 E(kin)=54.426 temperature=2.042 | | Etotal =75.685 grad(E)=0.225 E(BOND)=44.364 E(ANGL)=43.840 | | E(DIHE)=9.991 E(IMPR)=14.252 E(VDW )=70.358 E(ELEC)=45.897 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=6.815 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7044.151 E(kin)=11355.183 temperature=426.066 | | Etotal =-18399.334 grad(E)=32.117 E(BOND)=3665.587 E(ANGL)=3039.224 | | E(DIHE)=3927.285 E(IMPR)=513.945 E(VDW )=887.328 E(ELEC)=-30519.856 | | E(HARM)=0.000 E(CDIH)=20.574 E(NCS )=0.000 E(NOE )=66.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.320 E(kin)=65.637 temperature=2.463 | | Etotal =185.750 grad(E)=0.253 E(BOND)=46.791 E(ANGL)=67.518 | | E(DIHE)=23.949 E(IMPR)=33.121 E(VDW )=113.636 E(ELEC)=133.519 | | E(HARM)=0.000 E(CDIH)=4.399 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.02687 -0.00501 0.01095 ang. mom. [amu A/ps] :-198845.32973 181193.29041 -19324.78082 kin. ener. [Kcal/mol] : 0.46331 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-7883.187 E(kin)=10529.144 temperature=395.072 | | Etotal =-18412.331 grad(E)=31.969 E(BOND)=3590.372 E(ANGL)=3092.789 | | E(DIHE)=3920.735 E(IMPR)=714.239 E(VDW )=887.390 E(ELEC)=-30705.032 | | E(HARM)=0.000 E(CDIH)=19.918 E(NCS )=0.000 E(NOE )=67.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1071881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8408.402 E(kin)=10628.397 temperature=398.796 | | Etotal =-19036.798 grad(E)=31.342 E(BOND)=3536.485 E(ANGL)=2846.034 | | E(DIHE)=3910.226 E(IMPR)=502.233 E(VDW )=987.526 E(ELEC)=-30907.566 | | E(HARM)=0.000 E(CDIH)=18.739 E(NCS )=0.000 E(NOE )=69.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8164.655 E(kin)=10726.998 temperature=402.496 | | Etotal =-18891.653 grad(E)=31.379 E(BOND)=3561.483 E(ANGL)=2873.360 | | E(DIHE)=3921.033 E(IMPR)=554.416 E(VDW )=831.088 E(ELEC)=-30721.358 | | E(HARM)=0.000 E(CDIH)=18.818 E(NCS )=0.000 E(NOE )=69.509 | | 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 50 steps ----------------------- | E(kin)+E(total)=167.650 E(kin)=65.309 temperature=2.451 | | Etotal =167.264 grad(E)=0.345 E(BOND)=45.495 E(ANGL)=64.801 | | E(DIHE)=12.425 E(IMPR)=56.594 E(VDW )=63.203 E(ELEC)=93.461 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=7.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1074335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8750.737 E(kin)=10640.357 temperature=399.245 | | Etotal =-19391.094 grad(E)=31.061 E(BOND)=3577.985 E(ANGL)=2833.462 | | E(DIHE)=3960.650 E(IMPR)=494.942 E(VDW )=1025.425 E(ELEC)=-31356.291 | | E(HARM)=0.000 E(CDIH)=22.304 E(NCS )=0.000 E(NOE )=50.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8573.597 E(kin)=10702.500 temperature=401.576 | | Etotal =-19276.097 grad(E)=31.074 E(BOND)=3525.546 E(ANGL)=2826.450 | | E(DIHE)=3915.843 E(IMPR)=502.298 E(VDW )=1023.398 E(ELEC)=-31155.070 | | E(HARM)=0.000 E(CDIH)=19.737 E(NCS )=0.000 E(NOE )=65.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.106 E(kin)=70.750 temperature=2.655 | | Etotal =152.405 grad(E)=0.290 E(BOND)=46.521 E(ANGL)=48.889 | | E(DIHE)=20.890 E(IMPR)=11.251 E(VDW )=29.031 E(ELEC)=120.392 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=4.690 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8369.126 E(kin)=10714.749 temperature=402.036 | | Etotal =-19083.875 grad(E)=31.227 E(BOND)=3543.514 E(ANGL)=2849.905 | | E(DIHE)=3918.438 E(IMPR)=528.357 E(VDW )=927.243 E(ELEC)=-30938.214 | | E(HARM)=0.000 E(CDIH)=19.277 E(NCS )=0.000 E(NOE )=67.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=255.194 E(kin)=69.177 temperature=2.596 | | Etotal =250.103 grad(E)=0.353 E(BOND)=49.395 E(ANGL)=62.006 | | E(DIHE)=17.382 E(IMPR)=48.413 E(VDW )=108.002 E(ELEC)=242.159 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=6.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1076656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8973.007 E(kin)=10664.424 temperature=400.148 | | Etotal =-19637.431 grad(E)=30.579 E(BOND)=3480.819 E(ANGL)=2768.855 | | E(DIHE)=3922.615 E(IMPR)=502.766 E(VDW )=1040.189 E(ELEC)=-31436.831 | | E(HARM)=0.000 E(CDIH)=15.662 E(NCS )=0.000 E(NOE )=68.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8870.218 E(kin)=10687.396 temperature=401.010 | | Etotal =-19557.614 grad(E)=30.825 E(BOND)=3502.116 E(ANGL)=2817.830 | | E(DIHE)=3930.558 E(IMPR)=495.092 E(VDW )=1112.440 E(ELEC)=-31497.038 | | E(HARM)=0.000 E(CDIH)=19.142 E(NCS )=0.000 E(NOE )=62.247 | | 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)=67.813 E(kin)=56.794 temperature=2.131 | | Etotal =84.279 grad(E)=0.275 E(BOND)=37.638 E(ANGL)=50.628 | | E(DIHE)=12.147 E(IMPR)=15.129 E(VDW )=67.042 E(ELEC)=66.107 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=5.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8536.157 E(kin)=10705.631 temperature=401.694 | | Etotal =-19241.788 grad(E)=31.093 E(BOND)=3529.715 E(ANGL)=2839.213 | | E(DIHE)=3922.478 E(IMPR)=517.268 E(VDW )=988.975 E(ELEC)=-31124.489 | | E(HARM)=0.000 E(CDIH)=19.232 E(NCS )=0.000 E(NOE )=65.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=317.407 E(kin)=66.572 temperature=2.498 | | Etotal =306.499 grad(E)=0.380 E(BOND)=49.796 E(ANGL)=60.384 | | E(DIHE)=16.830 E(IMPR)=43.413 E(VDW )=129.986 E(ELEC)=331.583 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=6.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1079556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8997.165 E(kin)=10740.653 temperature=403.008 | | Etotal =-19737.818 grad(E)=30.412 E(BOND)=3503.483 E(ANGL)=2755.701 | | E(DIHE)=3933.528 E(IMPR)=534.935 E(VDW )=1125.326 E(ELEC)=-31667.644 | | E(HARM)=0.000 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=63.755 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8911.351 E(kin)=10665.103 temperature=400.173 | | Etotal =-19576.454 grad(E)=30.784 E(BOND)=3489.671 E(ANGL)=2805.286 | | E(DIHE)=3937.690 E(IMPR)=528.559 E(VDW )=1028.997 E(ELEC)=-31453.851 | | E(HARM)=0.000 E(CDIH)=21.151 E(NCS )=0.000 E(NOE )=66.042 | | 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)=43.652 E(kin)=58.176 temperature=2.183 | | Etotal =75.809 grad(E)=0.269 E(BOND)=30.944 E(ANGL)=46.991 | | E(DIHE)=10.836 E(IMPR)=17.014 E(VDW )=46.977 E(ELEC)=125.929 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=5.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8629.955 E(kin)=10695.499 temperature=401.314 | | Etotal =-19325.455 grad(E)=31.016 E(BOND)=3519.704 E(ANGL)=2830.731 | | E(DIHE)=3926.281 E(IMPR)=520.091 E(VDW )=998.981 E(ELEC)=-31206.829 | | E(HARM)=0.000 E(CDIH)=19.712 E(NCS )=0.000 E(NOE )=65.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=320.049 E(kin)=66.917 temperature=2.511 | | Etotal =304.784 grad(E)=0.380 E(BOND)=48.987 E(ANGL)=59.182 | | E(DIHE)=16.887 E(IMPR)=38.856 E(VDW )=116.294 E(ELEC)=326.749 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=6.338 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.02034 0.00927 -0.01734 ang. mom. [amu A/ps] :-367241.23590 562053.13974 36049.65893 kin. ener. [Kcal/mol] : 0.42751 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-9360.799 E(kin)=10139.720 temperature=380.460 | | Etotal =-19500.519 grad(E)=30.256 E(BOND)=3446.808 E(ANGL)=2835.702 | | E(DIHE)=3933.528 E(IMPR)=748.909 E(VDW )=1125.326 E(ELEC)=-31667.644 | | E(HARM)=0.000 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=63.755 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1083495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10043.661 E(kin)=10076.633 temperature=378.093 | | Etotal =-20120.294 grad(E)=29.689 E(BOND)=3355.879 E(ANGL)=2620.094 | | E(DIHE)=3941.049 E(IMPR)=500.580 E(VDW )=1108.351 E(ELEC)=-31730.552 | | E(HARM)=0.000 E(CDIH)=15.857 E(NCS )=0.000 E(NOE )=68.448 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9834.067 E(kin)=10077.072 temperature=378.109 | | Etotal =-19911.139 grad(E)=29.871 E(BOND)=3364.959 E(ANGL)=2705.360 | | E(DIHE)=3933.859 E(IMPR)=562.996 E(VDW )=1070.371 E(ELEC)=-31633.069 | | E(HARM)=0.000 E(CDIH)=17.160 E(NCS )=0.000 E(NOE )=67.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.672 E(kin)=72.901 temperature=2.735 | | Etotal =150.182 grad(E)=0.170 E(BOND)=38.952 E(ANGL)=64.114 | | E(DIHE)=7.348 E(IMPR)=60.288 E(VDW )=33.533 E(ELEC)=45.332 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=5.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1084687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10391.861 E(kin)=9932.719 temperature=372.693 | | Etotal =-20324.580 grad(E)=29.530 E(BOND)=3348.489 E(ANGL)=2633.740 | | E(DIHE)=3941.131 E(IMPR)=521.490 E(VDW )=1107.599 E(ELEC)=-31958.676 | | E(HARM)=0.000 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=67.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10241.930 E(kin)=10033.271 temperature=376.466 | | Etotal =-20275.201 grad(E)=29.566 E(BOND)=3324.569 E(ANGL)=2629.299 | | E(DIHE)=3929.040 E(IMPR)=525.472 E(VDW )=1093.147 E(ELEC)=-31860.686 | | E(HARM)=0.000 E(CDIH)=18.886 E(NCS )=0.000 E(NOE )=65.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.089 E(kin)=53.538 temperature=2.009 | | Etotal =94.078 grad(E)=0.154 E(BOND)=41.257 E(ANGL)=34.283 | | E(DIHE)=10.159 E(IMPR)=16.252 E(VDW )=21.516 E(ELEC)=69.253 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=3.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10037.998 E(kin)=10055.172 temperature=377.288 | | Etotal =-20093.170 grad(E)=29.719 E(BOND)=3344.764 E(ANGL)=2667.330 | | E(DIHE)=3931.449 E(IMPR)=544.234 E(VDW )=1081.759 E(ELEC)=-31746.878 | | E(HARM)=0.000 E(CDIH)=18.023 E(NCS )=0.000 E(NOE )=66.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=256.417 E(kin)=67.602 temperature=2.537 | | Etotal =220.993 grad(E)=0.223 E(BOND)=44.917 E(ANGL)=63.947 | | E(DIHE)=9.187 E(IMPR)=47.973 E(VDW )=30.387 E(ELEC)=127.976 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=4.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10546.271 E(kin)=10016.418 temperature=375.833 | | Etotal =-20562.688 grad(E)=29.364 E(BOND)=3329.913 E(ANGL)=2566.703 | | E(DIHE)=3914.986 E(IMPR)=517.986 E(VDW )=1113.017 E(ELEC)=-32105.904 | | E(HARM)=0.000 E(CDIH)=18.491 E(NCS )=0.000 E(NOE )=82.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10453.359 E(kin)=10015.105 temperature=375.784 | | Etotal =-20468.464 grad(E)=29.409 E(BOND)=3305.070 E(ANGL)=2611.868 | | E(DIHE)=3914.895 E(IMPR)=517.637 E(VDW )=1160.309 E(ELEC)=-32062.943 | | E(HARM)=0.000 E(CDIH)=18.360 E(NCS )=0.000 E(NOE )=66.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.076 E(kin)=44.934 temperature=1.686 | | Etotal =79.910 grad(E)=0.168 E(BOND)=34.667 E(ANGL)=40.923 | | E(DIHE)=8.130 E(IMPR)=13.232 E(VDW )=59.426 E(ELEC)=41.468 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=9.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10176.452 E(kin)=10041.816 temperature=376.786 | | Etotal =-20218.268 grad(E)=29.615 E(BOND)=3331.533 E(ANGL)=2648.842 | | E(DIHE)=3925.931 E(IMPR)=535.368 E(VDW )=1107.942 E(ELEC)=-31852.233 | | E(HARM)=0.000 E(CDIH)=18.135 E(NCS )=0.000 E(NOE )=66.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=289.184 E(kin)=63.847 temperature=2.396 | | Etotal =256.878 grad(E)=0.253 E(BOND)=45.779 E(ANGL)=62.992 | | E(DIHE)=11.799 E(IMPR)=41.831 E(VDW )=56.248 E(ELEC)=183.552 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=6.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1090541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10467.536 E(kin)=10033.691 temperature=376.482 | | Etotal =-20501.227 grad(E)=29.333 E(BOND)=3305.491 E(ANGL)=2599.945 | | E(DIHE)=3913.184 E(IMPR)=524.179 E(VDW )=1200.972 E(ELEC)=-32128.031 | | E(HARM)=0.000 E(CDIH)=20.118 E(NCS )=0.000 E(NOE )=62.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10519.880 E(kin)=9984.877 temperature=374.650 | | Etotal =-20504.757 grad(E)=29.346 E(BOND)=3283.415 E(ANGL)=2595.175 | | E(DIHE)=3912.485 E(IMPR)=514.092 E(VDW )=1149.728 E(ELEC)=-32048.913 | | E(HARM)=0.000 E(CDIH)=17.137 E(NCS )=0.000 E(NOE )=72.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.301 E(kin)=39.833 temperature=1.495 | | Etotal =45.337 grad(E)=0.167 E(BOND)=40.084 E(ANGL)=37.152 | | E(DIHE)=12.579 E(IMPR)=16.021 E(VDW )=33.503 E(ELEC)=28.712 | | E(HARM)=0.000 E(CDIH)=3.456 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 200 steps ----------------------------- | E(kin)+E(total)=-10262.309 E(kin)=10027.581 temperature=376.252 | | Etotal =-20289.890 grad(E)=29.548 E(BOND)=3319.503 E(ANGL)=2635.426 | | E(DIHE)=3922.570 E(IMPR)=530.049 E(VDW )=1118.389 E(ELEC)=-31901.403 | | E(HARM)=0.000 E(CDIH)=17.886 E(NCS )=0.000 E(NOE )=67.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=291.441 E(kin)=63.733 temperature=2.391 | | Etotal =255.720 grad(E)=0.262 E(BOND)=49.067 E(ANGL)=62.138 | | E(DIHE)=13.337 E(IMPR)=38.228 E(VDW )=54.598 E(ELEC)=180.907 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=7.650 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : -0.00723 -0.01927 -0.00759 ang. mom. [amu A/ps] : 295355.74247-149422.81481-252768.68642 kin. ener. [Kcal/mol] : 0.25706 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-11091.254 E(kin)=9181.153 temperature=344.493 | | Etotal =-20272.407 grad(E)=29.291 E(BOND)=3253.493 E(ANGL)=2671.090 | | E(DIHE)=3913.184 E(IMPR)=733.851 E(VDW )=1200.972 E(ELEC)=-32128.031 | | E(HARM)=0.000 E(CDIH)=20.118 E(NCS )=0.000 E(NOE )=62.915 | | 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 1093502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11572.102 E(kin)=9299.170 temperature=348.921 | | Etotal =-20871.272 grad(E)=28.998 E(BOND)=3262.613 E(ANGL)=2511.999 | | E(DIHE)=3930.200 E(IMPR)=496.564 E(VDW )=1198.668 E(ELEC)=-32370.235 | | E(HARM)=0.000 E(CDIH)=21.854 E(NCS )=0.000 E(NOE )=77.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11362.948 E(kin)=9390.286 temperature=352.340 | | Etotal =-20753.234 grad(E)=28.931 E(BOND)=3217.268 E(ANGL)=2524.585 | | E(DIHE)=3925.393 E(IMPR)=546.660 E(VDW )=1122.675 E(ELEC)=-32173.083 | | E(HARM)=0.000 E(CDIH)=16.163 E(NCS )=0.000 E(NOE )=67.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=195.015 E(kin)=71.169 temperature=2.670 | | Etotal =188.796 grad(E)=0.206 E(BOND)=44.059 E(ANGL)=40.660 | | E(DIHE)=9.137 E(IMPR)=48.810 E(VDW )=61.557 E(ELEC)=86.480 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=4.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1094549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11845.612 E(kin)=9374.610 temperature=351.752 | | Etotal =-21220.223 grad(E)=28.644 E(BOND)=3189.411 E(ANGL)=2434.763 | | E(DIHE)=3946.167 E(IMPR)=498.591 E(VDW )=1170.305 E(ELEC)=-32545.129 | | E(HARM)=0.000 E(CDIH)=17.163 E(NCS )=0.000 E(NOE )=68.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11721.696 E(kin)=9362.936 temperature=351.314 | | Etotal =-21084.632 grad(E)=28.686 E(BOND)=3190.759 E(ANGL)=2476.399 | | E(DIHE)=3920.751 E(IMPR)=514.994 E(VDW )=1207.830 E(ELEC)=-32483.080 | | E(HARM)=0.000 E(CDIH)=17.271 E(NCS )=0.000 E(NOE )=70.445 | | 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)=82.745 E(kin)=42.319 temperature=1.588 | | Etotal =88.905 grad(E)=0.176 E(BOND)=34.995 E(ANGL)=33.322 | | E(DIHE)=13.729 E(IMPR)=12.171 E(VDW )=28.434 E(ELEC)=60.127 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=6.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11542.322 E(kin)=9376.611 temperature=351.827 | | Etotal =-20918.933 grad(E)=28.809 E(BOND)=3204.013 E(ANGL)=2500.492 | | E(DIHE)=3923.072 E(IMPR)=530.827 E(VDW )=1165.253 E(ELEC)=-32328.081 | | E(HARM)=0.000 E(CDIH)=16.717 E(NCS )=0.000 E(NOE )=68.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.696 E(kin)=60.125 temperature=2.256 | | Etotal =221.879 grad(E)=0.228 E(BOND)=41.936 E(ANGL)=44.297 | | E(DIHE)=11.890 E(IMPR)=38.936 E(VDW )=64.123 E(ELEC)=171.964 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=5.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1095735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11933.704 E(kin)=9288.142 temperature=348.507 | | Etotal =-21221.847 grad(E)=28.261 E(BOND)=3205.928 E(ANGL)=2440.584 | | E(DIHE)=3930.404 E(IMPR)=499.813 E(VDW )=1393.204 E(ELEC)=-32786.691 | | E(HARM)=0.000 E(CDIH)=17.904 E(NCS )=0.000 E(NOE )=77.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11891.858 E(kin)=9334.722 temperature=350.255 | | Etotal =-21226.580 grad(E)=28.564 E(BOND)=3170.082 E(ANGL)=2429.760 | | E(DIHE)=3935.898 E(IMPR)=495.841 E(VDW )=1291.916 E(ELEC)=-32640.231 | | E(HARM)=0.000 E(CDIH)=19.336 E(NCS )=0.000 E(NOE )=70.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.914 E(kin)=43.783 temperature=1.643 | | Etotal =50.898 grad(E)=0.252 E(BOND)=44.223 E(ANGL)=37.323 | | E(DIHE)=11.176 E(IMPR)=20.137 E(VDW )=57.910 E(ELEC)=65.866 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=4.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11658.834 E(kin)=9362.648 temperature=351.303 | | Etotal =-21021.482 grad(E)=28.727 E(BOND)=3192.703 E(ANGL)=2476.914 | | E(DIHE)=3927.347 E(IMPR)=519.165 E(VDW )=1207.474 E(ELEC)=-32432.131 | | E(HARM)=0.000 E(CDIH)=17.590 E(NCS )=0.000 E(NOE )=69.456 | | 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)=252.553 E(kin)=58.642 temperature=2.200 | | Etotal =233.915 grad(E)=0.263 E(BOND)=45.609 E(ANGL)=53.706 | | E(DIHE)=13.132 E(IMPR)=37.654 E(VDW )=86.164 E(ELEC)=206.914 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=5.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1097895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11996.053 E(kin)=9338.394 temperature=350.393 | | Etotal =-21334.447 grad(E)=28.286 E(BOND)=3157.092 E(ANGL)=2446.863 | | E(DIHE)=3936.843 E(IMPR)=487.244 E(VDW )=1180.278 E(ELEC)=-32621.870 | | E(HARM)=0.000 E(CDIH)=17.089 E(NCS )=0.000 E(NOE )=62.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11944.327 E(kin)=9337.331 temperature=350.353 | | Etotal =-21281.658 grad(E)=28.545 E(BOND)=3171.643 E(ANGL)=2463.092 | | E(DIHE)=3935.908 E(IMPR)=490.367 E(VDW )=1245.835 E(ELEC)=-32679.926 | | E(HARM)=0.000 E(CDIH)=17.211 E(NCS )=0.000 E(NOE )=74.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.760 E(kin)=43.100 temperature=1.617 | | Etotal =58.478 grad(E)=0.180 E(BOND)=47.582 E(ANGL)=31.794 | | E(DIHE)=6.947 E(IMPR)=15.298 E(VDW )=58.850 E(ELEC)=59.575 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=9.678 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11730.207 E(kin)=9356.319 temperature=351.065 | | Etotal =-21086.526 grad(E)=28.682 E(BOND)=3187.438 E(ANGL)=2473.459 | | E(DIHE)=3929.487 E(IMPR)=511.965 E(VDW )=1217.064 E(ELEC)=-32494.080 | | E(HARM)=0.000 E(CDIH)=17.495 E(NCS )=0.000 E(NOE )=70.646 | | 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 200 steps ----------------------- | E(kin)+E(total)=252.022 E(kin)=56.247 temperature=2.110 | | Etotal =233.633 grad(E)=0.257 E(BOND)=47.003 E(ANGL)=49.515 | | E(DIHE)=12.456 E(IMPR)=35.741 E(VDW )=81.914 E(ELEC)=210.974 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=7.137 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.00449 -0.00815 -0.01047 ang. mom. [amu A/ps] : 74388.53472-259952.60557-145169.43047 kin. ener. [Kcal/mol] : 0.10484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-12412.959 E(kin)=8702.195 temperature=326.522 | | Etotal =-21115.154 grad(E)=28.350 E(BOND)=3110.211 E(ANGL)=2518.139 | | E(DIHE)=3936.843 E(IMPR)=682.142 E(VDW )=1180.278 E(ELEC)=-32621.870 | | E(HARM)=0.000 E(CDIH)=17.089 E(NCS )=0.000 E(NOE )=62.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1100642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13278.197 E(kin)=8727.982 temperature=327.489 | | Etotal =-22006.179 grad(E)=27.502 E(BOND)=3105.917 E(ANGL)=2260.574 | | E(DIHE)=3920.940 E(IMPR)=492.644 E(VDW )=1259.928 E(ELEC)=-33143.943 | | E(HARM)=0.000 E(CDIH)=15.359 E(NCS )=0.000 E(NOE )=82.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12916.869 E(kin)=8768.319 temperature=329.003 | | Etotal =-21685.188 grad(E)=27.919 E(BOND)=3072.228 E(ANGL)=2359.264 | | E(DIHE)=3930.844 E(IMPR)=516.214 E(VDW )=1193.325 E(ELEC)=-32847.075 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=73.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=268.630 E(kin)=54.083 temperature=2.029 | | Etotal =240.077 grad(E)=0.249 E(BOND)=57.499 E(ANGL)=60.486 | | E(DIHE)=7.076 E(IMPR)=39.117 E(VDW )=21.666 E(ELEC)=158.926 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=5.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1102669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13472.103 E(kin)=8688.055 temperature=325.991 | | Etotal =-22160.158 grad(E)=27.386 E(BOND)=3064.185 E(ANGL)=2270.208 | | E(DIHE)=3928.240 E(IMPR)=489.196 E(VDW )=1445.228 E(ELEC)=-33449.593 | | E(HARM)=0.000 E(CDIH)=21.910 E(NCS )=0.000 E(NOE )=70.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13398.094 E(kin)=8684.412 temperature=325.854 | | Etotal =-22082.506 grad(E)=27.543 E(BOND)=3022.930 E(ANGL)=2285.056 | | E(DIHE)=3932.720 E(IMPR)=502.689 E(VDW )=1326.563 E(ELEC)=-33239.657 | | E(HARM)=0.000 E(CDIH)=17.190 E(NCS )=0.000 E(NOE )=70.003 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.494 E(kin)=33.761 temperature=1.267 | | Etotal =46.439 grad(E)=0.097 E(BOND)=43.755 E(ANGL)=30.694 | | E(DIHE)=5.409 E(IMPR)=9.795 E(VDW )=62.619 E(ELEC)=108.226 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=8.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13157.481 E(kin)=8726.365 temperature=327.428 | | Etotal =-21883.847 grad(E)=27.731 E(BOND)=3047.579 E(ANGL)=2322.160 | | E(DIHE)=3931.782 E(IMPR)=509.451 E(VDW )=1259.944 E(ELEC)=-33043.366 | | E(HARM)=0.000 E(CDIH)=16.923 E(NCS )=0.000 E(NOE )=71.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=308.312 E(kin)=61.583 temperature=2.311 | | Etotal =263.367 grad(E)=0.267 E(BOND)=56.726 E(ANGL)=60.639 | | E(DIHE)=6.367 E(IMPR)=29.305 E(VDW )=81.446 E(ELEC)=238.779 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=7.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1105510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13637.253 E(kin)=8685.267 temperature=325.886 | | Etotal =-22322.520 grad(E)=27.428 E(BOND)=3022.916 E(ANGL)=2242.462 | | E(DIHE)=3901.864 E(IMPR)=501.212 E(VDW )=1493.193 E(ELEC)=-33580.447 | | E(HARM)=0.000 E(CDIH)=20.328 E(NCS )=0.000 E(NOE )=75.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13564.138 E(kin)=8682.641 temperature=325.788 | | Etotal =-22246.779 grad(E)=27.406 E(BOND)=3007.880 E(ANGL)=2268.214 | | E(DIHE)=3921.219 E(IMPR)=484.592 E(VDW )=1500.086 E(ELEC)=-33521.609 | | E(HARM)=0.000 E(CDIH)=17.218 E(NCS )=0.000 E(NOE )=75.621 | | 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)=50.505 E(kin)=24.086 temperature=0.904 | | Etotal =52.361 grad(E)=0.089 E(BOND)=47.430 E(ANGL)=33.133 | | E(DIHE)=11.294 E(IMPR)=13.606 E(VDW )=42.400 E(ELEC)=72.707 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13293.033 E(kin)=8711.791 temperature=326.882 | | Etotal =-22004.824 grad(E)=27.623 E(BOND)=3034.346 E(ANGL)=2304.178 | | E(DIHE)=3928.261 E(IMPR)=501.165 E(VDW )=1339.991 E(ELEC)=-33202.780 | | E(HARM)=0.000 E(CDIH)=17.021 E(NCS )=0.000 E(NOE )=72.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=317.757 E(kin)=56.094 temperature=2.105 | | Etotal =276.453 grad(E)=0.271 E(BOND)=56.968 E(ANGL)=58.856 | | E(DIHE)=9.713 E(IMPR)=27.777 E(VDW )=133.554 E(ELEC)=300.995 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=6.508 | | 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 1107814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13666.538 E(kin)=8720.077 temperature=327.193 | | Etotal =-22386.615 grad(E)=27.138 E(BOND)=3004.076 E(ANGL)=2333.234 | | E(DIHE)=3921.782 E(IMPR)=458.861 E(VDW )=1543.408 E(ELEC)=-33733.635 | | E(HARM)=0.000 E(CDIH)=21.396 E(NCS )=0.000 E(NOE )=64.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13667.253 E(kin)=8664.924 temperature=325.123 | | Etotal =-22332.177 grad(E)=27.356 E(BOND)=3009.714 E(ANGL)=2273.062 | | E(DIHE)=3917.224 E(IMPR)=495.106 E(VDW )=1534.529 E(ELEC)=-33648.727 | | E(HARM)=0.000 E(CDIH)=17.556 E(NCS )=0.000 E(NOE )=69.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.147 E(kin)=37.664 temperature=1.413 | | Etotal =36.579 grad(E)=0.110 E(BOND)=44.907 E(ANGL)=32.314 | | E(DIHE)=4.584 E(IMPR)=15.213 E(VDW )=68.503 E(ELEC)=84.672 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=4.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13386.588 E(kin)=8700.074 temperature=326.442 | | Etotal =-22086.662 grad(E)=27.556 E(BOND)=3028.188 E(ANGL)=2296.399 | | E(DIHE)=3925.502 E(IMPR)=499.650 E(VDW )=1388.626 E(ELEC)=-33314.267 | | E(HARM)=0.000 E(CDIH)=17.155 E(NCS )=0.000 E(NOE )=72.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=319.453 E(kin)=55.914 temperature=2.098 | | Etotal =278.831 grad(E)=0.268 E(BOND)=55.244 E(ANGL)=55.142 | | E(DIHE)=9.942 E(IMPR)=25.365 E(VDW )=147.128 E(ELEC)=327.153 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=6.312 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : -0.01041 -0.01275 0.00718 ang. mom. [amu A/ps] : -75861.74623 166453.96948 196592.24512 kin. ener. [Kcal/mol] : 0.17237 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-14275.209 E(kin)=7902.266 temperature=296.507 | | Etotal =-22177.476 grad(E)=27.291 E(BOND)=2958.882 E(ANGL)=2408.266 | | E(DIHE)=3921.782 E(IMPR)=638.163 E(VDW )=1543.408 E(ELEC)=-33733.635 | | E(HARM)=0.000 E(CDIH)=21.396 E(NCS )=0.000 E(NOE )=64.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1110754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14970.303 E(kin)=8018.056 temperature=300.851 | | Etotal =-22988.359 grad(E)=26.338 E(BOND)=2911.724 E(ANGL)=2135.398 | | E(DIHE)=3929.331 E(IMPR)=456.665 E(VDW )=1453.664 E(ELEC)=-33951.183 | | E(HARM)=0.000 E(CDIH)=14.171 E(NCS )=0.000 E(NOE )=61.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14709.469 E(kin)=8082.264 temperature=303.261 | | Etotal =-22791.733 grad(E)=26.653 E(BOND)=2902.603 E(ANGL)=2168.366 | | E(DIHE)=3919.257 E(IMPR)=500.102 E(VDW )=1501.518 E(ELEC)=-33876.423 | | E(HARM)=0.000 E(CDIH)=20.992 E(NCS )=0.000 E(NOE )=71.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=240.144 E(kin)=67.132 temperature=2.519 | | Etotal =207.702 grad(E)=0.233 E(BOND)=54.785 E(ANGL)=71.084 | | E(DIHE)=7.667 E(IMPR)=35.645 E(VDW )=36.362 E(ELEC)=79.348 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=5.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1110235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15117.042 E(kin)=7978.947 temperature=299.384 | | Etotal =-23095.989 grad(E)=26.248 E(BOND)=2904.043 E(ANGL)=2134.508 | | E(DIHE)=3926.285 E(IMPR)=457.373 E(VDW )=1555.438 E(ELEC)=-34154.719 | | E(HARM)=0.000 E(CDIH)=16.420 E(NCS )=0.000 E(NOE )=64.663 | | 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)=-15051.127 E(kin)=8012.252 temperature=300.634 | | Etotal =-23063.378 grad(E)=26.351 E(BOND)=2865.928 E(ANGL)=2110.610 | | E(DIHE)=3935.607 E(IMPR)=455.351 E(VDW )=1496.987 E(ELEC)=-34009.681 | | E(HARM)=0.000 E(CDIH)=14.362 E(NCS )=0.000 E(NOE )=67.458 | | 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)=62.375 E(kin)=38.545 temperature=1.446 | | Etotal =68.645 grad(E)=0.111 E(BOND)=45.044 E(ANGL)=27.162 | | E(DIHE)=11.993 E(IMPR)=17.722 E(VDW )=35.206 E(ELEC)=83.892 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=5.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14880.298 E(kin)=8047.258 temperature=301.947 | | Etotal =-22927.556 grad(E)=26.502 E(BOND)=2884.265 E(ANGL)=2139.488 | | E(DIHE)=3927.432 E(IMPR)=477.726 E(VDW )=1499.252 E(ELEC)=-33943.052 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=69.655 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=244.872 E(kin)=64.974 temperature=2.438 | | Etotal =205.849 grad(E)=0.237 E(BOND)=53.399 E(ANGL)=61.068 | | E(DIHE)=12.967 E(IMPR)=35.958 E(VDW )=35.860 E(ELEC)=105.387 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=6.160 | | 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 1110489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15274.239 E(kin)=7999.448 temperature=300.153 | | Etotal =-23273.686 grad(E)=26.179 E(BOND)=2880.255 E(ANGL)=2107.018 | | E(DIHE)=3913.422 E(IMPR)=436.474 E(VDW )=1529.646 E(ELEC)=-34227.429 | | E(HARM)=0.000 E(CDIH)=13.723 E(NCS )=0.000 E(NOE )=73.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15217.329 E(kin)=8014.995 temperature=300.737 | | Etotal =-23232.324 grad(E)=26.232 E(BOND)=2846.676 E(ANGL)=2111.924 | | E(DIHE)=3928.050 E(IMPR)=448.342 E(VDW )=1547.882 E(ELEC)=-34203.304 | | E(HARM)=0.000 E(CDIH)=17.473 E(NCS )=0.000 E(NOE )=70.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.348 E(kin)=34.364 temperature=1.289 | | Etotal =49.514 grad(E)=0.099 E(BOND)=38.998 E(ANGL)=32.065 | | E(DIHE)=8.874 E(IMPR)=13.885 E(VDW )=66.852 E(ELEC)=59.165 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=11.812 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14992.642 E(kin)=8036.504 temperature=301.544 | | Etotal =-23029.145 grad(E)=26.412 E(BOND)=2871.736 E(ANGL)=2130.300 | | E(DIHE)=3927.638 E(IMPR)=467.931 E(VDW )=1515.462 E(ELEC)=-34029.803 | | E(HARM)=0.000 E(CDIH)=17.609 E(NCS )=0.000 E(NOE )=69.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=257.092 E(kin)=58.646 temperature=2.201 | | Etotal =222.951 grad(E)=0.238 E(BOND)=52.172 E(ANGL)=54.752 | | E(DIHE)=11.766 E(IMPR)=33.438 E(VDW )=53.596 E(ELEC)=153.696 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=8.486 | | 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 1112827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15286.009 E(kin)=8027.371 temperature=301.201 | | Etotal =-23313.380 grad(E)=26.162 E(BOND)=2884.339 E(ANGL)=2108.276 | | E(DIHE)=3937.483 E(IMPR)=476.199 E(VDW )=1492.246 E(ELEC)=-34301.015 | | E(HARM)=0.000 E(CDIH)=16.812 E(NCS )=0.000 E(NOE )=72.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15280.022 E(kin)=7998.086 temperature=300.102 | | Etotal =-23278.108 grad(E)=26.190 E(BOND)=2842.161 E(ANGL)=2115.871 | | E(DIHE)=3931.539 E(IMPR)=454.007 E(VDW )=1536.126 E(ELEC)=-34243.079 | | E(HARM)=0.000 E(CDIH)=17.970 E(NCS )=0.000 E(NOE )=67.298 | | 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)=20.699 E(kin)=32.845 temperature=1.232 | | Etotal =35.777 grad(E)=0.079 E(BOND)=32.448 E(ANGL)=37.609 | | E(DIHE)=10.068 E(IMPR)=13.416 E(VDW )=33.166 E(ELEC)=46.433 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=4.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15064.487 E(kin)=8026.899 temperature=301.183 | | Etotal =-23091.386 grad(E)=26.356 E(BOND)=2864.342 E(ANGL)=2126.693 | | E(DIHE)=3928.613 E(IMPR)=464.450 E(VDW )=1520.628 E(ELEC)=-34083.122 | | E(HARM)=0.000 E(CDIH)=17.699 E(NCS )=0.000 E(NOE )=69.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=255.273 E(kin)=55.910 temperature=2.098 | | Etotal =221.861 grad(E)=0.231 E(BOND)=49.686 E(ANGL)=51.391 | | E(DIHE)=11.490 E(IMPR)=30.331 E(VDW )=50.094 E(ELEC)=163.660 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=7.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.01027 -0.02362 0.02826 ang. mom. [amu A/ps] : 151658.50673 86331.92890 67729.04835 kin. ener. [Kcal/mol] : 0.78119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-15706.843 E(kin)=7426.484 temperature=278.655 | | Etotal =-23133.326 grad(E)=26.433 E(BOND)=2840.158 E(ANGL)=2174.220 | | E(DIHE)=3937.483 E(IMPR)=634.490 E(VDW )=1492.246 E(ELEC)=-34301.015 | | E(HARM)=0.000 E(CDIH)=16.812 E(NCS )=0.000 E(NOE )=72.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1115806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16650.065 E(kin)=7374.351 temperature=276.699 | | Etotal =-24024.416 grad(E)=25.545 E(BOND)=2738.991 E(ANGL)=2026.471 | | E(DIHE)=3932.968 E(IMPR)=428.975 E(VDW )=1531.636 E(ELEC)=-34772.279 | | E(HARM)=0.000 E(CDIH)=12.345 E(NCS )=0.000 E(NOE )=76.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16299.432 E(kin)=7443.316 temperature=279.286 | | Etotal =-23742.748 grad(E)=25.858 E(BOND)=2747.986 E(ANGL)=2060.411 | | E(DIHE)=3941.084 E(IMPR)=458.119 E(VDW )=1529.783 E(ELEC)=-34561.280 | | E(HARM)=0.000 E(CDIH)=16.720 E(NCS )=0.000 E(NOE )=64.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=297.828 E(kin)=68.772 temperature=2.580 | | Etotal =251.972 grad(E)=0.292 E(BOND)=53.371 E(ANGL)=68.401 | | E(DIHE)=10.465 E(IMPR)=38.626 E(VDW )=24.142 E(ELEC)=151.551 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=6.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1116668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16789.017 E(kin)=7377.015 temperature=276.798 | | Etotal =-24166.032 grad(E)=25.515 E(BOND)=2779.531 E(ANGL)=2021.971 | | E(DIHE)=3946.842 E(IMPR)=408.968 E(VDW )=1705.158 E(ELEC)=-35111.163 | | E(HARM)=0.000 E(CDIH)=16.923 E(NCS )=0.000 E(NOE )=65.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16721.669 E(kin)=7347.389 temperature=275.687 | | Etotal =-24069.058 grad(E)=25.504 E(BOND)=2703.693 E(ANGL)=1994.437 | | E(DIHE)=3941.931 E(IMPR)=430.209 E(VDW )=1608.057 E(ELEC)=-34838.539 | | E(HARM)=0.000 E(CDIH)=17.632 E(NCS )=0.000 E(NOE )=73.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.701 E(kin)=39.614 temperature=1.486 | | Etotal =47.752 grad(E)=0.167 E(BOND)=45.291 E(ANGL)=24.339 | | E(DIHE)=10.967 E(IMPR)=11.721 E(VDW )=58.505 E(ELEC)=103.930 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16510.551 E(kin)=7395.352 temperature=277.487 | | Etotal =-23905.903 grad(E)=25.681 E(BOND)=2725.840 E(ANGL)=2027.424 | | E(DIHE)=3941.508 E(IMPR)=444.164 E(VDW )=1568.920 E(ELEC)=-34699.910 | | E(HARM)=0.000 E(CDIH)=17.176 E(NCS )=0.000 E(NOE )=68.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=298.751 E(kin)=73.824 temperature=2.770 | | Etotal =243.936 grad(E)=0.296 E(BOND)=54.225 E(ANGL)=61.022 | | E(DIHE)=10.727 E(IMPR)=31.771 E(VDW )=59.452 E(ELEC)=190.007 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=7.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16888.797 E(kin)=7255.599 temperature=272.243 | | Etotal =-24144.396 grad(E)=25.522 E(BOND)=2798.056 E(ANGL)=2008.174 | | E(DIHE)=3935.307 E(IMPR)=430.602 E(VDW )=1707.894 E(ELEC)=-35104.880 | | E(HARM)=0.000 E(CDIH)=13.008 E(NCS )=0.000 E(NOE )=67.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16838.243 E(kin)=7337.895 temperature=275.331 | | Etotal =-24176.138 grad(E)=25.401 E(BOND)=2707.119 E(ANGL)=1974.652 | | E(DIHE)=3940.646 E(IMPR)=429.553 E(VDW )=1751.254 E(ELEC)=-35061.778 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=66.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.488 E(kin)=37.912 temperature=1.423 | | Etotal =50.291 grad(E)=0.130 E(BOND)=52.968 E(ANGL)=29.528 | | E(DIHE)=13.226 E(IMPR)=13.713 E(VDW )=28.421 E(ELEC)=68.616 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=2.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16619.782 E(kin)=7376.200 temperature=276.768 | | Etotal =-23995.981 grad(E)=25.587 E(BOND)=2719.600 E(ANGL)=2009.833 | | E(DIHE)=3941.221 E(IMPR)=439.293 E(VDW )=1629.698 E(ELEC)=-34820.532 | | E(HARM)=0.000 E(CDIH)=16.647 E(NCS )=0.000 E(NOE )=68.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=289.496 E(kin)=69.613 temperature=2.612 | | Etotal =238.204 grad(E)=0.286 E(BOND)=54.528 E(ANGL)=58.240 | | E(DIHE)=11.627 E(IMPR)=27.983 E(VDW )=100.068 E(ELEC)=233.960 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=6.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1124166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17006.420 E(kin)=7288.488 temperature=273.477 | | Etotal =-24294.908 grad(E)=25.356 E(BOND)=2759.388 E(ANGL)=1956.143 | | E(DIHE)=3934.819 E(IMPR)=423.806 E(VDW )=1812.374 E(ELEC)=-35267.756 | | E(HARM)=0.000 E(CDIH)=16.905 E(NCS )=0.000 E(NOE )=69.413 | | 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)=-16981.227 E(kin)=7344.178 temperature=275.566 | | Etotal =-24325.406 grad(E)=25.271 E(BOND)=2688.691 E(ANGL)=1979.848 | | E(DIHE)=3922.216 E(IMPR)=426.243 E(VDW )=1704.621 E(ELEC)=-35135.419 | | E(HARM)=0.000 E(CDIH)=18.982 E(NCS )=0.000 E(NOE )=69.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.906 E(kin)=40.789 temperature=1.530 | | Etotal =62.580 grad(E)=0.151 E(BOND)=55.428 E(ANGL)=27.845 | | E(DIHE)=7.181 E(IMPR)=12.859 E(VDW )=46.777 E(ELEC)=83.830 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=4.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16710.143 E(kin)=7368.195 temperature=276.468 | | Etotal =-24078.337 grad(E)=25.508 E(BOND)=2711.873 E(ANGL)=2002.337 | | E(DIHE)=3936.470 E(IMPR)=436.031 E(VDW )=1648.429 E(ELEC)=-34899.254 | | E(HARM)=0.000 E(CDIH)=17.231 E(NCS )=0.000 E(NOE )=68.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=297.222 E(kin)=65.136 temperature=2.444 | | Etotal =252.750 grad(E)=0.293 E(BOND)=56.366 E(ANGL)=53.911 | | E(DIHE)=13.491 E(IMPR)=25.701 E(VDW )=95.445 E(ELEC)=247.793 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=5.676 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : -0.01635 -0.01025 0.01376 ang. mom. [amu A/ps] : 225883.51944 344548.01753 594321.20243 kin. ener. [Kcal/mol] : 0.30015 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-17561.328 E(kin)=6575.659 temperature=246.730 | | Etotal =-24136.987 grad(E)=25.740 E(BOND)=2721.537 E(ANGL)=2017.635 | | E(DIHE)=3934.819 E(IMPR)=558.085 E(VDW )=1812.374 E(ELEC)=-35267.756 | | E(HARM)=0.000 E(CDIH)=16.905 E(NCS )=0.000 E(NOE )=69.413 | | 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 1129379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18176.268 E(kin)=6712.430 temperature=251.862 | | Etotal =-24888.698 grad(E)=24.803 E(BOND)=2683.420 E(ANGL)=1808.357 | | E(DIHE)=3923.926 E(IMPR)=411.695 E(VDW )=1648.302 E(ELEC)=-35450.107 | | E(HARM)=0.000 E(CDIH)=13.352 E(NCS )=0.000 E(NOE )=72.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17966.773 E(kin)=6740.612 temperature=252.920 | | Etotal =-24707.385 grad(E)=24.917 E(BOND)=2623.129 E(ANGL)=1871.012 | | E(DIHE)=3931.172 E(IMPR)=422.436 E(VDW )=1671.796 E(ELEC)=-35312.562 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=69.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=205.730 E(kin)=62.634 temperature=2.350 | | Etotal =170.014 grad(E)=0.220 E(BOND)=55.597 E(ANGL)=44.954 | | E(DIHE)=9.575 E(IMPR)=22.506 E(VDW )=52.499 E(ELEC)=68.922 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=5.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1130412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18409.017 E(kin)=6681.350 temperature=250.696 | | Etotal =-25090.368 grad(E)=24.363 E(BOND)=2655.867 E(ANGL)=1785.350 | | E(DIHE)=3932.619 E(IMPR)=401.299 E(VDW )=1853.340 E(ELEC)=-35795.508 | | E(HARM)=0.000 E(CDIH)=14.037 E(NCS )=0.000 E(NOE )=62.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18325.356 E(kin)=6689.084 temperature=250.986 | | Etotal =-25014.439 grad(E)=24.592 E(BOND)=2602.360 E(ANGL)=1827.088 | | E(DIHE)=3930.507 E(IMPR)=406.333 E(VDW )=1806.751 E(ELEC)=-35670.904 | | E(HARM)=0.000 E(CDIH)=15.291 E(NCS )=0.000 E(NOE )=68.136 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.761 E(kin)=33.741 temperature=1.266 | | Etotal =57.211 grad(E)=0.121 E(BOND)=54.464 E(ANGL)=20.144 | | E(DIHE)=6.160 E(IMPR)=15.399 E(VDW )=86.608 E(ELEC)=117.195 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=4.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18146.064 E(kin)=6714.848 temperature=251.953 | | Etotal =-24860.912 grad(E)=24.755 E(BOND)=2612.745 E(ANGL)=1849.050 | | E(DIHE)=3930.840 E(IMPR)=414.385 E(VDW )=1739.273 E(ELEC)=-35491.733 | | E(HARM)=0.000 E(CDIH)=15.662 E(NCS )=0.000 E(NOE )=68.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=235.111 E(kin)=56.520 temperature=2.121 | | Etotal =199.147 grad(E)=0.241 E(BOND)=56.005 E(ANGL)=41.178 | | E(DIHE)=8.058 E(IMPR)=20.897 E(VDW )=98.396 E(ELEC)=203.334 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=4.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1132284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18529.065 E(kin)=6690.007 temperature=251.021 | | Etotal =-25219.072 grad(E)=24.469 E(BOND)=2613.028 E(ANGL)=1762.698 | | E(DIHE)=3927.533 E(IMPR)=409.716 E(VDW )=1785.430 E(ELEC)=-35798.106 | | E(HARM)=0.000 E(CDIH)=18.067 E(NCS )=0.000 E(NOE )=62.561 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18466.656 E(kin)=6679.102 temperature=250.612 | | Etotal =-25145.758 grad(E)=24.459 E(BOND)=2574.090 E(ANGL)=1804.345 | | E(DIHE)=3941.737 E(IMPR)=404.120 E(VDW )=1795.483 E(ELEC)=-35751.103 | | E(HARM)=0.000 E(CDIH)=15.646 E(NCS )=0.000 E(NOE )=69.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.158 E(kin)=36.434 temperature=1.367 | | Etotal =45.709 grad(E)=0.120 E(BOND)=55.407 E(ANGL)=22.131 | | E(DIHE)=9.836 E(IMPR)=12.507 E(VDW )=20.101 E(ELEC)=51.423 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=3.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18252.928 E(kin)=6702.932 temperature=251.506 | | Etotal =-24955.861 grad(E)=24.656 E(BOND)=2599.860 E(ANGL)=1834.148 | | E(DIHE)=3934.472 E(IMPR)=410.963 E(VDW )=1758.010 E(ELEC)=-35578.190 | | E(HARM)=0.000 E(CDIH)=15.657 E(NCS )=0.000 E(NOE )=69.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.938 E(kin)=53.443 temperature=2.005 | | Etotal =212.525 grad(E)=0.251 E(BOND)=58.706 E(ANGL)=41.687 | | E(DIHE)=10.096 E(IMPR)=19.149 E(VDW )=85.389 E(ELEC)=208.313 | | E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=4.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1136110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18511.726 E(kin)=6688.585 temperature=250.967 | | Etotal =-25200.311 grad(E)=24.320 E(BOND)=2633.531 E(ANGL)=1803.306 | | E(DIHE)=3909.777 E(IMPR)=406.734 E(VDW )=1929.890 E(ELEC)=-35975.253 | | E(HARM)=0.000 E(CDIH)=17.808 E(NCS )=0.000 E(NOE )=73.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18502.539 E(kin)=6660.146 temperature=249.900 | | Etotal =-25162.685 grad(E)=24.435 E(BOND)=2575.399 E(ANGL)=1805.442 | | E(DIHE)=3926.283 E(IMPR)=397.820 E(VDW )=1804.475 E(ELEC)=-35750.160 | | E(HARM)=0.000 E(CDIH)=17.780 E(NCS )=0.000 E(NOE )=60.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.955 E(kin)=35.056 temperature=1.315 | | Etotal =40.084 grad(E)=0.148 E(BOND)=48.299 E(ANGL)=30.007 | | E(DIHE)=7.559 E(IMPR)=12.864 E(VDW )=51.047 E(ELEC)=106.769 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=4.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18315.331 E(kin)=6692.236 temperature=251.104 | | Etotal =-25007.567 grad(E)=24.601 E(BOND)=2593.745 E(ANGL)=1826.971 | | E(DIHE)=3932.425 E(IMPR)=407.677 E(VDW )=1769.626 E(ELEC)=-35621.182 | | E(HARM)=0.000 E(CDIH)=16.188 E(NCS )=0.000 E(NOE )=66.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=238.425 E(kin)=52.845 temperature=1.983 | | Etotal =205.663 grad(E)=0.249 E(BOND)=57.273 E(ANGL)=41.024 | | E(DIHE)=10.164 E(IMPR)=18.675 E(VDW )=80.776 E(ELEC)=202.338 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=5.939 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : -0.02675 -0.02578 -0.01656 ang. mom. [amu A/ps] : 123408.64330 132799.01707 141721.06603 kin. ener. [Kcal/mol] : 0.88392 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-19014.915 E(kin)=6034.823 temperature=226.437 | | Etotal =-25049.738 grad(E)=24.945 E(BOND)=2595.496 E(ANGL)=1862.119 | | E(DIHE)=3909.777 E(IMPR)=536.530 E(VDW )=1929.890 E(ELEC)=-35975.253 | | E(HARM)=0.000 E(CDIH)=17.808 E(NCS )=0.000 E(NOE )=73.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1139170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19847.480 E(kin)=6002.775 temperature=225.235 | | Etotal =-25850.255 grad(E)=23.719 E(BOND)=2491.334 E(ANGL)=1684.791 | | E(DIHE)=3932.595 E(IMPR)=392.126 E(VDW )=1777.847 E(ELEC)=-36210.330 | | E(HARM)=0.000 E(CDIH)=16.915 E(NCS )=0.000 E(NOE )=64.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19537.376 E(kin)=6097.036 temperature=228.771 | | Etotal =-25634.412 grad(E)=23.927 E(BOND)=2469.165 E(ANGL)=1720.398 | | E(DIHE)=3929.382 E(IMPR)=390.785 E(VDW )=1759.328 E(ELEC)=-35983.229 | | E(HARM)=0.000 E(CDIH)=15.958 E(NCS )=0.000 E(NOE )=63.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=257.501 E(kin)=53.065 temperature=1.991 | | Etotal =214.773 grad(E)=0.273 E(BOND)=62.185 E(ANGL)=44.126 | | E(DIHE)=6.473 E(IMPR)=31.157 E(VDW )=63.928 E(ELEC)=107.367 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=5.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1139330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20029.116 E(kin)=6015.229 temperature=225.702 | | Etotal =-26044.345 grad(E)=23.479 E(BOND)=2486.646 E(ANGL)=1630.108 | | E(DIHE)=3921.326 E(IMPR)=358.049 E(VDW )=1991.900 E(ELEC)=-36520.075 | | E(HARM)=0.000 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=68.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19962.524 E(kin)=6018.306 temperature=225.817 | | Etotal =-25980.830 grad(E)=23.546 E(BOND)=2432.128 E(ANGL)=1641.224 | | E(DIHE)=3935.019 E(IMPR)=375.949 E(VDW )=1896.149 E(ELEC)=-36343.903 | | E(HARM)=0.000 E(CDIH)=15.268 E(NCS )=0.000 E(NOE )=67.336 | | 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)=52.073 E(kin)=28.333 temperature=1.063 | | Etotal =48.851 grad(E)=0.148 E(BOND)=61.727 E(ANGL)=24.344 | | E(DIHE)=5.716 E(IMPR)=12.195 E(VDW )=74.287 E(ELEC)=118.640 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=3.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19749.950 E(kin)=6057.671 temperature=227.294 | | Etotal =-25807.621 grad(E)=23.736 E(BOND)=2450.646 E(ANGL)=1680.811 | | E(DIHE)=3932.200 E(IMPR)=383.367 E(VDW )=1827.738 E(ELEC)=-36163.566 | | E(HARM)=0.000 E(CDIH)=15.613 E(NCS )=0.000 E(NOE )=65.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=282.306 E(kin)=57.956 temperature=2.175 | | Etotal =232.934 grad(E)=0.291 E(BOND)=64.665 E(ANGL)=53.264 | | E(DIHE)=6.725 E(IMPR)=24.795 E(VDW )=97.379 E(ELEC)=212.892 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=4.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1141228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20101.925 E(kin)=5965.551 temperature=223.838 | | Etotal =-26067.475 grad(E)=23.550 E(BOND)=2471.970 E(ANGL)=1632.738 | | E(DIHE)=3931.580 E(IMPR)=382.183 E(VDW )=1897.991 E(ELEC)=-36469.238 | | E(HARM)=0.000 E(CDIH)=11.306 E(NCS )=0.000 E(NOE )=73.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20082.216 E(kin)=6005.125 temperature=225.323 | | Etotal =-26087.341 grad(E)=23.428 E(BOND)=2430.846 E(ANGL)=1646.863 | | E(DIHE)=3925.147 E(IMPR)=369.962 E(VDW )=1957.520 E(ELEC)=-36501.452 | | E(HARM)=0.000 E(CDIH)=14.327 E(NCS )=0.000 E(NOE )=69.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.422 E(kin)=22.948 temperature=0.861 | | Etotal =24.156 grad(E)=0.102 E(BOND)=69.358 E(ANGL)=25.086 | | E(DIHE)=5.701 E(IMPR)=10.072 E(VDW )=28.908 E(ELEC)=63.916 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=5.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19860.705 E(kin)=6040.156 temperature=226.637 | | Etotal =-25900.861 grad(E)=23.634 E(BOND)=2444.046 E(ANGL)=1669.495 | | E(DIHE)=3929.849 E(IMPR)=378.899 E(VDW )=1870.999 E(ELEC)=-36276.195 | | E(HARM)=0.000 E(CDIH)=15.184 E(NCS )=0.000 E(NOE )=66.861 | | 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 150 steps ----------------------- | E(kin)+E(total)=278.933 E(kin)=55.031 temperature=2.065 | | Etotal =231.849 grad(E)=0.285 E(BOND)=66.920 E(ANGL)=48.551 | | E(DIHE)=7.214 E(IMPR)=21.991 E(VDW )=101.702 E(ELEC)=238.637 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=5.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1142850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20156.811 E(kin)=6033.053 temperature=226.371 | | Etotal =-26189.864 grad(E)=23.244 E(BOND)=2389.532 E(ANGL)=1657.515 | | E(DIHE)=3950.918 E(IMPR)=364.122 E(VDW )=2011.635 E(ELEC)=-36642.825 | | E(HARM)=0.000 E(CDIH)=13.654 E(NCS )=0.000 E(NOE )=65.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20147.002 E(kin)=6004.069 temperature=225.283 | | Etotal =-26151.071 grad(E)=23.361 E(BOND)=2424.687 E(ANGL)=1643.203 | | E(DIHE)=3939.695 E(IMPR)=372.100 E(VDW )=1969.344 E(ELEC)=-36584.294 | | E(HARM)=0.000 E(CDIH)=15.489 E(NCS )=0.000 E(NOE )=68.706 | | 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)=25.608 E(kin)=28.861 temperature=1.083 | | Etotal =32.894 grad(E)=0.094 E(BOND)=63.590 E(ANGL)=24.687 | | E(DIHE)=10.773 E(IMPR)=9.765 E(VDW )=34.499 E(ELEC)=81.343 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=2.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19932.279 E(kin)=6031.134 temperature=226.299 | | Etotal =-25963.414 grad(E)=23.566 E(BOND)=2439.206 E(ANGL)=1662.922 | | E(DIHE)=3932.311 E(IMPR)=377.199 E(VDW )=1895.585 E(ELEC)=-36353.220 | | E(HARM)=0.000 E(CDIH)=15.261 E(NCS )=0.000 E(NOE )=67.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=271.819 E(kin)=52.189 temperature=1.958 | | Etotal =228.745 grad(E)=0.277 E(BOND)=66.633 E(ANGL)=45.276 | | E(DIHE)=9.286 E(IMPR)=19.880 E(VDW )=99.340 E(ELEC)=249.326 | | E(HARM)=0.000 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=4.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : -0.02685 0.00967 -0.00355 ang. mom. [amu A/ps] : 68779.90594 408984.19775 35163.85745 kin. ener. [Kcal/mol] : 0.44193 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-20816.480 E(kin)=5326.797 temperature=199.871 | | Etotal =-26143.277 grad(E)=23.370 E(BOND)=2356.273 E(ANGL)=1711.488 | | E(DIHE)=3950.918 E(IMPR)=389.994 E(VDW )=2011.635 E(ELEC)=-36642.825 | | E(HARM)=0.000 E(CDIH)=13.654 E(NCS )=0.000 E(NOE )=65.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1145844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21458.017 E(kin)=5298.506 temperature=198.809 | | Etotal =-26756.523 grad(E)=22.650 E(BOND)=2338.179 E(ANGL)=1514.157 | | E(DIHE)=3930.299 E(IMPR)=344.526 E(VDW )=1975.357 E(ELEC)=-36953.602 | | E(HARM)=0.000 E(CDIH)=14.809 E(NCS )=0.000 E(NOE )=79.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21210.439 E(kin)=5408.202 temperature=202.925 | | Etotal =-26618.642 grad(E)=22.534 E(BOND)=2309.827 E(ANGL)=1548.586 | | E(DIHE)=3930.939 E(IMPR)=350.514 E(VDW )=1987.339 E(ELEC)=-36834.754 | | E(HARM)=0.000 E(CDIH)=14.938 E(NCS )=0.000 E(NOE )=73.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=200.554 E(kin)=46.639 temperature=1.750 | | Etotal =171.840 grad(E)=0.273 E(BOND)=34.062 E(ANGL)=46.166 | | E(DIHE)=10.389 E(IMPR)=10.001 E(VDW )=34.246 E(ELEC)=89.532 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1146504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1147010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1147750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21611.048 E(kin)=5349.010 temperature=200.704 | | Etotal =-26960.058 grad(E)=22.227 E(BOND)=2330.882 E(ANGL)=1496.463 | | E(DIHE)=3921.698 E(IMPR)=334.860 E(VDW )=2085.299 E(ELEC)=-37205.153 | | E(HARM)=0.000 E(CDIH)=18.953 E(NCS )=0.000 E(NOE )=56.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21547.206 E(kin)=5349.576 temperature=200.725 | | Etotal =-26896.782 grad(E)=22.201 E(BOND)=2278.210 E(ANGL)=1480.584 | | E(DIHE)=3920.573 E(IMPR)=337.755 E(VDW )=2016.822 E(ELEC)=-37013.604 | | E(HARM)=0.000 E(CDIH)=14.934 E(NCS )=0.000 E(NOE )=67.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.232 E(kin)=26.195 temperature=0.983 | | Etotal =52.755 grad(E)=0.195 E(BOND)=25.949 E(ANGL)=27.118 | | E(DIHE)=7.080 E(IMPR)=9.184 E(VDW )=57.540 E(ELEC)=106.368 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=6.080 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21378.823 E(kin)=5378.889 temperature=201.825 | | Etotal =-26757.712 grad(E)=22.367 E(BOND)=2294.019 E(ANGL)=1514.585 | | E(DIHE)=3925.756 E(IMPR)=344.134 E(VDW )=2002.080 E(ELEC)=-36924.179 | | E(HARM)=0.000 E(CDIH)=14.936 E(NCS )=0.000 E(NOE )=70.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=222.992 E(kin)=47.853 temperature=1.796 | | Etotal =188.405 grad(E)=0.290 E(BOND)=34.157 E(ANGL)=50.886 | | E(DIHE)=10.290 E(IMPR)=11.528 E(VDW )=49.590 E(ELEC)=132.898 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=6.216 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1148539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1149567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21644.099 E(kin)=5330.488 temperature=200.009 | | Etotal =-26974.587 grad(E)=22.061 E(BOND)=2261.148 E(ANGL)=1506.346 | | E(DIHE)=3938.574 E(IMPR)=326.167 E(VDW )=2069.319 E(ELEC)=-37142.847 | | E(HARM)=0.000 E(CDIH)=14.445 E(NCS )=0.000 E(NOE )=52.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21658.191 E(kin)=5333.723 temperature=200.131 | | Etotal =-26991.914 grad(E)=22.058 E(BOND)=2273.431 E(ANGL)=1472.669 | | E(DIHE)=3932.709 E(IMPR)=327.076 E(VDW )=2069.147 E(ELEC)=-37138.903 | | E(HARM)=0.000 E(CDIH)=13.941 E(NCS )=0.000 E(NOE )=58.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.923 E(kin)=29.887 temperature=1.121 | | Etotal =33.205 grad(E)=0.134 E(BOND)=28.460 E(ANGL)=18.072 | | E(DIHE)=8.165 E(IMPR)=11.928 E(VDW )=20.598 E(ELEC)=35.814 | | E(HARM)=0.000 E(CDIH)=2.042 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 150 steps ----------------------------- | E(kin)+E(total)=-21471.945 E(kin)=5363.834 temperature=201.260 | | Etotal =-26835.779 grad(E)=22.264 E(BOND)=2287.156 E(ANGL)=1500.613 | | E(DIHE)=3928.074 E(IMPR)=338.448 E(VDW )=2024.436 E(ELEC)=-36995.754 | | E(HARM)=0.000 E(CDIH)=14.604 E(NCS )=0.000 E(NOE )=66.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=225.133 E(kin)=47.725 temperature=1.791 | | Etotal =190.318 grad(E)=0.288 E(BOND)=33.793 E(ANGL)=47.176 | | E(DIHE)=10.177 E(IMPR)=14.166 E(VDW )=52.729 E(ELEC)=149.826 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=8.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1152855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21748.196 E(kin)=5358.999 temperature=201.079 | | Etotal =-27107.195 grad(E)=21.872 E(BOND)=2269.029 E(ANGL)=1469.241 | | E(DIHE)=3941.835 E(IMPR)=342.780 E(VDW )=2116.507 E(ELEC)=-37328.896 | | E(HARM)=0.000 E(CDIH)=14.525 E(NCS )=0.000 E(NOE )=67.784 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21690.016 E(kin)=5343.695 temperature=200.505 | | Etotal =-27033.712 grad(E)=21.998 E(BOND)=2260.216 E(ANGL)=1490.935 | | E(DIHE)=3933.857 E(IMPR)=329.746 E(VDW )=2108.621 E(ELEC)=-37236.777 | | E(HARM)=0.000 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=67.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.551 E(kin)=24.710 temperature=0.927 | | Etotal =46.192 grad(E)=0.123 E(BOND)=24.020 E(ANGL)=19.055 | | E(DIHE)=6.405 E(IMPR)=10.219 E(VDW )=30.316 E(ELEC)=74.797 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21526.463 E(kin)=5358.799 temperature=201.072 | | Etotal =-26885.262 grad(E)=22.198 E(BOND)=2280.421 E(ANGL)=1498.193 | | E(DIHE)=3929.519 E(IMPR)=336.273 E(VDW )=2045.482 E(ELEC)=-37056.010 | | E(HARM)=0.000 E(CDIH)=13.984 E(NCS )=0.000 E(NOE )=66.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.446 E(kin)=44.011 temperature=1.651 | | Etotal =187.203 grad(E)=0.282 E(BOND)=33.717 E(ANGL)=42.160 | | E(DIHE)=9.706 E(IMPR)=13.814 E(VDW )=60.365 E(ELEC)=170.666 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=7.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.01019 -0.02144 0.01356 ang. mom. [amu A/ps] :-164055.30862 260455.32252-323328.66248 kin. ener. [Kcal/mol] : 0.39921 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-22425.397 E(kin)=4651.037 temperature=174.515 | | Etotal =-27076.435 grad(E)=21.920 E(BOND)=2237.220 E(ANGL)=1519.211 | | E(DIHE)=3941.835 E(IMPR)=355.380 E(VDW )=2116.507 E(ELEC)=-37328.896 | | E(HARM)=0.000 E(CDIH)=14.525 E(NCS )=0.000 E(NOE )=67.784 | | 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 1156259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23111.459 E(kin)=4667.950 temperature=175.150 | | Etotal =-27779.409 grad(E)=21.059 E(BOND)=2156.737 E(ANGL)=1406.710 | | E(DIHE)=3919.086 E(IMPR)=302.295 E(VDW )=2225.507 E(ELEC)=-37852.124 | | E(HARM)=0.000 E(CDIH)=14.493 E(NCS )=0.000 E(NOE )=47.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22801.345 E(kin)=4748.418 temperature=178.169 | | Etotal =-27549.763 grad(E)=21.209 E(BOND)=2161.773 E(ANGL)=1404.850 | | E(DIHE)=3924.263 E(IMPR)=316.016 E(VDW )=2117.056 E(ELEC)=-37552.924 | | E(HARM)=0.000 E(CDIH)=13.307 E(NCS )=0.000 E(NOE )=65.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.628 E(kin)=35.837 temperature=1.345 | | Etotal =206.841 grad(E)=0.300 E(BOND)=36.801 E(ANGL)=38.886 | | E(DIHE)=8.025 E(IMPR)=9.862 E(VDW )=45.654 E(ELEC)=177.487 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=7.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1157274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23291.632 E(kin)=4635.654 temperature=173.938 | | Etotal =-27927.286 grad(E)=20.719 E(BOND)=2151.963 E(ANGL)=1332.527 | | E(DIHE)=3925.760 E(IMPR)=294.164 E(VDW )=2277.503 E(ELEC)=-37986.498 | | E(HARM)=0.000 E(CDIH)=13.424 E(NCS )=0.000 E(NOE )=63.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23195.625 E(kin)=4684.782 temperature=175.781 | | Etotal =-27880.407 grad(E)=20.777 E(BOND)=2136.888 E(ANGL)=1352.363 | | E(DIHE)=3920.945 E(IMPR)=302.654 E(VDW )=2271.791 E(ELEC)=-37936.860 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=58.133 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.102 E(kin)=24.637 temperature=0.924 | | Etotal =61.264 grad(E)=0.177 E(BOND)=36.225 E(ANGL)=22.441 | | E(DIHE)=6.419 E(IMPR)=11.023 E(VDW )=21.604 E(ELEC)=75.498 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=3.964 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22998.485 E(kin)=4716.600 temperature=176.975 | | Etotal =-27715.085 grad(E)=20.993 E(BOND)=2149.331 E(ANGL)=1378.607 | | E(DIHE)=3922.604 E(IMPR)=309.335 E(VDW )=2194.424 E(ELEC)=-37744.892 | | E(HARM)=0.000 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=62.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=254.403 E(kin)=44.249 temperature=1.660 | | Etotal =224.944 grad(E)=0.328 E(BOND)=38.576 E(ANGL)=41.189 | | E(DIHE)=7.454 E(IMPR)=12.410 E(VDW )=85.213 E(ELEC)=235.483 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=6.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1159305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23257.225 E(kin)=4669.127 temperature=175.194 | | Etotal =-27926.352 grad(E)=20.663 E(BOND)=2122.509 E(ANGL)=1390.000 | | E(DIHE)=3924.342 E(IMPR)=275.763 E(VDW )=2178.585 E(ELEC)=-37895.097 | | E(HARM)=0.000 E(CDIH)=14.940 E(NCS )=0.000 E(NOE )=62.605 | | 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)=-23261.827 E(kin)=4660.275 temperature=174.862 | | Etotal =-27922.102 grad(E)=20.707 E(BOND)=2132.375 E(ANGL)=1359.097 | | E(DIHE)=3924.646 E(IMPR)=299.714 E(VDW )=2209.986 E(ELEC)=-37924.261 | | E(HARM)=0.000 E(CDIH)=12.002 E(NCS )=0.000 E(NOE )=64.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.099 E(kin)=20.910 temperature=0.785 | | Etotal =19.368 grad(E)=0.100 E(BOND)=41.465 E(ANGL)=17.966 | | E(DIHE)=5.486 E(IMPR)=12.443 E(VDW )=36.902 E(ELEC)=34.468 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=4.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23086.266 E(kin)=4697.825 temperature=176.271 | | Etotal =-27784.091 grad(E)=20.897 E(BOND)=2143.679 E(ANGL)=1372.104 | | E(DIHE)=3923.285 E(IMPR)=306.128 E(VDW )=2199.611 E(ELEC)=-37804.681 | | E(HARM)=0.000 E(CDIH)=12.996 E(NCS )=0.000 E(NOE )=62.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=242.045 E(kin)=46.434 temperature=1.742 | | Etotal =208.283 grad(E)=0.305 E(BOND)=40.361 E(ANGL)=36.376 | | E(DIHE)=6.928 E(IMPR)=13.223 E(VDW )=73.134 E(ELEC)=210.983 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=6.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23298.663 E(kin)=4631.678 temperature=173.789 | | Etotal =-27930.341 grad(E)=20.782 E(BOND)=2088.733 E(ANGL)=1401.487 | | E(DIHE)=3917.752 E(IMPR)=309.972 E(VDW )=2192.414 E(ELEC)=-37919.992 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=66.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23274.078 E(kin)=4668.744 temperature=175.179 | | Etotal =-27942.823 grad(E)=20.677 E(BOND)=2119.275 E(ANGL)=1370.315 | | E(DIHE)=3920.934 E(IMPR)=296.493 E(VDW )=2189.230 E(ELEC)=-37917.093 | | E(HARM)=0.000 E(CDIH)=13.431 E(NCS )=0.000 E(NOE )=64.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.272 E(kin)=19.518 temperature=0.732 | | Etotal =27.131 grad(E)=0.086 E(BOND)=34.103 E(ANGL)=16.911 | | E(DIHE)=7.113 E(IMPR)=9.990 E(VDW )=8.977 E(ELEC)=43.487 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=3.199 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-23133.219 E(kin)=4690.555 temperature=175.998 | | Etotal =-27823.774 grad(E)=20.842 E(BOND)=2137.578 E(ANGL)=1371.657 | | E(DIHE)=3922.697 E(IMPR)=303.719 E(VDW )=2197.016 E(ELEC)=-37832.784 | | E(HARM)=0.000 E(CDIH)=13.105 E(NCS )=0.000 E(NOE )=63.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.068 E(kin)=43.254 temperature=1.623 | | Etotal =193.506 grad(E)=0.284 E(BOND)=40.301 E(ANGL)=32.627 | | E(DIHE)=7.048 E(IMPR)=13.172 E(VDW )=63.654 E(ELEC)=190.335 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=5.808 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.00045 -0.00304 0.01431 ang. mom. [amu A/ps] : 160148.48293 174897.86888 56358.05154 kin. ener. [Kcal/mol] : 0.11444 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-23857.852 E(kin)=4026.267 temperature=151.073 | | Etotal =-27884.119 grad(E)=20.919 E(BOND)=2073.090 E(ANGL)=1451.049 | | E(DIHE)=3917.752 E(IMPR)=322.275 E(VDW )=2192.414 E(ELEC)=-37919.992 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=66.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24629.037 E(kin)=4072.298 temperature=152.800 | | Etotal =-28701.335 grad(E)=19.486 E(BOND)=1941.134 E(ANGL)=1233.010 | | E(DIHE)=3918.118 E(IMPR)=289.114 E(VDW )=2169.709 E(ELEC)=-38322.610 | | E(HARM)=0.000 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=58.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24327.257 E(kin)=4093.049 temperature=153.578 | | Etotal =-28420.306 grad(E)=19.904 E(BOND)=2007.896 E(ANGL)=1266.802 | | E(DIHE)=3921.714 E(IMPR)=295.112 E(VDW )=2126.548 E(ELEC)=-38111.735 | | E(HARM)=0.000 E(CDIH)=14.278 E(NCS )=0.000 E(NOE )=59.078 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=227.696 E(kin)=53.228 temperature=1.997 | | Etotal =196.090 grad(E)=0.401 E(BOND)=35.594 E(ANGL)=43.615 | | E(DIHE)=4.255 E(IMPR)=12.351 E(VDW )=35.473 E(ELEC)=137.970 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=3.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24828.167 E(kin)=4033.233 temperature=151.334 | | Etotal =-28861.400 grad(E)=19.082 E(BOND)=1945.291 E(ANGL)=1174.137 | | E(DIHE)=3908.273 E(IMPR)=303.069 E(VDW )=2405.770 E(ELEC)=-38674.463 | | E(HARM)=0.000 E(CDIH)=12.115 E(NCS )=0.000 E(NOE )=64.408 | | 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)=-24753.878 E(kin)=4020.047 temperature=150.839 | | Etotal =-28773.925 grad(E)=19.415 E(BOND)=1975.688 E(ANGL)=1218.696 | | E(DIHE)=3908.857 E(IMPR)=280.909 E(VDW )=2295.806 E(ELEC)=-38525.830 | | E(HARM)=0.000 E(CDIH)=10.899 E(NCS )=0.000 E(NOE )=61.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.182 E(kin)=29.047 temperature=1.090 | | Etotal =51.063 grad(E)=0.231 E(BOND)=23.814 E(ANGL)=23.202 | | E(DIHE)=5.401 E(IMPR)=8.584 E(VDW )=70.664 E(ELEC)=102.812 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=2.399 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24540.568 E(kin)=4056.548 temperature=152.209 | | Etotal =-28597.116 grad(E)=19.659 E(BOND)=1991.792 E(ANGL)=1242.749 | | E(DIHE)=3915.286 E(IMPR)=288.010 E(VDW )=2211.177 E(ELEC)=-38318.782 | | E(HARM)=0.000 E(CDIH)=12.589 E(NCS )=0.000 E(NOE )=60.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=269.692 E(kin)=56.310 temperature=2.113 | | Etotal =227.576 grad(E)=0.409 E(BOND)=34.298 E(ANGL)=42.413 | | E(DIHE)=8.060 E(IMPR)=12.789 E(VDW )=101.429 E(ELEC)=240.149 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=2.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1166536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24911.281 E(kin)=3983.436 temperature=149.465 | | Etotal =-28894.717 grad(E)=19.241 E(BOND)=1922.173 E(ANGL)=1213.984 | | E(DIHE)=3914.147 E(IMPR)=285.212 E(VDW )=2395.741 E(ELEC)=-38695.575 | | E(HARM)=0.000 E(CDIH)=9.754 E(NCS )=0.000 E(NOE )=59.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24880.957 E(kin)=4007.536 temperature=150.370 | | Etotal =-28888.493 grad(E)=19.252 E(BOND)=1971.254 E(ANGL)=1201.043 | | E(DIHE)=3905.025 E(IMPR)=281.022 E(VDW )=2414.210 E(ELEC)=-38732.915 | | E(HARM)=0.000 E(CDIH)=11.977 E(NCS )=0.000 E(NOE )=59.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.674 E(kin)=21.634 temperature=0.812 | | Etotal =32.973 grad(E)=0.177 E(BOND)=27.227 E(ANGL)=19.583 | | E(DIHE)=4.201 E(IMPR)=7.968 E(VDW )=14.915 E(ELEC)=20.884 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24654.031 E(kin)=4040.211 temperature=151.596 | | Etotal =-28694.241 grad(E)=19.524 E(BOND)=1984.946 E(ANGL)=1228.847 | | E(DIHE)=3911.866 E(IMPR)=285.681 E(VDW )=2278.855 E(ELEC)=-38456.827 | | E(HARM)=0.000 E(CDIH)=12.385 E(NCS )=0.000 E(NOE )=60.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=273.003 E(kin)=52.950 temperature=1.987 | | Etotal =231.855 grad(E)=0.398 E(BOND)=33.542 E(ANGL)=41.396 | | E(DIHE)=8.520 E(IMPR)=11.876 E(VDW )=126.859 E(ELEC)=276.958 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=3.355 | | 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 1168863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24912.258 E(kin)=4007.253 temperature=150.359 | | Etotal =-28919.512 grad(E)=19.248 E(BOND)=1928.628 E(ANGL)=1211.038 | | E(DIHE)=3935.473 E(IMPR)=287.992 E(VDW )=2419.305 E(ELEC)=-38776.291 | | E(HARM)=0.000 E(CDIH)=14.357 E(NCS )=0.000 E(NOE )=59.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24896.594 E(kin)=3998.592 temperature=150.034 | | Etotal =-28895.186 grad(E)=19.227 E(BOND)=1960.878 E(ANGL)=1198.126 | | E(DIHE)=3916.875 E(IMPR)=279.251 E(VDW )=2370.382 E(ELEC)=-38695.916 | | E(HARM)=0.000 E(CDIH)=12.827 E(NCS )=0.000 E(NOE )=62.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.539 E(kin)=18.466 temperature=0.693 | | Etotal =18.749 grad(E)=0.078 E(BOND)=24.252 E(ANGL)=12.937 | | E(DIHE)=9.318 E(IMPR)=7.710 E(VDW )=34.599 E(ELEC)=60.525 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=2.026 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24714.672 E(kin)=4029.806 temperature=151.205 | | Etotal =-28744.477 grad(E)=19.449 E(BOND)=1978.929 E(ANGL)=1221.167 | | E(DIHE)=3913.118 E(IMPR)=284.073 E(VDW )=2301.737 E(ELEC)=-38516.599 | | E(HARM)=0.000 E(CDIH)=12.495 E(NCS )=0.000 E(NOE )=60.602 | | 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 200 steps ----------------------- | E(kin)+E(total)=258.735 E(kin)=50.128 temperature=1.881 | | Etotal =219.035 grad(E)=0.370 E(BOND)=33.158 E(ANGL)=38.781 | | E(DIHE)=8.992 E(IMPR)=11.331 E(VDW )=118.068 E(ELEC)=262.989 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=3.245 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : -0.00921 0.00265 0.02078 ang. mom. [amu A/ps] :-133469.93589 258590.42476 -91145.54846 kin. ener. [Kcal/mol] : 0.27977 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-25558.352 E(kin)=3308.755 temperature=124.150 | | Etotal =-28867.107 grad(E)=19.434 E(BOND)=1928.628 E(ANGL)=1254.028 | | E(DIHE)=3935.473 E(IMPR)=297.406 E(VDW )=2419.305 E(ELEC)=-38776.291 | | E(HARM)=0.000 E(CDIH)=14.357 E(NCS )=0.000 E(NOE )=59.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26194.239 E(kin)=3359.104 temperature=126.039 | | Etotal =-29553.342 grad(E)=18.185 E(BOND)=1837.558 E(ANGL)=1084.949 | | E(DIHE)=3925.925 E(IMPR)=270.501 E(VDW )=2384.728 E(ELEC)=-39120.707 | | E(HARM)=0.000 E(CDIH)=9.588 E(NCS )=0.000 E(NOE )=54.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25957.740 E(kin)=3410.429 temperature=127.965 | | Etotal =-29368.169 grad(E)=18.148 E(BOND)=1871.385 E(ANGL)=1098.579 | | E(DIHE)=3920.936 E(IMPR)=264.054 E(VDW )=2324.333 E(ELEC)=-38917.178 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=57.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=203.156 E(kin)=47.350 temperature=1.777 | | Etotal =174.388 grad(E)=0.402 E(BOND)=27.726 E(ANGL)=42.616 | | E(DIHE)=8.053 E(IMPR)=8.954 E(VDW )=47.850 E(ELEC)=106.404 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=2.932 | | 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 1173788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26375.119 E(kin)=3338.164 temperature=125.254 | | Etotal =-29713.283 grad(E)=17.559 E(BOND)=1820.390 E(ANGL)=1052.136 | | E(DIHE)=3905.584 E(IMPR)=254.066 E(VDW )=2569.987 E(ELEC)=-39385.010 | | E(HARM)=0.000 E(CDIH)=8.110 E(NCS )=0.000 E(NOE )=61.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26333.534 E(kin)=3351.928 temperature=125.770 | | Etotal =-29685.462 grad(E)=17.668 E(BOND)=1837.056 E(ANGL)=1055.370 | | E(DIHE)=3914.843 E(IMPR)=255.092 E(VDW )=2483.212 E(ELEC)=-39299.539 | | E(HARM)=0.000 E(CDIH)=11.062 E(NCS )=0.000 E(NOE )=57.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.048 E(kin)=31.459 temperature=1.180 | | Etotal =46.378 grad(E)=0.293 E(BOND)=15.858 E(ANGL)=23.268 | | E(DIHE)=7.596 E(IMPR)=7.314 E(VDW )=64.851 E(ELEC)=71.190 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=5.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26145.637 E(kin)=3381.179 temperature=126.868 | | Etotal =-29526.816 grad(E)=17.908 E(BOND)=1854.220 E(ANGL)=1076.974 | | E(DIHE)=3917.889 E(IMPR)=259.573 E(VDW )=2403.772 E(ELEC)=-39108.358 | | E(HARM)=0.000 E(CDIH)=11.484 E(NCS )=0.000 E(NOE )=57.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=239.587 E(kin)=49.713 temperature=1.865 | | Etotal =203.592 grad(E)=0.426 E(BOND)=28.368 E(ANGL)=40.565 | | E(DIHE)=8.400 E(IMPR)=9.323 E(VDW )=97.766 E(ELEC)=211.530 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=4.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26403.007 E(kin)=3351.789 temperature=125.765 | | Etotal =-29754.796 grad(E)=17.460 E(BOND)=1841.592 E(ANGL)=1042.192 | | E(DIHE)=3901.919 E(IMPR)=252.001 E(VDW )=2580.626 E(ELEC)=-39443.251 | | E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=59.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26388.461 E(kin)=3334.893 temperature=125.131 | | Etotal =-29723.354 grad(E)=17.605 E(BOND)=1839.035 E(ANGL)=1061.426 | | E(DIHE)=3904.806 E(IMPR)=253.340 E(VDW )=2568.968 E(ELEC)=-39423.497 | | E(HARM)=0.000 E(CDIH)=11.580 E(NCS )=0.000 E(NOE )=60.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.062 E(kin)=18.010 temperature=0.676 | | Etotal =23.900 grad(E)=0.137 E(BOND)=13.942 E(ANGL)=16.439 | | E(DIHE)=2.208 E(IMPR)=6.548 E(VDW )=15.059 E(ELEC)=19.845 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=2.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26226.578 E(kin)=3365.750 temperature=126.289 | | Etotal =-29592.328 grad(E)=17.807 E(BOND)=1849.159 E(ANGL)=1071.791 | | E(DIHE)=3913.528 E(IMPR)=257.495 E(VDW )=2458.837 E(ELEC)=-39213.405 | | E(HARM)=0.000 E(CDIH)=11.516 E(NCS )=0.000 E(NOE )=58.749 | | 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 150 steps ----------------------- | E(kin)+E(total)=226.841 E(kin)=47.242 temperature=1.773 | | Etotal =190.807 grad(E)=0.384 E(BOND)=25.545 E(ANGL)=35.225 | | E(DIHE)=9.312 E(IMPR)=8.993 E(VDW )=111.857 E(ELEC)=228.102 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=4.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1178702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26445.977 E(kin)=3320.994 temperature=124.609 | | Etotal =-29766.970 grad(E)=17.565 E(BOND)=1826.383 E(ANGL)=1085.879 | | E(DIHE)=3909.757 E(IMPR)=242.007 E(VDW )=2550.018 E(ELEC)=-39457.735 | | E(HARM)=0.000 E(CDIH)=13.236 E(NCS )=0.000 E(NOE )=63.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26427.545 E(kin)=3336.239 temperature=125.181 | | Etotal =-29763.783 grad(E)=17.544 E(BOND)=1836.308 E(ANGL)=1040.159 | | E(DIHE)=3908.689 E(IMPR)=247.280 E(VDW )=2586.228 E(ELEC)=-39452.926 | | E(HARM)=0.000 E(CDIH)=12.451 E(NCS )=0.000 E(NOE )=58.027 | | 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)=15.798 E(kin)=11.815 temperature=0.443 | | Etotal =18.075 grad(E)=0.066 E(BOND)=15.674 E(ANGL)=17.661 | | E(DIHE)=4.056 E(IMPR)=7.454 E(VDW )=14.039 E(ELEC)=12.459 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=2.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26276.820 E(kin)=3358.372 temperature=126.012 | | Etotal =-29635.192 grad(E)=17.741 E(BOND)=1845.946 E(ANGL)=1063.883 | | E(DIHE)=3912.318 E(IMPR)=254.941 E(VDW )=2490.685 E(ELEC)=-39273.285 | | E(HARM)=0.000 E(CDIH)=11.750 E(NCS )=0.000 E(NOE )=58.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=215.006 E(kin)=43.267 temperature=1.623 | | Etotal =181.381 grad(E)=0.353 E(BOND)=24.120 E(ANGL)=34.586 | | E(DIHE)=8.575 E(IMPR)=9.701 E(VDW )=111.697 E(ELEC)=223.201 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=3.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.01302 0.00374 -0.01819 ang. mom. [amu A/ps] : -63793.72465 88673.23969 17158.22331 kin. ener. [Kcal/mol] : 0.27482 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-27048.020 E(kin)=2683.306 temperature=100.682 | | Etotal =-29731.326 grad(E)=17.689 E(BOND)=1826.383 E(ANGL)=1121.524 | | E(DIHE)=3909.757 E(IMPR)=242.007 E(VDW )=2550.018 E(ELEC)=-39457.735 | | E(HARM)=0.000 E(CDIH)=13.236 E(NCS )=0.000 E(NOE )=63.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27763.493 E(kin)=2701.764 temperature=101.375 | | Etotal =-30465.257 grad(E)=16.008 E(BOND)=1682.085 E(ANGL)=950.969 | | E(DIHE)=3916.131 E(IMPR)=222.820 E(VDW )=2591.815 E(ELEC)=-39895.613 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=57.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27500.476 E(kin)=2752.164 temperature=103.266 | | Etotal =-30252.641 grad(E)=16.372 E(BOND)=1718.864 E(ANGL)=965.466 | | E(DIHE)=3912.427 E(IMPR)=226.704 E(VDW )=2529.301 E(ELEC)=-39673.577 | | E(HARM)=0.000 E(CDIH)=12.627 E(NCS )=0.000 E(NOE )=55.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.505 E(kin)=48.236 temperature=1.810 | | Etotal =180.272 grad(E)=0.346 E(BOND)=29.049 E(ANGL)=36.011 | | E(DIHE)=4.690 E(IMPR)=5.957 E(VDW )=41.697 E(ELEC)=155.069 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=2.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27912.222 E(kin)=2672.114 temperature=100.262 | | Etotal =-30584.336 grad(E)=15.752 E(BOND)=1706.997 E(ANGL)=912.350 | | E(DIHE)=3913.501 E(IMPR)=222.958 E(VDW )=2739.148 E(ELEC)=-40139.393 | | E(HARM)=0.000 E(CDIH)=10.223 E(NCS )=0.000 E(NOE )=49.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27843.699 E(kin)=2682.478 temperature=100.651 | | Etotal =-30526.177 grad(E)=15.879 E(BOND)=1690.451 E(ANGL)=927.898 | | E(DIHE)=3916.470 E(IMPR)=218.894 E(VDW )=2670.676 E(ELEC)=-40019.022 | | E(HARM)=0.000 E(CDIH)=10.766 E(NCS )=0.000 E(NOE )=57.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.559 E(kin)=19.520 temperature=0.732 | | Etotal =41.968 grad(E)=0.136 E(BOND)=23.358 E(ANGL)=15.822 | | E(DIHE)=4.899 E(IMPR)=7.182 E(VDW )=35.504 E(ELEC)=65.320 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=2.655 | | 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)=-27672.088 E(kin)=2717.321 temperature=101.959 | | Etotal =-30389.409 grad(E)=16.126 E(BOND)=1704.657 E(ANGL)=946.682 | | E(DIHE)=3914.448 E(IMPR)=222.799 E(VDW )=2599.989 E(ELEC)=-39846.299 | | E(HARM)=0.000 E(CDIH)=11.696 E(NCS )=0.000 E(NOE )=56.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=232.605 E(kin)=50.675 temperature=1.901 | | Etotal =189.302 grad(E)=0.360 E(BOND)=29.942 E(ANGL)=33.562 | | E(DIHE)=5.204 E(IMPR)=7.667 E(VDW )=80.599 E(ELEC)=209.737 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=2.590 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1184439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27952.048 E(kin)=2706.072 temperature=101.537 | | Etotal =-30658.120 grad(E)=15.453 E(BOND)=1653.973 E(ANGL)=895.757 | | E(DIHE)=3922.867 E(IMPR)=214.873 E(VDW )=2673.425 E(ELEC)=-40081.140 | | E(HARM)=0.000 E(CDIH)=10.812 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27940.536 E(kin)=2670.533 temperature=100.203 | | Etotal =-30611.069 grad(E)=15.725 E(BOND)=1683.712 E(ANGL)=908.876 | | E(DIHE)=3925.023 E(IMPR)=216.402 E(VDW )=2731.330 E(ELEC)=-40139.657 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=52.423 | | 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)=10.663 E(kin)=17.809 temperature=0.668 | | Etotal =17.988 grad(E)=0.110 E(BOND)=17.088 E(ANGL)=11.475 | | E(DIHE)=4.512 E(IMPR)=5.649 E(VDW )=36.334 E(ELEC)=36.029 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=2.184 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-27761.571 E(kin)=2701.725 temperature=101.373 | | Etotal =-30463.295 grad(E)=15.992 E(BOND)=1697.676 E(ANGL)=934.080 | | E(DIHE)=3917.973 E(IMPR)=220.667 E(VDW )=2643.769 E(ELEC)=-39944.085 | | E(HARM)=0.000 E(CDIH)=11.404 E(NCS )=0.000 E(NOE )=55.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=228.303 E(kin)=48.002 temperature=1.801 | | Etotal =186.859 grad(E)=0.355 E(BOND)=28.152 E(ANGL)=33.353 | | E(DIHE)=7.049 E(IMPR)=7.676 E(VDW )=92.760 E(ELEC)=221.095 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=3.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27906.507 E(kin)=2654.111 temperature=99.587 | | Etotal =-30560.618 grad(E)=15.738 E(BOND)=1675.978 E(ANGL)=913.993 | | E(DIHE)=3920.849 E(IMPR)=219.539 E(VDW )=2710.344 E(ELEC)=-40068.051 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=56.631 | | 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)=-27932.318 E(kin)=2658.574 temperature=99.754 | | Etotal =-30590.892 grad(E)=15.740 E(BOND)=1679.306 E(ANGL)=911.707 | | E(DIHE)=3917.927 E(IMPR)=218.262 E(VDW )=2693.157 E(ELEC)=-40074.137 | | E(HARM)=0.000 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=52.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.860 E(kin)=14.228 temperature=0.534 | | Etotal =21.707 grad(E)=0.081 E(BOND)=16.399 E(ANGL)=13.781 | | E(DIHE)=5.090 E(IMPR)=6.255 E(VDW )=23.947 E(ELEC)=24.279 | | E(HARM)=0.000 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=2.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27804.257 E(kin)=2690.937 temperature=100.969 | | Etotal =-30495.195 grad(E)=15.929 E(BOND)=1693.083 E(ANGL)=928.487 | | E(DIHE)=3917.961 E(IMPR)=220.066 E(VDW )=2656.116 E(ELEC)=-39976.598 | | E(HARM)=0.000 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=54.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=211.257 E(kin)=46.129 temperature=1.731 | | Etotal =171.341 grad(E)=0.329 E(BOND)=26.924 E(ANGL)=31.235 | | E(DIHE)=6.614 E(IMPR)=7.420 E(VDW )=83.988 E(ELEC)=199.953 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=3.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : -0.02194 -0.01086 -0.00234 ang. mom. [amu A/ps] : 38698.95071-131962.68687 224990.52702 kin. ener. [Kcal/mol] : 0.32305 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-28555.982 E(kin)=2004.635 temperature=75.217 | | Etotal =-30560.618 grad(E)=15.738 E(BOND)=1675.978 E(ANGL)=913.993 | | E(DIHE)=3920.849 E(IMPR)=219.539 E(VDW )=2710.344 E(ELEC)=-40068.051 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=56.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1187693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29296.956 E(kin)=2064.955 temperature=77.481 | | Etotal =-31361.912 grad(E)=13.535 E(BOND)=1517.327 E(ANGL)=772.430 | | E(DIHE)=3916.784 E(IMPR)=175.903 E(VDW )=2707.120 E(ELEC)=-40507.549 | | E(HARM)=0.000 E(CDIH)=8.985 E(NCS )=0.000 E(NOE )=47.087 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29008.844 E(kin)=2089.690 temperature=78.409 | | Etotal =-31098.535 grad(E)=14.243 E(BOND)=1559.593 E(ANGL)=809.579 | | E(DIHE)=3918.028 E(IMPR)=190.967 E(VDW )=2646.202 E(ELEC)=-40283.263 | | E(HARM)=0.000 E(CDIH)=10.683 E(NCS )=0.000 E(NOE )=49.677 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.679 E(kin)=43.955 temperature=1.649 | | Etotal =192.122 grad(E)=0.423 E(BOND)=28.900 E(ANGL)=32.561 | | E(DIHE)=2.205 E(IMPR)=6.934 E(VDW )=33.218 E(ELEC)=137.269 | | E(HARM)=0.000 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=2.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1188348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29418.766 E(kin)=2012.675 temperature=75.519 | | Etotal =-31431.441 grad(E)=13.501 E(BOND)=1537.333 E(ANGL)=762.866 | | E(DIHE)=3902.033 E(IMPR)=189.125 E(VDW )=2879.003 E(ELEC)=-40765.386 | | E(HARM)=0.000 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=55.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29370.415 E(kin)=2012.638 temperature=75.518 | | Etotal =-31383.053 grad(E)=13.649 E(BOND)=1531.806 E(ANGL)=772.026 | | E(DIHE)=3914.569 E(IMPR)=184.360 E(VDW )=2836.425 E(ELEC)=-40683.515 | | E(HARM)=0.000 E(CDIH)=9.737 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.621 E(kin)=20.243 temperature=0.760 | | Etotal =28.067 grad(E)=0.165 E(BOND)=17.777 E(ANGL)=12.192 | | E(DIHE)=5.211 E(IMPR)=7.476 E(VDW )=61.549 E(ELEC)=90.316 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=4.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29189.629 E(kin)=2051.164 temperature=76.963 | | Etotal =-31240.794 grad(E)=13.946 E(BOND)=1545.699 E(ANGL)=790.802 | | E(DIHE)=3916.299 E(IMPR)=187.664 E(VDW )=2741.314 E(ELEC)=-40483.389 | | E(HARM)=0.000 E(CDIH)=10.210 E(NCS )=0.000 E(NOE )=50.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=241.820 E(kin)=51.528 temperature=1.933 | | Etotal =197.704 grad(E)=0.437 E(BOND)=27.724 E(ANGL)=30.935 | | E(DIHE)=4.359 E(IMPR)=7.931 E(VDW )=107.201 E(ELEC)=231.409 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=3.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1188910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29386.957 E(kin)=1995.097 temperature=74.860 | | Etotal =-31382.055 grad(E)=13.684 E(BOND)=1533.258 E(ANGL)=778.242 | | E(DIHE)=3910.221 E(IMPR)=185.857 E(VDW )=2766.714 E(ELEC)=-40619.642 | | E(HARM)=0.000 E(CDIH)=10.104 E(NCS )=0.000 E(NOE )=53.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29407.444 E(kin)=1994.842 temperature=74.850 | | Etotal =-31402.286 grad(E)=13.585 E(BOND)=1526.990 E(ANGL)=773.210 | | E(DIHE)=3902.543 E(IMPR)=185.945 E(VDW )=2832.562 E(ELEC)=-40688.039 | | E(HARM)=0.000 E(CDIH)=9.790 E(NCS )=0.000 E(NOE )=54.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.875 E(kin)=14.488 temperature=0.544 | | Etotal =19.837 grad(E)=0.095 E(BOND)=17.192 E(ANGL)=11.945 | | E(DIHE)=3.917 E(IMPR)=5.682 E(VDW )=24.210 E(ELEC)=33.899 | | E(HARM)=0.000 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=3.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29262.234 E(kin)=2032.390 temperature=76.259 | | Etotal =-31294.625 grad(E)=13.826 E(BOND)=1539.463 E(ANGL)=784.938 | | E(DIHE)=3911.713 E(IMPR)=187.091 E(VDW )=2771.730 E(ELEC)=-40551.606 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=51.976 | | 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 150 steps ----------------------- | E(kin)+E(total)=222.692 E(kin)=50.448 temperature=1.893 | | Etotal =178.842 grad(E)=0.399 E(BOND)=26.244 E(ANGL)=27.465 | | E(DIHE)=7.735 E(IMPR)=7.304 E(VDW )=98.524 E(ELEC)=213.049 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=4.028 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1191340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29367.975 E(kin)=1984.040 temperature=74.445 | | Etotal =-31352.014 grad(E)=13.648 E(BOND)=1536.621 E(ANGL)=795.246 | | E(DIHE)=3901.744 E(IMPR)=189.748 E(VDW )=2713.635 E(ELEC)=-40557.944 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=58.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29374.320 E(kin)=1996.012 temperature=74.894 | | Etotal =-31370.332 grad(E)=13.627 E(BOND)=1527.565 E(ANGL)=774.424 | | E(DIHE)=3904.751 E(IMPR)=184.540 E(VDW )=2727.392 E(ELEC)=-40554.890 | | E(HARM)=0.000 E(CDIH)=10.615 E(NCS )=0.000 E(NOE )=55.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.718 E(kin)=11.093 temperature=0.416 | | Etotal =10.603 grad(E)=0.075 E(BOND)=13.711 E(ANGL)=12.235 | | E(DIHE)=3.784 E(IMPR)=3.996 E(VDW )=16.119 E(ELEC)=18.903 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=2.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29290.256 E(kin)=2023.296 temperature=75.918 | | Etotal =-31313.551 grad(E)=13.776 E(BOND)=1536.488 E(ANGL)=782.310 | | E(DIHE)=3909.973 E(IMPR)=186.453 E(VDW )=2760.645 E(ELEC)=-40552.427 | | E(HARM)=0.000 E(CDIH)=10.206 E(NCS )=0.000 E(NOE )=52.800 | | 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 200 steps ----------------------- | E(kin)+E(total)=198.884 E(kin)=46.772 temperature=1.755 | | Etotal =158.402 grad(E)=0.358 E(BOND)=24.292 E(ANGL)=24.978 | | E(DIHE)=7.586 E(IMPR)=6.725 E(VDW )=87.829 E(ELEC)=184.754 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=3.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : 0.02238 -0.01399 0.01207 ang. mom. [amu A/ps] : -88676.17014-136093.14096 -73293.76618 kin. ener. [Kcal/mol] : 0.45010 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-30010.802 E(kin)=1341.212 temperature=50.325 | | Etotal =-31352.014 grad(E)=13.648 E(BOND)=1536.621 E(ANGL)=795.246 | | E(DIHE)=3901.744 E(IMPR)=189.748 E(VDW )=2713.635 E(ELEC)=-40557.944 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=58.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30744.659 E(kin)=1371.628 temperature=51.466 | | Etotal =-32116.286 grad(E)=11.214 E(BOND)=1382.556 E(ANGL)=635.775 | | E(DIHE)=3901.319 E(IMPR)=153.674 E(VDW )=2800.892 E(ELEC)=-41052.633 | | E(HARM)=0.000 E(CDIH)=8.569 E(NCS )=0.000 E(NOE )=53.561 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30466.765 E(kin)=1422.165 temperature=53.362 | | Etotal =-31888.930 grad(E)=11.801 E(BOND)=1402.643 E(ANGL)=666.227 | | E(DIHE)=3903.838 E(IMPR)=159.573 E(VDW )=2716.192 E(ELEC)=-40798.900 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=52.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.975 E(kin)=46.299 temperature=1.737 | | Etotal =190.321 grad(E)=0.513 E(BOND)=29.631 E(ANGL)=32.304 | | E(DIHE)=3.676 E(IMPR)=7.403 E(VDW )=38.434 E(ELEC)=157.647 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1194966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30856.528 E(kin)=1339.131 temperature=50.247 | | Etotal =-32195.659 grad(E)=10.898 E(BOND)=1384.160 E(ANGL)=614.406 | | E(DIHE)=3896.286 E(IMPR)=162.954 E(VDW )=2996.044 E(ELEC)=-41310.510 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=53.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30812.880 E(kin)=1345.145 temperature=50.472 | | Etotal =-32158.025 grad(E)=11.116 E(BOND)=1375.218 E(ANGL)=631.996 | | E(DIHE)=3897.009 E(IMPR)=153.582 E(VDW )=2932.762 E(ELEC)=-41210.168 | | E(HARM)=0.000 E(CDIH)=8.285 E(NCS )=0.000 E(NOE )=53.291 | | 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)=29.551 E(kin)=15.089 temperature=0.566 | | Etotal =28.985 grad(E)=0.199 E(BOND)=13.511 E(ANGL)=11.167 | | E(DIHE)=1.867 E(IMPR)=3.391 E(VDW )=53.868 E(ELEC)=83.092 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30639.822 E(kin)=1383.655 temperature=51.917 | | Etotal =-32023.477 grad(E)=11.458 E(BOND)=1388.930 E(ANGL)=649.112 | | E(DIHE)=3900.424 E(IMPR)=156.578 E(VDW )=2824.477 E(ELEC)=-41004.534 | | E(HARM)=0.000 E(CDIH)=8.834 E(NCS )=0.000 E(NOE )=52.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=236.470 E(kin)=51.659 temperature=1.938 | | Etotal =191.400 grad(E)=0.518 E(BOND)=26.801 E(ANGL)=29.616 | | E(DIHE)=4.490 E(IMPR)=6.491 E(VDW )=117.962 E(ELEC)=241.171 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=2.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30874.880 E(kin)=1341.403 temperature=50.332 | | Etotal =-32216.283 grad(E)=10.759 E(BOND)=1357.277 E(ANGL)=611.590 | | E(DIHE)=3908.330 E(IMPR)=148.440 E(VDW )=2882.062 E(ELEC)=-41180.145 | | E(HARM)=0.000 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=48.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30865.224 E(kin)=1334.770 temperature=50.083 | | Etotal =-32199.994 grad(E)=11.011 E(BOND)=1373.111 E(ANGL)=623.106 | | E(DIHE)=3898.613 E(IMPR)=154.934 E(VDW )=2944.965 E(ELEC)=-41252.579 | | E(HARM)=0.000 E(CDIH)=9.180 E(NCS )=0.000 E(NOE )=48.677 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.705 E(kin)=11.088 temperature=0.416 | | Etotal =12.492 grad(E)=0.131 E(BOND)=12.375 E(ANGL)=8.772 | | E(DIHE)=3.906 E(IMPR)=4.658 E(VDW )=42.410 E(ELEC)=43.460 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=2.808 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-30714.956 E(kin)=1367.360 temperature=51.306 | | Etotal =-32082.316 grad(E)=11.309 E(BOND)=1383.657 E(ANGL)=640.443 | | E(DIHE)=3899.820 E(IMPR)=156.030 E(VDW )=2864.640 E(ELEC)=-41087.216 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=51.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.417 E(kin)=48.489 temperature=1.819 | | Etotal =177.197 grad(E)=0.479 E(BOND)=24.198 E(ANGL)=27.580 | | E(DIHE)=4.388 E(IMPR)=5.993 E(VDW )=114.465 E(ELEC)=230.386 | | E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=3.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30817.637 E(kin)=1321.196 temperature=49.574 | | Etotal =-32138.833 grad(E)=11.318 E(BOND)=1378.860 E(ANGL)=647.925 | | E(DIHE)=3904.023 E(IMPR)=159.021 E(VDW )=2898.775 E(ELEC)=-41187.245 | | E(HARM)=0.000 E(CDIH)=9.463 E(NCS )=0.000 E(NOE )=50.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30837.089 E(kin)=1325.793 temperature=49.746 | | Etotal =-32162.882 grad(E)=11.074 E(BOND)=1372.042 E(ANGL)=628.431 | | E(DIHE)=3904.714 E(IMPR)=154.565 E(VDW )=2873.596 E(ELEC)=-41154.793 | | E(HARM)=0.000 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=49.403 | | 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)=16.211 E(kin)=7.989 temperature=0.300 | | Etotal =13.557 grad(E)=0.082 E(BOND)=10.458 E(ANGL)=10.453 | | E(DIHE)=1.907 E(IMPR)=3.883 E(VDW )=20.667 E(ELEC)=22.075 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=1.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30745.489 E(kin)=1356.968 temperature=50.916 | | Etotal =-32102.458 grad(E)=11.250 E(BOND)=1380.754 E(ANGL)=637.440 | | E(DIHE)=3901.044 E(IMPR)=155.663 E(VDW )=2866.879 E(ELEC)=-41104.110 | | E(HARM)=0.000 E(CDIH)=9.002 E(NCS )=0.000 E(NOE )=50.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.243 E(kin)=45.862 temperature=1.721 | | Etotal =157.518 grad(E)=0.429 E(BOND)=22.176 E(ANGL)=24.997 | | E(DIHE)=4.454 E(IMPR)=5.578 E(VDW )=99.742 E(ELEC)=201.957 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=2.832 | | 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] : 5.33908 -7.53437 -12.36256 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 8941 SELRPN: 1413 atoms have been selected out of 8941 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 8941 SELRPN: 1413 atoms have been selected out of 8941 SELRPN: 1413 atoms have been selected out of 8941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 SELRPN: 8941 atoms have been selected out of 8941 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 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 SELRPN: 15 atoms have been selected out of 8941 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 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 SELRPN: 6 atoms have been selected out of 8941 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 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 SELRPN: 12 atoms have been selected out of 8941 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 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 SELRPN: 8 atoms have been selected out of 8941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 161 atoms have been selected out of 8941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 SELRPN: 173 atoms have been selected out of 8941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8941 atoms have been selected out of 8941 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= 26823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 velocity [A/ps] : -0.00574 0.01039 0.00013 ang. mom. [amu A/ps] : -49844.44613 117812.14455 35189.86536 kin. ener. [Kcal/mol] : 0.07528 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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)=-31463.039 E(kin)=675.793 temperature=25.357 | | Etotal =-32138.833 grad(E)=11.318 E(BOND)=1378.860 E(ANGL)=647.925 | | E(DIHE)=3904.023 E(IMPR)=159.021 E(VDW )=2898.775 E(ELEC)=-41187.245 | | E(HARM)=0.000 E(CDIH)=9.463 E(NCS )=0.000 E(NOE )=50.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32189.095 E(kin)=695.962 temperature=26.114 | | Etotal =-32885.057 grad(E)=7.807 E(BOND)=1219.329 E(ANGL)=493.902 | | E(DIHE)=3894.979 E(IMPR)=121.876 E(VDW )=2918.672 E(ELEC)=-41591.724 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=50.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31922.111 E(kin)=754.510 temperature=28.311 | | Etotal =-32676.621 grad(E)=8.605 E(BOND)=1243.393 E(ANGL)=525.219 | | E(DIHE)=3896.931 E(IMPR)=131.740 E(VDW )=2878.443 E(ELEC)=-41411.425 | | E(HARM)=0.000 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=50.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=221.596 E(kin)=47.431 temperature=1.780 | | Etotal =183.165 grad(E)=0.701 E(BOND)=28.192 E(ANGL)=33.481 | | E(DIHE)=3.710 E(IMPR)=5.359 E(VDW )=19.275 E(ELEC)=126.960 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=1.302 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1200451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32276.247 E(kin)=669.719 temperature=25.129 | | Etotal =-32945.965 grad(E)=7.500 E(BOND)=1226.488 E(ANGL)=478.831 | | E(DIHE)=3889.007 E(IMPR)=125.945 E(VDW )=3041.620 E(ELEC)=-41765.695 | | E(HARM)=0.000 E(CDIH)=9.194 E(NCS )=0.000 E(NOE )=48.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32243.537 E(kin)=676.161 temperature=25.371 | | Etotal =-32919.698 grad(E)=7.739 E(BOND)=1217.051 E(ANGL)=487.435 | | E(DIHE)=3892.865 E(IMPR)=125.290 E(VDW )=2995.090 E(ELEC)=-41693.638 | | E(HARM)=0.000 E(CDIH)=8.487 E(NCS )=0.000 E(NOE )=47.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.627 E(kin)=12.555 temperature=0.471 | | Etotal =22.904 grad(E)=0.230 E(BOND)=12.884 E(ANGL)=9.041 | | E(DIHE)=2.109 E(IMPR)=2.443 E(VDW )=39.201 E(ELEC)=58.321 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=1.342 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-32082.824 E(kin)=715.336 temperature=26.841 | | Etotal =-32798.160 grad(E)=8.172 E(BOND)=1230.222 E(ANGL)=506.327 | | E(DIHE)=3894.898 E(IMPR)=128.515 E(VDW )=2936.766 E(ELEC)=-41552.531 | | E(HARM)=0.000 E(CDIH)=8.665 E(NCS )=0.000 E(NOE )=48.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=225.078 E(kin)=52.329 temperature=1.963 | | Etotal =178.350 grad(E)=0.678 E(BOND)=25.571 E(ANGL)=30.956 | | E(DIHE)=3.639 E(IMPR)=5.267 E(VDW )=65.998 E(ELEC)=172.253 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=1.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1201502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32265.875 E(kin)=675.676 temperature=25.353 | | Etotal =-32941.551 grad(E)=7.513 E(BOND)=1219.127 E(ANGL)=485.288 | | E(DIHE)=3893.303 E(IMPR)=126.104 E(VDW )=2976.883 E(ELEC)=-41700.806 | | E(HARM)=0.000 E(CDIH)=9.207 E(NCS )=0.000 E(NOE )=49.342 | | 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)=-32274.537 E(kin)=665.214 temperature=24.960 | | Etotal =-32939.751 grad(E)=7.655 E(BOND)=1214.348 E(ANGL)=487.170 | | E(DIHE)=3892.268 E(IMPR)=122.575 E(VDW )=3019.187 E(ELEC)=-41734.115 | | E(HARM)=0.000 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=50.408 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.665 E(kin)=9.164 temperature=0.344 | | Etotal =10.169 grad(E)=0.160 E(BOND)=12.266 E(ANGL)=6.553 | | E(DIHE)=1.644 E(IMPR)=2.962 E(VDW )=14.892 E(ELEC)=23.246 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=0.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32146.728 E(kin)=698.629 temperature=26.214 | | Etotal =-32845.357 grad(E)=8.000 E(BOND)=1224.931 E(ANGL)=499.942 | | E(DIHE)=3894.021 E(IMPR)=126.535 E(VDW )=2964.240 E(ELEC)=-41613.059 | | E(HARM)=0.000 E(CDIH)=8.579 E(NCS )=0.000 E(NOE )=49.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.806 E(kin)=49.110 temperature=1.843 | | Etotal =160.298 grad(E)=0.612 E(BOND)=23.282 E(ANGL)=27.106 | | E(DIHE)=3.356 E(IMPR)=5.409 E(VDW )=66.987 E(ELEC)=165.191 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=1.717 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1204868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32231.984 E(kin)=647.354 temperature=24.290 | | Etotal =-32879.338 grad(E)=7.987 E(BOND)=1245.283 E(ANGL)=512.123 | | E(DIHE)=3888.288 E(IMPR)=123.123 E(VDW )=2941.110 E(ELEC)=-41645.144 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=49.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32252.500 E(kin)=661.820 temperature=24.833 | | Etotal =-32914.319 grad(E)=7.719 E(BOND)=1215.595 E(ANGL)=491.128 | | E(DIHE)=3892.576 E(IMPR)=121.058 E(VDW )=2952.630 E(ELEC)=-41644.130 | | E(HARM)=0.000 E(CDIH)=8.216 E(NCS )=0.000 E(NOE )=48.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.937 E(kin)=6.199 temperature=0.233 | | Etotal =13.019 grad(E)=0.094 E(BOND)=11.553 E(ANGL)=8.695 | | E(DIHE)=2.103 E(IMPR)=2.107 E(VDW )=14.706 E(ELEC)=24.946 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=0.864 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32173.171 E(kin)=689.426 temperature=25.868 | | Etotal =-32862.597 grad(E)=7.930 E(BOND)=1222.597 E(ANGL)=497.738 | | E(DIHE)=3893.660 E(IMPR)=125.166 E(VDW )=2961.337 E(ELEC)=-41620.827 | | E(HARM)=0.000 E(CDIH)=8.489 E(NCS )=0.000 E(NOE )=49.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.252 E(kin)=45.524 temperature=1.708 | | Etotal =142.146 grad(E)=0.546 E(BOND)=21.360 E(ANGL)=24.177 | | E(DIHE)=3.154 E(IMPR)=5.355 E(VDW )=58.693 E(ELEC)=144.231 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=1.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.33908 -7.53437 -12.36256 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= 26823 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-32879.338 grad(E)=7.987 E(BOND)=1245.283 E(ANGL)=512.123 | | E(DIHE)=3888.288 E(IMPR)=123.123 E(VDW )=2941.110 E(ELEC)=-41645.144 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=49.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-32887.247 grad(E)=7.831 E(BOND)=1241.246 E(ANGL)=508.547 | | E(DIHE)=3888.312 E(IMPR)=122.511 E(VDW )=2940.997 E(ELEC)=-41644.723 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=49.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-32951.390 grad(E)=6.474 E(BOND)=1207.705 E(ANGL)=479.706 | | E(DIHE)=3888.555 E(IMPR)=117.797 E(VDW )=2940.033 E(ELEC)=-41640.933 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=49.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-33083.266 grad(E)=4.129 E(BOND)=1118.612 E(ANGL)=424.651 | | E(DIHE)=3890.278 E(IMPR)=114.412 E(VDW )=2936.823 E(ELEC)=-41623.625 | | E(HARM)=0.000 E(CDIH)=6.650 E(NCS )=0.000 E(NOE )=48.934 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-33128.309 grad(E)=5.157 E(BOND)=1081.057 E(ANGL)=412.504 | | E(DIHE)=3889.102 E(IMPR)=122.064 E(VDW )=2934.530 E(ELEC)=-41623.009 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=48.792 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-33129.702 grad(E)=4.354 E(BOND)=1084.773 E(ANGL)=413.808 | | E(DIHE)=3889.256 E(IMPR)=115.285 E(VDW )=2934.830 E(ELEC)=-41623.100 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=48.812 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-33177.874 grad(E)=2.511 E(BOND)=1067.885 E(ANGL)=402.940 | | E(DIHE)=3887.844 E(IMPR)=104.670 E(VDW )=2931.830 E(ELEC)=-41628.633 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=48.687 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-33177.940 grad(E)=2.602 E(BOND)=1067.952 E(ANGL)=402.834 | | E(DIHE)=3887.796 E(IMPR)=104.992 E(VDW )=2931.731 E(ELEC)=-41628.847 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=48.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-33196.985 grad(E)=2.392 E(BOND)=1063.398 E(ANGL)=399.073 | | E(DIHE)=3888.417 E(IMPR)=101.982 E(VDW )=2929.020 E(ELEC)=-41634.548 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=48.650 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-33197.198 grad(E)=2.655 E(BOND)=1063.197 E(ANGL)=398.856 | | E(DIHE)=3888.503 E(IMPR)=103.060 E(VDW )=2928.715 E(ELEC)=-41635.219 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=48.647 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-33219.429 grad(E)=2.409 E(BOND)=1058.732 E(ANGL)=393.983 | | E(DIHE)=3888.924 E(IMPR)=101.398 E(VDW )=2924.422 E(ELEC)=-41642.688 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=48.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-33219.970 grad(E)=2.806 E(BOND)=1058.819 E(ANGL)=393.567 | | E(DIHE)=3889.017 E(IMPR)=103.154 E(VDW )=2923.684 E(ELEC)=-41644.048 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=48.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-33245.139 grad(E)=2.438 E(BOND)=1057.172 E(ANGL)=387.819 | | E(DIHE)=3889.027 E(IMPR)=100.201 E(VDW )=2917.905 E(ELEC)=-41652.867 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=48.541 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-33245.423 grad(E)=2.705 E(BOND)=1057.637 E(ANGL)=387.550 | | E(DIHE)=3889.046 E(IMPR)=101.384 E(VDW )=2917.280 E(ELEC)=-41653.904 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=48.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-33259.003 grad(E)=3.806 E(BOND)=1058.931 E(ANGL)=383.969 | | E(DIHE)=3889.153 E(IMPR)=107.913 E(VDW )=2911.394 E(ELEC)=-41665.745 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=48.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-33262.010 grad(E)=2.545 E(BOND)=1057.366 E(ANGL)=384.314 | | E(DIHE)=3889.099 E(IMPR)=100.997 E(VDW )=2913.030 E(ELEC)=-41662.222 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=48.430 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-33283.070 grad(E)=1.792 E(BOND)=1057.418 E(ANGL)=381.098 | | E(DIHE)=3888.993 E(IMPR)=97.615 E(VDW )=2909.420 E(ELEC)=-41672.952 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=48.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-33287.981 grad(E)=2.493 E(BOND)=1060.901 E(ANGL)=380.559 | | E(DIHE)=3888.997 E(IMPR)=100.363 E(VDW )=2907.014 E(ELEC)=-41681.162 | | E(HARM)=0.000 E(CDIH)=7.173 E(NCS )=0.000 E(NOE )=48.174 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-33317.920 grad(E)=1.979 E(BOND)=1063.175 E(ANGL)=378.085 | | E(DIHE)=3889.326 E(IMPR)=98.563 E(VDW )=2903.255 E(ELEC)=-41705.533 | | E(HARM)=0.000 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=47.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-33319.182 grad(E)=2.397 E(BOND)=1065.548 E(ANGL)=378.948 | | E(DIHE)=3889.445 E(IMPR)=100.695 E(VDW )=2902.595 E(ELEC)=-41711.641 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=47.948 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-33335.530 grad(E)=3.755 E(BOND)=1070.645 E(ANGL)=379.468 | | E(DIHE)=3890.019 E(IMPR)=107.518 E(VDW )=2900.416 E(ELEC)=-41738.424 | | E(HARM)=0.000 E(CDIH)=6.817 E(NCS )=0.000 E(NOE )=48.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-33339.303 grad(E)=2.519 E(BOND)=1066.665 E(ANGL)=378.276 | | E(DIHE)=3889.812 E(IMPR)=100.609 E(VDW )=2900.782 E(ELEC)=-41730.359 | | E(HARM)=0.000 E(CDIH)=6.929 E(NCS )=0.000 E(NOE )=47.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-33349.653 grad(E)=2.863 E(BOND)=1072.203 E(ANGL)=377.450 | | E(DIHE)=3889.656 E(IMPR)=101.824 E(VDW )=2899.116 E(ELEC)=-41744.814 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=48.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-33352.847 grad(E)=1.743 E(BOND)=1068.816 E(ANGL)=376.969 | | E(DIHE)=3889.688 E(IMPR)=97.408 E(VDW )=2899.497 E(ELEC)=-41740.104 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=48.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-33361.305 grad(E)=1.382 E(BOND)=1067.459 E(ANGL)=374.884 | | E(DIHE)=3889.274 E(IMPR)=96.032 E(VDW )=2898.681 E(ELEC)=-41742.664 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=48.035 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-33362.168 grad(E)=1.835 E(BOND)=1067.522 E(ANGL)=374.380 | | E(DIHE)=3889.108 E(IMPR)=97.121 E(VDW )=2898.380 E(ELEC)=-41743.779 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=48.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-33371.471 grad(E)=1.887 E(BOND)=1065.630 E(ANGL)=372.466 | | E(DIHE)=3888.745 E(IMPR)=96.800 E(VDW )=2897.439 E(ELEC)=-41747.841 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=47.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-33371.471 grad(E)=1.883 E(BOND)=1065.630 E(ANGL)=372.467 | | E(DIHE)=3888.746 E(IMPR)=96.789 E(VDW )=2897.441 E(ELEC)=-41747.834 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=47.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-33384.324 grad(E)=1.422 E(BOND)=1062.751 E(ANGL)=371.379 | | E(DIHE)=3888.655 E(IMPR)=95.015 E(VDW )=2896.898 E(ELEC)=-41754.212 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=47.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-33386.512 grad(E)=1.984 E(BOND)=1062.469 E(ANGL)=371.825 | | E(DIHE)=3888.651 E(IMPR)=96.735 E(VDW )=2896.779 E(ELEC)=-41758.130 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=47.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-33393.880 grad(E)=3.027 E(BOND)=1061.350 E(ANGL)=373.486 | | E(DIHE)=3888.091 E(IMPR)=101.929 E(VDW )=2897.528 E(ELEC)=-41771.123 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=47.877 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-33396.472 grad(E)=1.890 E(BOND)=1060.797 E(ANGL)=372.367 | | E(DIHE)=3888.262 E(IMPR)=96.762 E(VDW )=2897.142 E(ELEC)=-41766.743 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=47.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-33406.053 grad(E)=1.287 E(BOND)=1059.747 E(ANGL)=372.627 | | E(DIHE)=3887.466 E(IMPR)=96.020 E(VDW )=2897.911 E(ELEC)=-41774.641 | | E(HARM)=0.000 E(CDIH)=6.927 E(NCS )=0.000 E(NOE )=47.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-33406.088 grad(E)=1.365 E(BOND)=1059.839 E(ANGL)=372.727 | | E(DIHE)=3887.419 E(IMPR)=96.288 E(VDW )=2897.976 E(ELEC)=-41775.149 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=47.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-33413.319 grad(E)=0.972 E(BOND)=1058.090 E(ANGL)=371.751 | | E(DIHE)=3887.035 E(IMPR)=94.776 E(VDW )=2898.623 E(ELEC)=-41778.446 | | E(HARM)=0.000 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=47.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-33415.065 grad(E)=1.364 E(BOND)=1057.934 E(ANGL)=371.745 | | E(DIHE)=3886.779 E(IMPR)=95.351 E(VDW )=2899.238 E(ELEC)=-41781.033 | | E(HARM)=0.000 E(CDIH)=7.078 E(NCS )=0.000 E(NOE )=47.843 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-33424.170 grad(E)=1.964 E(BOND)=1057.238 E(ANGL)=370.411 | | E(DIHE)=3886.887 E(IMPR)=96.365 E(VDW )=2901.538 E(ELEC)=-41791.319 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=47.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-33424.172 grad(E)=1.995 E(BOND)=1057.261 E(ANGL)=370.413 | | E(DIHE)=3886.890 E(IMPR)=96.461 E(VDW )=2901.578 E(ELEC)=-41791.482 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=47.714 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-33432.462 grad(E)=1.642 E(BOND)=1059.949 E(ANGL)=370.738 | | E(DIHE)=3886.986 E(IMPR)=95.308 E(VDW )=2904.719 E(ELEC)=-41804.758 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=47.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-33432.530 grad(E)=1.497 E(BOND)=1059.578 E(ANGL)=370.612 | | E(DIHE)=3886.975 E(IMPR)=94.933 E(VDW )=2904.439 E(ELEC)=-41803.668 | | E(HARM)=0.000 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=47.610 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-33439.271 grad(E)=1.167 E(BOND)=1060.750 E(ANGL)=370.339 | | E(DIHE)=3886.802 E(IMPR)=94.571 E(VDW )=2906.191 E(ELEC)=-41812.586 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=47.573 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-33440.826 grad(E)=1.710 E(BOND)=1062.529 E(ANGL)=370.660 | | E(DIHE)=3886.691 E(IMPR)=96.290 E(VDW )=2907.637 E(ELEC)=-41819.368 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=47.551 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-33447.902 grad(E)=1.598 E(BOND)=1066.451 E(ANGL)=371.259 | | E(DIHE)=3886.794 E(IMPR)=95.793 E(VDW )=2911.209 E(ELEC)=-41834.271 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=47.513 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-33448.058 grad(E)=1.377 E(BOND)=1065.711 E(ANGL)=371.047 | | E(DIHE)=3886.775 E(IMPR)=95.216 E(VDW )=2910.722 E(ELEC)=-41832.370 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=47.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-33454.446 grad(E)=1.055 E(BOND)=1064.835 E(ANGL)=369.469 | | E(DIHE)=3887.051 E(IMPR)=94.551 E(VDW )=2912.891 E(ELEC)=-41837.936 | | E(HARM)=0.000 E(CDIH)=7.211 E(NCS )=0.000 E(NOE )=47.481 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-33455.406 grad(E)=1.456 E(BOND)=1065.048 E(ANGL)=369.037 | | E(DIHE)=3887.234 E(IMPR)=95.508 E(VDW )=2914.200 E(ELEC)=-41841.067 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=47.465 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-33459.950 grad(E)=1.928 E(BOND)=1065.149 E(ANGL)=367.430 | | E(DIHE)=3887.324 E(IMPR)=96.941 E(VDW )=2918.195 E(ELEC)=-41849.517 | | E(HARM)=0.000 E(CDIH)=7.094 E(NCS )=0.000 E(NOE )=47.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-33460.724 grad(E)=1.337 E(BOND)=1064.725 E(ANGL)=367.640 | | E(DIHE)=3887.290 E(IMPR)=95.220 E(VDW )=2917.044 E(ELEC)=-41847.195 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=47.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-33466.264 grad(E)=0.952 E(BOND)=1065.000 E(ANGL)=366.960 | | E(DIHE)=3887.227 E(IMPR)=94.382 E(VDW )=2919.575 E(ELEC)=-41854.050 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=47.426 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-33466.594 grad(E)=1.177 E(BOND)=1065.428 E(ANGL)=366.960 | | E(DIHE)=3887.216 E(IMPR)=94.895 E(VDW )=2920.399 E(ELEC)=-41856.173 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=47.423 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-33472.297 grad(E)=0.971 E(BOND)=1065.850 E(ANGL)=367.105 | | E(DIHE)=3886.782 E(IMPR)=94.221 E(VDW )=2922.961 E(ELEC)=-41864.066 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=47.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-33472.682 grad(E)=1.235 E(BOND)=1066.405 E(ANGL)=367.434 | | E(DIHE)=3886.647 E(IMPR)=94.760 E(VDW )=2923.867 E(ELEC)=-41866.710 | | E(HARM)=0.000 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=47.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-33477.947 grad(E)=1.627 E(BOND)=1064.709 E(ANGL)=367.106 | | E(DIHE)=3886.370 E(IMPR)=95.605 E(VDW )=2927.589 E(ELEC)=-41874.121 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=47.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-33478.045 grad(E)=1.426 E(BOND)=1064.764 E(ANGL)=367.043 | | E(DIHE)=3886.399 E(IMPR)=95.061 E(VDW )=2927.126 E(ELEC)=-41873.243 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=47.291 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-33483.104 grad(E)=1.254 E(BOND)=1062.269 E(ANGL)=366.091 | | E(DIHE)=3886.444 E(IMPR)=94.446 E(VDW )=2930.549 E(ELEC)=-41877.546 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=47.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-33483.120 grad(E)=1.184 E(BOND)=1062.338 E(ANGL)=366.099 | | E(DIHE)=3886.440 E(IMPR)=94.312 E(VDW )=2930.357 E(ELEC)=-41877.317 | | E(HARM)=0.000 E(CDIH)=7.431 E(NCS )=0.000 E(NOE )=47.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-33486.671 grad(E)=1.105 E(BOND)=1060.369 E(ANGL)=364.827 | | E(DIHE)=3886.646 E(IMPR)=94.209 E(VDW )=2932.521 E(ELEC)=-41879.850 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=47.174 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-33486.672 grad(E)=1.121 E(BOND)=1060.351 E(ANGL)=364.815 | | E(DIHE)=3886.649 E(IMPR)=94.239 E(VDW )=2932.552 E(ELEC)=-41879.885 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=47.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-33490.402 grad(E)=0.792 E(BOND)=1059.850 E(ANGL)=364.143 | | E(DIHE)=3886.807 E(IMPR)=93.675 E(VDW )=2934.570 E(ELEC)=-41884.066 | | E(HARM)=0.000 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=47.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-33490.519 grad(E)=0.930 E(BOND)=1059.925 E(ANGL)=364.117 | | E(DIHE)=3886.843 E(IMPR)=93.905 E(VDW )=2935.013 E(ELEC)=-41884.951 | | E(HARM)=0.000 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=47.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-33494.009 grad(E)=0.785 E(BOND)=1061.020 E(ANGL)=364.407 | | E(DIHE)=3886.919 E(IMPR)=93.525 E(VDW )=2936.897 E(ELEC)=-41891.248 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=47.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-33494.397 grad(E)=1.065 E(BOND)=1061.845 E(ANGL)=364.754 | | E(DIHE)=3886.966 E(IMPR)=93.983 E(VDW )=2937.800 E(ELEC)=-41894.156 | | E(HARM)=0.000 E(CDIH)=7.361 E(NCS )=0.000 E(NOE )=47.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-33497.638 grad(E)=1.332 E(BOND)=1064.321 E(ANGL)=365.239 | | E(DIHE)=3886.950 E(IMPR)=94.353 E(VDW )=2940.652 E(ELEC)=-41903.335 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=46.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-33497.728 grad(E)=1.134 E(BOND)=1063.872 E(ANGL)=365.102 | | E(DIHE)=3886.950 E(IMPR)=93.941 E(VDW )=2940.236 E(ELEC)=-41902.041 | | E(HARM)=0.000 E(CDIH)=7.240 E(NCS )=0.000 E(NOE )=46.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-33501.859 grad(E)=0.821 E(BOND)=1065.051 E(ANGL)=364.310 | | E(DIHE)=3886.948 E(IMPR)=93.568 E(VDW )=2942.662 E(ELEC)=-41908.526 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=46.903 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-33502.112 grad(E)=1.020 E(BOND)=1065.680 E(ANGL)=364.239 | | E(DIHE)=3886.957 E(IMPR)=94.016 E(VDW )=2943.465 E(ELEC)=-41910.577 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=46.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-33505.785 grad(E)=0.988 E(BOND)=1066.056 E(ANGL)=362.878 | | E(DIHE)=3886.767 E(IMPR)=94.281 E(VDW )=2946.212 E(ELEC)=-41916.209 | | E(HARM)=0.000 E(CDIH)=7.365 E(NCS )=0.000 E(NOE )=46.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-33505.790 grad(E)=1.025 E(BOND)=1066.103 E(ANGL)=362.849 | | E(DIHE)=3886.761 E(IMPR)=94.364 E(VDW )=2946.321 E(ELEC)=-41916.425 | | E(HARM)=0.000 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=46.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-33508.549 grad(E)=1.188 E(BOND)=1066.918 E(ANGL)=362.476 | | E(DIHE)=3886.506 E(IMPR)=94.794 E(VDW )=2949.369 E(ELEC)=-41922.894 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=46.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-33508.732 grad(E)=0.928 E(BOND)=1066.602 E(ANGL)=362.460 | | E(DIHE)=3886.553 E(IMPR)=94.244 E(VDW )=2948.741 E(ELEC)=-41921.603 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=46.875 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-33512.005 grad(E)=0.693 E(BOND)=1067.092 E(ANGL)=362.986 | | E(DIHE)=3886.457 E(IMPR)=93.760 E(VDW )=2951.025 E(ELEC)=-41927.524 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=46.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-33512.479 grad(E)=0.944 E(BOND)=1067.763 E(ANGL)=363.536 | | E(DIHE)=3886.418 E(IMPR)=94.085 E(VDW )=2952.331 E(ELEC)=-41930.786 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=46.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-33514.229 grad(E)=1.733 E(BOND)=1068.110 E(ANGL)=364.473 | | E(DIHE)=3886.158 E(IMPR)=95.967 E(VDW )=2956.347 E(ELEC)=-41939.612 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=46.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-33514.924 grad(E)=1.082 E(BOND)=1067.777 E(ANGL)=364.006 | | E(DIHE)=3886.243 E(IMPR)=94.407 E(VDW )=2954.920 E(ELEC)=-41936.546 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=46.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-33517.872 grad(E)=0.690 E(BOND)=1067.102 E(ANGL)=364.072 | | E(DIHE)=3886.052 E(IMPR)=93.849 E(VDW )=2957.723 E(ELEC)=-41941.119 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=47.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-33518.003 grad(E)=0.822 E(BOND)=1067.095 E(ANGL)=364.193 | | E(DIHE)=3886.006 E(IMPR)=94.037 E(VDW )=2958.471 E(ELEC)=-41942.305 | | E(HARM)=0.000 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=47.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-33520.550 grad(E)=0.649 E(BOND)=1065.372 E(ANGL)=363.693 | | E(DIHE)=3885.949 E(IMPR)=93.470 E(VDW )=2960.737 E(ELEC)=-41944.242 | | E(HARM)=0.000 E(CDIH)=7.419 E(NCS )=0.000 E(NOE )=47.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-33521.147 grad(E)=0.960 E(BOND)=1064.401 E(ANGL)=363.552 | | E(DIHE)=3885.915 E(IMPR)=93.732 E(VDW )=2962.531 E(ELEC)=-41945.732 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=47.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-33523.232 grad(E)=1.196 E(BOND)=1062.979 E(ANGL)=363.643 | | E(DIHE)=3885.573 E(IMPR)=94.273 E(VDW )=2966.734 E(ELEC)=-41950.778 | | E(HARM)=0.000 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=47.112 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-33523.499 grad(E)=0.862 E(BOND)=1063.192 E(ANGL)=363.520 | | E(DIHE)=3885.655 E(IMPR)=93.618 E(VDW )=2965.656 E(ELEC)=-41949.509 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=47.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-33525.938 grad(E)=0.637 E(BOND)=1063.138 E(ANGL)=363.694 | | E(DIHE)=3885.574 E(IMPR)=93.313 E(VDW )=2968.210 E(ELEC)=-41954.257 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=47.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-33526.151 grad(E)=0.821 E(BOND)=1063.312 E(ANGL)=363.890 | | E(DIHE)=3885.547 E(IMPR)=93.586 E(VDW )=2969.239 E(ELEC)=-41956.130 | | E(HARM)=0.000 E(CDIH)=7.273 E(NCS )=0.000 E(NOE )=47.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-33528.319 grad(E)=0.945 E(BOND)=1064.595 E(ANGL)=364.380 | | E(DIHE)=3885.493 E(IMPR)=93.756 E(VDW )=2972.562 E(ELEC)=-41963.725 | | E(HARM)=0.000 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=47.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-33528.339 grad(E)=0.859 E(BOND)=1064.440 E(ANGL)=364.305 | | E(DIHE)=3885.496 E(IMPR)=93.612 E(VDW )=2972.264 E(ELEC)=-41963.056 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=47.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-33530.531 grad(E)=0.824 E(BOND)=1065.388 E(ANGL)=364.176 | | E(DIHE)=3885.491 E(IMPR)=93.524 E(VDW )=2975.417 E(ELEC)=-41969.311 | | E(HARM)=0.000 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=47.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-33530.531 grad(E)=0.826 E(BOND)=1065.391 E(ANGL)=364.177 | | E(DIHE)=3885.491 E(IMPR)=93.527 E(VDW )=2975.423 E(ELEC)=-41969.323 | | E(HARM)=0.000 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=47.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-33533.072 grad(E)=0.681 E(BOND)=1065.684 E(ANGL)=363.391 | | E(DIHE)=3885.522 E(IMPR)=93.002 E(VDW )=2978.445 E(ELEC)=-41973.959 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=47.414 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-33533.247 grad(E)=0.869 E(BOND)=1065.965 E(ANGL)=363.244 | | E(DIHE)=3885.538 E(IMPR)=93.176 E(VDW )=2979.493 E(ELEC)=-41975.532 | | E(HARM)=0.000 E(CDIH)=7.415 E(NCS )=0.000 E(NOE )=47.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-33534.690 grad(E)=1.414 E(BOND)=1067.176 E(ANGL)=362.586 | | E(DIHE)=3885.531 E(IMPR)=94.076 E(VDW )=2983.752 E(ELEC)=-41982.761 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=47.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-33535.096 grad(E)=0.922 E(BOND)=1066.651 E(ANGL)=362.710 | | E(DIHE)=3885.530 E(IMPR)=93.177 E(VDW )=2982.376 E(ELEC)=-41980.458 | | E(HARM)=0.000 E(CDIH)=7.373 E(NCS )=0.000 E(NOE )=47.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-33537.447 grad(E)=0.565 E(BOND)=1067.855 E(ANGL)=362.540 | | E(DIHE)=3885.528 E(IMPR)=92.718 E(VDW )=2985.264 E(ELEC)=-41986.349 | | E(HARM)=0.000 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=47.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-33537.633 grad(E)=0.695 E(BOND)=1068.499 E(ANGL)=362.593 | | E(DIHE)=3885.531 E(IMPR)=92.888 E(VDW )=2986.359 E(ELEC)=-41988.536 | | E(HARM)=0.000 E(CDIH)=7.381 E(NCS )=0.000 E(NOE )=47.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-33539.708 grad(E)=0.524 E(BOND)=1069.391 E(ANGL)=362.830 | | E(DIHE)=3885.450 E(IMPR)=92.713 E(VDW )=2988.631 E(ELEC)=-41993.772 | | E(HARM)=0.000 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=47.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-33540.208 grad(E)=0.760 E(BOND)=1070.478 E(ANGL)=363.261 | | E(DIHE)=3885.396 E(IMPR)=93.012 E(VDW )=2990.459 E(ELEC)=-41997.894 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=47.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-33541.458 grad(E)=1.288 E(BOND)=1070.406 E(ANGL)=363.178 | | E(DIHE)=3885.143 E(IMPR)=94.041 E(VDW )=2994.879 E(ELEC)=-42004.273 | | E(HARM)=0.000 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=47.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-33541.908 grad(E)=0.810 E(BOND)=1070.276 E(ANGL)=363.111 | | E(DIHE)=3885.224 E(IMPR)=93.096 E(VDW )=2993.359 E(ELEC)=-42002.111 | | E(HARM)=0.000 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=47.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-33544.003 grad(E)=0.612 E(BOND)=1068.995 E(ANGL)=362.545 | | E(DIHE)=3885.097 E(IMPR)=92.811 E(VDW )=2996.283 E(ELEC)=-42004.960 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=47.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-33544.122 grad(E)=0.757 E(BOND)=1068.748 E(ANGL)=362.468 | | E(DIHE)=3885.063 E(IMPR)=92.978 E(VDW )=2997.180 E(ELEC)=-42005.817 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=47.880 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-33546.041 grad(E)=0.863 E(BOND)=1067.598 E(ANGL)=362.260 | | E(DIHE)=3885.087 E(IMPR)=92.929 E(VDW )=3000.583 E(ELEC)=-42009.859 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=47.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-33546.042 grad(E)=0.857 E(BOND)=1067.604 E(ANGL)=362.260 | | E(DIHE)=3885.087 E(IMPR)=92.920 E(VDW )=3000.557 E(ELEC)=-42009.830 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=47.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-33548.005 grad(E)=0.726 E(BOND)=1067.270 E(ANGL)=362.610 | | E(DIHE)=3885.101 E(IMPR)=92.745 E(VDW )=3004.077 E(ELEC)=-42015.181 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=47.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-33548.006 grad(E)=0.743 E(BOND)=1067.272 E(ANGL)=362.625 | | E(DIHE)=3885.102 E(IMPR)=92.767 E(VDW )=3004.161 E(ELEC)=-42015.306 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=47.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-33549.802 grad(E)=0.622 E(BOND)=1067.507 E(ANGL)=363.155 | | E(DIHE)=3885.018 E(IMPR)=92.620 E(VDW )=3006.965 E(ELEC)=-42020.344 | | E(HARM)=0.000 E(CDIH)=7.361 E(NCS )=0.000 E(NOE )=47.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-33549.894 grad(E)=0.769 E(BOND)=1067.670 E(ANGL)=363.368 | | E(DIHE)=3884.999 E(IMPR)=92.814 E(VDW )=3007.767 E(ELEC)=-42021.764 | | E(HARM)=0.000 E(CDIH)=7.340 E(NCS )=0.000 E(NOE )=47.914 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-33551.152 grad(E)=1.013 E(BOND)=1067.811 E(ANGL)=363.578 | | E(DIHE)=3885.028 E(IMPR)=93.206 E(VDW )=3011.491 E(ELEC)=-42027.411 | | E(HARM)=0.000 E(CDIH)=7.263 E(NCS )=0.000 E(NOE )=47.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-33551.309 grad(E)=0.736 E(BOND)=1067.693 E(ANGL)=363.475 | | E(DIHE)=3885.019 E(IMPR)=92.785 E(VDW )=3010.552 E(ELEC)=-42026.003 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=47.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-33553.007 grad(E)=0.505 E(BOND)=1067.221 E(ANGL)=362.957 | | E(DIHE)=3885.016 E(IMPR)=92.624 E(VDW )=3013.094 E(ELEC)=-42029.057 | | E(HARM)=0.000 E(CDIH)=7.283 E(NCS )=0.000 E(NOE )=47.854 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-33553.189 grad(E)=0.654 E(BOND)=1067.168 E(ANGL)=362.830 | | E(DIHE)=3885.020 E(IMPR)=92.841 E(VDW )=3014.255 E(ELEC)=-42030.430 | | E(HARM)=0.000 E(CDIH)=7.288 E(NCS )=0.000 E(NOE )=47.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-33554.877 grad(E)=0.664 E(BOND)=1067.061 E(ANGL)=362.172 | | E(DIHE)=3884.841 E(IMPR)=93.200 E(VDW )=3017.076 E(ELEC)=-42034.305 | | E(HARM)=0.000 E(CDIH)=7.289 E(NCS )=0.000 E(NOE )=47.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-33554.910 grad(E)=0.764 E(BOND)=1067.102 E(ANGL)=362.104 | | E(DIHE)=3884.814 E(IMPR)=93.393 E(VDW )=3017.541 E(ELEC)=-42034.935 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=47.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-33556.706 grad(E)=0.631 E(BOND)=1068.292 E(ANGL)=362.058 | | E(DIHE)=3884.611 E(IMPR)=93.230 E(VDW )=3020.763 E(ELEC)=-42040.691 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=47.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-33556.710 grad(E)=0.659 E(BOND)=1068.365 E(ANGL)=362.068 | | E(DIHE)=3884.602 E(IMPR)=93.266 E(VDW )=3020.909 E(ELEC)=-42040.950 | | E(HARM)=0.000 E(CDIH)=7.308 E(NCS )=0.000 E(NOE )=47.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-33558.481 grad(E)=0.550 E(BOND)=1069.955 E(ANGL)=362.408 | | E(DIHE)=3884.424 E(IMPR)=93.238 E(VDW )=3023.380 E(ELEC)=-42046.909 | | E(HARM)=0.000 E(CDIH)=7.334 E(NCS )=0.000 E(NOE )=47.690 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-33558.694 grad(E)=0.752 E(BOND)=1070.926 E(ANGL)=362.706 | | E(DIHE)=3884.344 E(IMPR)=93.510 E(VDW )=3024.601 E(ELEC)=-42049.809 | | E(HARM)=0.000 E(CDIH)=7.353 E(NCS )=0.000 E(NOE )=47.676 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-33559.507 grad(E)=1.188 E(BOND)=1072.977 E(ANGL)=362.978 | | E(DIHE)=3884.204 E(IMPR)=94.533 E(VDW )=3028.132 E(ELEC)=-42057.385 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=47.646 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-33559.942 grad(E)=0.694 E(BOND)=1072.107 E(ANGL)=362.807 | | E(DIHE)=3884.252 E(IMPR)=93.620 E(VDW )=3026.810 E(ELEC)=-42054.579 | | E(HARM)=0.000 E(CDIH)=7.385 E(NCS )=0.000 E(NOE )=47.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-33561.469 grad(E)=0.489 E(BOND)=1072.003 E(ANGL)=362.308 | | E(DIHE)=3884.251 E(IMPR)=93.612 E(VDW )=3028.588 E(ELEC)=-42057.258 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=47.644 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-33561.833 grad(E)=0.680 E(BOND)=1072.171 E(ANGL)=362.076 | | E(DIHE)=3884.258 E(IMPR)=93.984 E(VDW )=3029.999 E(ELEC)=-42059.341 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=47.637 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-33562.889 grad(E)=1.082 E(BOND)=1071.349 E(ANGL)=361.692 | | E(DIHE)=3884.258 E(IMPR)=94.752 E(VDW )=3033.046 E(ELEC)=-42062.974 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=47.629 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-33563.114 grad(E)=0.735 E(BOND)=1071.498 E(ANGL)=361.750 | | E(DIHE)=3884.255 E(IMPR)=94.156 E(VDW )=3032.137 E(ELEC)=-42061.905 | | E(HARM)=0.000 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=47.631 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-33564.616 grad(E)=0.569 E(BOND)=1070.848 E(ANGL)=361.809 | | E(DIHE)=3884.268 E(IMPR)=94.052 E(VDW )=3034.305 E(ELEC)=-42064.893 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=47.627 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-33564.662 grad(E)=0.670 E(BOND)=1070.776 E(ANGL)=361.856 | | E(DIHE)=3884.272 E(IMPR)=94.186 E(VDW )=3034.761 E(ELEC)=-42065.510 | | E(HARM)=0.000 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=47.627 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-33566.243 grad(E)=0.572 E(BOND)=1070.654 E(ANGL)=362.359 | | E(DIHE)=3884.269 E(IMPR)=93.996 E(VDW )=3036.944 E(ELEC)=-42069.505 | | E(HARM)=0.000 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=47.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-33566.332 grad(E)=0.715 E(BOND)=1070.706 E(ANGL)=362.573 | | E(DIHE)=3884.271 E(IMPR)=94.155 E(VDW )=3037.608 E(ELEC)=-42070.700 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=47.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-33567.781 grad(E)=0.763 E(BOND)=1070.647 E(ANGL)=363.137 | | E(DIHE)=3884.160 E(IMPR)=94.432 E(VDW )=3040.421 E(ELEC)=-42075.654 | | E(HARM)=0.000 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=47.594 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-33567.807 grad(E)=0.668 E(BOND)=1070.618 E(ANGL)=363.046 | | E(DIHE)=3884.172 E(IMPR)=94.273 E(VDW )=3040.087 E(ELEC)=-42075.074 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=47.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-33569.467 grad(E)=0.458 E(BOND)=1069.960 E(ANGL)=362.932 | | E(DIHE)=3884.274 E(IMPR)=93.953 E(VDW )=3042.230 E(ELEC)=-42077.839 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=47.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-33569.623 grad(E)=0.586 E(BOND)=1069.851 E(ANGL)=362.986 | | E(DIHE)=3884.322 E(IMPR)=94.058 E(VDW )=3043.132 E(ELEC)=-42078.978 | | E(HARM)=0.000 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=47.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-33571.148 grad(E)=0.609 E(BOND)=1068.939 E(ANGL)=362.518 | | E(DIHE)=3884.227 E(IMPR)=93.842 E(VDW )=3045.652 E(ELEC)=-42081.330 | | E(HARM)=0.000 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=47.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-33571.161 grad(E)=0.667 E(BOND)=1068.883 E(ANGL)=362.496 | | E(DIHE)=3884.218 E(IMPR)=93.893 E(VDW )=3045.910 E(ELEC)=-42081.566 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=47.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-33572.000 grad(E)=0.991 E(BOND)=1069.313 E(ANGL)=362.376 | | E(DIHE)=3884.113 E(IMPR)=94.158 E(VDW )=3048.753 E(ELEC)=-42085.730 | | E(HARM)=0.000 E(CDIH)=7.452 E(NCS )=0.000 E(NOE )=47.566 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-33572.218 grad(E)=0.649 E(BOND)=1069.099 E(ANGL)=362.362 | | E(DIHE)=3884.144 E(IMPR)=93.740 E(VDW )=3047.858 E(ELEC)=-42084.433 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=47.571 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-33573.518 grad(E)=0.473 E(BOND)=1070.167 E(ANGL)=362.423 | | E(DIHE)=3884.106 E(IMPR)=93.568 E(VDW )=3049.740 E(ELEC)=-42088.516 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=47.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-33573.650 grad(E)=0.616 E(BOND)=1070.742 E(ANGL)=362.524 | | E(DIHE)=3884.092 E(IMPR)=93.728 E(VDW )=3050.571 E(ELEC)=-42090.298 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=47.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-33574.820 grad(E)=0.773 E(BOND)=1072.153 E(ANGL)=362.541 | | E(DIHE)=3884.145 E(IMPR)=93.931 E(VDW )=3053.156 E(ELEC)=-42095.701 | | E(HARM)=0.000 E(CDIH)=7.414 E(NCS )=0.000 E(NOE )=47.542 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-33574.831 grad(E)=0.702 E(BOND)=1072.005 E(ANGL)=362.525 | | E(DIHE)=3884.139 E(IMPR)=93.838 E(VDW )=3052.924 E(ELEC)=-42095.222 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=47.542 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-33576.161 grad(E)=0.532 E(BOND)=1072.715 E(ANGL)=362.271 | | E(DIHE)=3884.206 E(IMPR)=93.685 E(VDW )=3055.349 E(ELEC)=-42099.346 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=47.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-33576.183 grad(E)=0.599 E(BOND)=1072.857 E(ANGL)=362.259 | | E(DIHE)=3884.217 E(IMPR)=93.762 E(VDW )=3055.702 E(ELEC)=-42099.939 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=47.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-33577.408 grad(E)=0.499 E(BOND)=1072.647 E(ANGL)=361.831 | | E(DIHE)=3884.029 E(IMPR)=93.829 E(VDW )=3057.708 E(ELEC)=-42102.467 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=47.565 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-33577.488 grad(E)=0.632 E(BOND)=1072.655 E(ANGL)=361.741 | | E(DIHE)=3883.970 E(IMPR)=94.032 E(VDW )=3058.376 E(ELEC)=-42103.298 | | E(HARM)=0.000 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=47.569 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-33578.662 grad(E)=0.674 E(BOND)=1072.350 E(ANGL)=361.455 | | E(DIHE)=3883.722 E(IMPR)=94.189 E(VDW )=3061.037 E(ELEC)=-42106.486 | | E(HARM)=0.000 E(CDIH)=7.480 E(NCS )=0.000 E(NOE )=47.590 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-33578.674 grad(E)=0.610 E(BOND)=1072.352 E(ANGL)=361.466 | | E(DIHE)=3883.744 E(IMPR)=94.102 E(VDW )=3060.792 E(ELEC)=-42106.197 | | E(HARM)=0.000 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=47.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-33579.997 grad(E)=0.452 E(BOND)=1072.543 E(ANGL)=361.753 | | E(DIHE)=3883.666 E(IMPR)=94.004 E(VDW )=3062.924 E(ELEC)=-42109.924 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=47.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-33580.058 grad(E)=0.547 E(BOND)=1072.668 E(ANGL)=361.882 | | E(DIHE)=3883.648 E(IMPR)=94.126 E(VDW )=3063.495 E(ELEC)=-42110.909 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=47.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-33581.409 grad(E)=0.488 E(BOND)=1072.576 E(ANGL)=362.376 | | E(DIHE)=3883.670 E(IMPR)=94.003 E(VDW )=3065.598 E(ELEC)=-42114.691 | | E(HARM)=0.000 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=47.653 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-33581.471 grad(E)=0.600 E(BOND)=1072.644 E(ANGL)=362.562 | | E(DIHE)=3883.679 E(IMPR)=94.105 E(VDW )=3066.160 E(ELEC)=-42115.687 | | E(HARM)=0.000 E(CDIH)=7.404 E(NCS )=0.000 E(NOE )=47.662 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-33582.098 grad(E)=1.025 E(BOND)=1071.798 E(ANGL)=362.417 | | E(DIHE)=3883.690 E(IMPR)=94.543 E(VDW )=3068.734 E(ELEC)=-42118.460 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=47.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-33582.379 grad(E)=0.623 E(BOND)=1072.022 E(ANGL)=362.417 | | E(DIHE)=3883.684 E(IMPR)=94.027 E(VDW )=3067.808 E(ELEC)=-42117.473 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=47.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-33583.548 grad(E)=0.452 E(BOND)=1071.134 E(ANGL)=361.805 | | E(DIHE)=3883.648 E(IMPR)=93.831 E(VDW )=3069.436 E(ELEC)=-42118.602 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=47.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-33583.654 grad(E)=0.582 E(BOND)=1070.874 E(ANGL)=361.628 | | E(DIHE)=3883.636 E(IMPR)=93.933 E(VDW )=3070.102 E(ELEC)=-42119.055 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=47.740 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-33584.522 grad(E)=0.746 E(BOND)=1070.525 E(ANGL)=361.086 | | E(DIHE)=3883.665 E(IMPR)=94.143 E(VDW )=3072.034 E(ELEC)=-42121.173 | | E(HARM)=0.000 E(CDIH)=7.456 E(NCS )=0.000 E(NOE )=47.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-33584.568 grad(E)=0.601 E(BOND)=1070.555 E(ANGL)=361.163 | | E(DIHE)=3883.659 E(IMPR)=93.963 E(VDW )=3071.678 E(ELEC)=-42120.788 | | E(HARM)=0.000 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=47.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-33585.714 grad(E)=0.438 E(BOND)=1070.901 E(ANGL)=361.007 | | E(DIHE)=3883.682 E(IMPR)=93.825 E(VDW )=3073.138 E(ELEC)=-42123.407 | | E(HARM)=0.000 E(CDIH)=7.427 E(NCS )=0.000 E(NOE )=47.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-33585.794 grad(E)=0.550 E(BOND)=1071.114 E(ANGL)=361.009 | | E(DIHE)=3883.692 E(IMPR)=93.928 E(VDW )=3073.645 E(ELEC)=-42124.300 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=47.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-33586.625 grad(E)=0.702 E(BOND)=1071.927 E(ANGL)=361.210 | | E(DIHE)=3883.684 E(IMPR)=94.196 E(VDW )=3075.153 E(ELEC)=-42127.906 | | E(HARM)=0.000 E(CDIH)=7.465 E(NCS )=0.000 E(NOE )=47.646 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-33586.656 grad(E)=0.585 E(BOND)=1071.769 E(ANGL)=361.160 | | E(DIHE)=3883.685 E(IMPR)=94.044 E(VDW )=3074.912 E(ELEC)=-42127.338 | | E(HARM)=0.000 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=47.655 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-33587.702 grad(E)=0.418 E(BOND)=1072.273 E(ANGL)=361.269 | | E(DIHE)=3883.690 E(IMPR)=93.941 E(VDW )=3076.123 E(ELEC)=-42130.115 | | E(HARM)=0.000 E(CDIH)=7.521 E(NCS )=0.000 E(NOE )=47.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-33587.753 grad(E)=0.508 E(BOND)=1072.477 E(ANGL)=361.341 | | E(DIHE)=3883.693 E(IMPR)=94.030 E(VDW )=3076.458 E(ELEC)=-42130.871 | | E(HARM)=0.000 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=47.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-33588.803 grad(E)=0.415 E(BOND)=1072.622 E(ANGL)=360.941 | | E(DIHE)=3883.606 E(IMPR)=94.163 E(VDW )=3077.456 E(ELEC)=-42132.616 | | E(HARM)=0.000 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=47.513 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-33588.890 grad(E)=0.539 E(BOND)=1072.761 E(ANGL)=360.844 | | E(DIHE)=3883.577 E(IMPR)=94.373 E(VDW )=3077.845 E(ELEC)=-42133.281 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=47.489 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-33589.786 grad(E)=0.686 E(BOND)=1073.304 E(ANGL)=360.391 | | E(DIHE)=3883.675 E(IMPR)=94.587 E(VDW )=3079.130 E(ELEC)=-42135.742 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=47.396 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-33589.829 grad(E)=0.558 E(BOND)=1073.165 E(ANGL)=360.441 | | E(DIHE)=3883.657 E(IMPR)=94.430 E(VDW )=3078.901 E(ELEC)=-42135.313 | | E(HARM)=0.000 E(CDIH)=7.478 E(NCS )=0.000 E(NOE )=47.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-33590.719 grad(E)=0.560 E(BOND)=1073.773 E(ANGL)=360.407 | | E(DIHE)=3883.660 E(IMPR)=94.455 E(VDW )=3079.909 E(ELEC)=-42137.771 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=47.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-33590.722 grad(E)=0.532 E(BOND)=1073.734 E(ANGL)=360.402 | | E(DIHE)=3883.659 E(IMPR)=94.426 E(VDW )=3079.860 E(ELEC)=-42137.652 | | E(HARM)=0.000 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=47.343 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-33591.546 grad(E)=0.566 E(BOND)=1074.285 E(ANGL)=360.756 | | E(DIHE)=3883.681 E(IMPR)=94.212 E(VDW )=3080.664 E(ELEC)=-42139.964 | | E(HARM)=0.000 E(CDIH)=7.537 E(NCS )=0.000 E(NOE )=47.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-33591.546 grad(E)=0.576 E(BOND)=1074.298 E(ANGL)=360.765 | | E(DIHE)=3883.682 E(IMPR)=94.218 E(VDW )=3080.679 E(ELEC)=-42140.007 | | E(HARM)=0.000 E(CDIH)=7.538 E(NCS )=0.000 E(NOE )=47.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-33592.440 grad(E)=0.456 E(BOND)=1074.699 E(ANGL)=361.205 | | E(DIHE)=3883.755 E(IMPR)=93.774 E(VDW )=3081.359 E(ELEC)=-42141.990 | | E(HARM)=0.000 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=47.217 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-33592.447 grad(E)=0.495 E(BOND)=1074.752 E(ANGL)=361.256 | | E(DIHE)=3883.762 E(IMPR)=93.779 E(VDW )=3081.423 E(ELEC)=-42142.171 | | E(HARM)=0.000 E(CDIH)=7.542 E(NCS )=0.000 E(NOE )=47.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-33593.373 grad(E)=0.364 E(BOND)=1074.282 E(ANGL)=360.970 | | E(DIHE)=3883.770 E(IMPR)=93.742 E(VDW )=3081.847 E(ELEC)=-42142.664 | | E(HARM)=0.000 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=47.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-33593.542 grad(E)=0.507 E(BOND)=1074.119 E(ANGL)=360.870 | | E(DIHE)=3883.778 E(IMPR)=93.903 E(VDW )=3082.129 E(ELEC)=-42142.976 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=47.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-33594.038 grad(E)=0.882 E(BOND)=1072.752 E(ANGL)=360.215 | | E(DIHE)=3883.921 E(IMPR)=94.624 E(VDW )=3082.917 E(ELEC)=-42143.049 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=47.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-33594.250 grad(E)=0.541 E(BOND)=1073.169 E(ANGL)=360.406 | | E(DIHE)=3883.868 E(IMPR)=94.101 E(VDW )=3082.633 E(ELEC)=-42143.026 | | E(HARM)=0.000 E(CDIH)=7.514 E(NCS )=0.000 E(NOE )=47.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-33595.123 grad(E)=0.385 E(BOND)=1072.229 E(ANGL)=360.234 | | E(DIHE)=3883.955 E(IMPR)=94.176 E(VDW )=3083.149 E(ELEC)=-42143.449 | | E(HARM)=0.000 E(CDIH)=7.527 E(NCS )=0.000 E(NOE )=47.055 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-33595.174 grad(E)=0.474 E(BOND)=1072.000 E(ANGL)=360.218 | | E(DIHE)=3883.984 E(IMPR)=94.311 E(VDW )=3083.311 E(ELEC)=-42143.577 | | E(HARM)=0.000 E(CDIH)=7.532 E(NCS )=0.000 E(NOE )=47.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-33596.065 grad(E)=0.379 E(BOND)=1071.819 E(ANGL)=360.673 | | E(DIHE)=3884.012 E(IMPR)=94.322 E(VDW )=3083.767 E(ELEC)=-42145.157 | | E(HARM)=0.000 E(CDIH)=7.470 E(NCS )=0.000 E(NOE )=47.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-33596.128 grad(E)=0.483 E(BOND)=1071.823 E(ANGL)=360.876 | | E(DIHE)=3884.025 E(IMPR)=94.449 E(VDW )=3083.930 E(ELEC)=-42145.704 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=47.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-33596.891 grad(E)=0.636 E(BOND)=1072.132 E(ANGL)=361.146 | | E(DIHE)=3884.148 E(IMPR)=94.732 E(VDW )=3084.403 E(ELEC)=-42147.816 | | E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=46.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-33596.923 grad(E)=0.523 E(BOND)=1072.045 E(ANGL)=361.078 | | E(DIHE)=3884.127 E(IMPR)=94.590 E(VDW )=3084.322 E(ELEC)=-42147.464 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=47.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-33597.715 grad(E)=0.453 E(BOND)=1072.094 E(ANGL)=360.823 | | E(DIHE)=3884.214 E(IMPR)=94.490 E(VDW )=3084.824 E(ELEC)=-42148.496 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=46.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-33597.715 grad(E)=0.452 E(BOND)=1072.093 E(ANGL)=360.823 | | E(DIHE)=3884.214 E(IMPR)=94.489 E(VDW )=3084.823 E(ELEC)=-42148.492 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=46.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-33598.431 grad(E)=0.449 E(BOND)=1071.859 E(ANGL)=360.351 | | E(DIHE)=3884.219 E(IMPR)=94.384 E(VDW )=3085.218 E(ELEC)=-42148.819 | | E(HARM)=0.000 E(CDIH)=7.387 E(NCS )=0.000 E(NOE )=46.971 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-33598.464 grad(E)=0.557 E(BOND)=1071.834 E(ANGL)=360.249 | | E(DIHE)=3884.222 E(IMPR)=94.445 E(VDW )=3085.327 E(ELEC)=-42148.906 | | E(HARM)=0.000 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=46.969 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-33599.131 grad(E)=0.500 E(BOND)=1072.188 E(ANGL)=359.936 | | E(DIHE)=3884.206 E(IMPR)=94.344 E(VDW )=3085.684 E(ELEC)=-42149.895 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=46.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-33599.139 grad(E)=0.447 E(BOND)=1072.139 E(ANGL)=359.958 | | E(DIHE)=3884.208 E(IMPR)=94.305 E(VDW )=3085.648 E(ELEC)=-42149.797 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=46.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-33599.811 grad(E)=0.318 E(BOND)=1072.883 E(ANGL)=360.039 | | E(DIHE)=3884.135 E(IMPR)=94.254 E(VDW )=3085.719 E(ELEC)=-42151.242 | | E(HARM)=0.000 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=46.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-33600.095 grad(E)=0.447 E(BOND)=1073.955 E(ANGL)=360.249 | | E(DIHE)=3884.053 E(IMPR)=94.385 E(VDW )=3085.815 E(ELEC)=-42152.965 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=46.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-33600.483 grad(E)=0.868 E(BOND)=1075.008 E(ANGL)=360.558 | | E(DIHE)=3884.011 E(IMPR)=94.889 E(VDW )=3085.879 E(ELEC)=-42155.250 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=46.903 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-33600.695 grad(E)=0.518 E(BOND)=1074.555 E(ANGL)=360.403 | | E(DIHE)=3884.025 E(IMPR)=94.458 E(VDW )=3085.850 E(ELEC)=-42154.402 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=46.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-33601.448 grad(E)=0.339 E(BOND)=1074.589 E(ANGL)=360.470 | | E(DIHE)=3884.051 E(IMPR)=94.278 E(VDW )=3085.835 E(ELEC)=-42155.088 | | E(HARM)=0.000 E(CDIH)=7.514 E(NCS )=0.000 E(NOE )=46.903 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-33601.500 grad(E)=0.418 E(BOND)=1074.662 E(ANGL)=360.530 | | E(DIHE)=3884.062 E(IMPR)=94.314 E(VDW )=3085.834 E(ELEC)=-42155.321 | | E(HARM)=0.000 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=46.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-33602.197 grad(E)=0.350 E(BOND)=1073.913 E(ANGL)=360.315 | | E(DIHE)=3884.096 E(IMPR)=94.186 E(VDW )=3085.718 E(ELEC)=-42154.810 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=46.899 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-33602.278 grad(E)=0.476 E(BOND)=1073.624 E(ANGL)=360.256 | | E(DIHE)=3884.114 E(IMPR)=94.252 E(VDW )=3085.667 E(ELEC)=-42154.563 | | E(HARM)=0.000 E(CDIH)=7.472 E(NCS )=0.000 E(NOE )=46.899 | | 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 1206396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-33602.914 grad(E)=0.527 E(BOND)=1072.854 E(ANGL)=360.144 | | E(DIHE)=3884.078 E(IMPR)=94.400 E(VDW )=3085.414 E(ELEC)=-42154.139 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=46.890 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-33602.936 grad(E)=0.440 E(BOND)=1072.947 E(ANGL)=360.145 | | E(DIHE)=3884.083 E(IMPR)=94.303 E(VDW )=3085.451 E(ELEC)=-42154.205 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=46.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-33603.658 grad(E)=0.333 E(BOND)=1072.793 E(ANGL)=360.350 | | E(DIHE)=3884.115 E(IMPR)=94.240 E(VDW )=3085.241 E(ELEC)=-42154.707 | | E(HARM)=0.000 E(CDIH)=7.438 E(NCS )=0.000 E(NOE )=46.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-33603.725 grad(E)=0.433 E(BOND)=1072.795 E(ANGL)=360.476 | | E(DIHE)=3884.131 E(IMPR)=94.325 E(VDW )=3085.160 E(ELEC)=-42154.911 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=46.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-33604.286 grad(E)=0.614 E(BOND)=1072.613 E(ANGL)=360.731 | | E(DIHE)=3884.180 E(IMPR)=94.620 E(VDW )=3084.866 E(ELEC)=-42155.537 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=46.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-33604.330 grad(E)=0.475 E(BOND)=1072.618 E(ANGL)=360.655 | | E(DIHE)=3884.168 E(IMPR)=94.456 E(VDW )=3084.926 E(ELEC)=-42155.405 | | E(HARM)=0.000 E(CDIH)=7.416 E(NCS )=0.000 E(NOE )=46.837 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-33604.907 grad(E)=0.458 E(BOND)=1072.364 E(ANGL)=360.624 | | E(DIHE)=3884.155 E(IMPR)=94.619 E(VDW )=3084.690 E(ELEC)=-42155.569 | | E(HARM)=0.000 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=46.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-33604.908 grad(E)=0.437 E(BOND)=1072.370 E(ANGL)=360.622 | | E(DIHE)=3884.155 E(IMPR)=94.595 E(VDW )=3084.700 E(ELEC)=-42155.562 | | E(HARM)=0.000 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=46.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.730 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.270 E(NOE)= 3.641 ========== spectrum 1 restraint 1979 ========== set-i-atoms 167 HIS HB1 167 HIS HB2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 4.118 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.288 E(NOE)= 4.153 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 2 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 2 of 1989 NOEs X-PLOR> evaluate ($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= 3.524 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.144 E(NOE)= 1.032 ========== spectrum 1 restraint 118 ========== set-i-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 set-j-atoms 148 LYS HA R= 3.880 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.110 E(NOE)= 0.600 ========== spectrum 1 restraint 169 ========== set-i-atoms 80 THR HN set-j-atoms 80 THR HG21 80 THR HG22 80 THR HG23 R= 3.549 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.189 E(NOE)= 1.783 ========== spectrum 1 restraint 180 ========== set-i-atoms 35 MET HE1 35 MET HE2 35 MET HE3 set-j-atoms 86 ASN HB2 R= 4.737 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.127 E(NOE)= 0.813 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.308 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.158 E(NOE)= 1.251 ========== spectrum 1 restraint 407 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG1 R= 5.014 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 516 ========== set-i-atoms 109 GLU HN set-j-atoms 109 GLU HB2 R= 3.783 NOE= 0.00 (- 0.00/+ 3.65) Delta= -0.133 E(NOE)= 0.888 ========== spectrum 1 restraint 518 ========== set-i-atoms 109 GLU HB1 set-j-atoms 110 LYS HN R= 3.916 NOE= 0.00 (- 0.00/+ 3.80) Delta= -0.116 E(NOE)= 0.670 ========== spectrum 1 restraint 545 ========== set-i-atoms 19 ASN HD22 set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 3.560 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.278 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.198 E(NOE)= 1.954 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.934 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 606 ========== set-i-atoms 34 VAL HA set-j-atoms 37 ASP HN R= 5.153 NOE= 0.00 (- 0.00/+ 5.04) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.531 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.161 E(NOE)= 1.293 ========== spectrum 1 restraint 722 ========== set-i-atoms 104 ARG HE set-j-atoms 106 ASP HN R= 4.318 NOE= 0.00 (- 0.00/+ 4.18) Delta= -0.138 E(NOE)= 0.946 ========== spectrum 1 restraint 877 ========== set-i-atoms 45 ALA HA set-j-atoms 103 VAL HN R= 4.294 NOE= 0.00 (- 0.00/+ 4.19) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 1069 ========== set-i-atoms 107 ASN HD21 set-j-atoms 109 GLU HB2 R= 5.481 NOE= 0.00 (- 0.00/+ 5.32) Delta= -0.161 E(NOE)= 1.290 ========== spectrum 1 restraint 1107 ========== set-i-atoms 95 TYR HD1 95 TYR HD2 set-j-atoms 119 ILE HD11 119 ILE HD12 119 ILE HD13 R= 4.774 NOE= 0.00 (- 0.00/+ 4.65) Delta= -0.124 E(NOE)= 0.769 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.730 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.270 E(NOE)= 3.641 ========== spectrum 1 restraint 1165 ========== set-i-atoms 51 GLN HA set-j-atoms 53 PHE HE1 53 PHE HE2 R= 5.134 NOE= 0.00 (- 0.00/+ 4.99) Delta= -0.144 E(NOE)= 1.038 ========== 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= 5.027 NOE= 0.00 (- 0.00/+ 4.86) Delta= -0.167 E(NOE)= 1.389 ========== spectrum 1 restraint 1210 ========== set-i-atoms 16 GLN HG1 16 GLN HG2 set-j-atoms 17 LEU HN R= 4.104 NOE= 0.00 (- 0.00/+ 3.97) Delta= -0.134 E(NOE)= 0.901 ========== 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= 4.138 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.148 E(NOE)= 1.101 ========== 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= 4.003 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.143 E(NOE)= 1.019 ========== spectrum 1 restraint 1520 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 128 GLY HA1 128 GLY HA2 R= 4.572 NOE= 0.00 (- 0.00/+ 4.41) Delta= -0.162 E(NOE)= 1.310 ========== spectrum 1 restraint 1578 ========== set-i-atoms 68 LYS HA set-j-atoms 68 LYS HG1 68 LYS HG2 R= 3.345 NOE= 0.00 (- 0.00/+ 3.23) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 1727 ========== set-i-atoms 100 VAL HN set-j-atoms 114 LYS HD1 114 LYS HD2 R= 5.452 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.226 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.186 E(NOE)= 1.727 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.521 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 1979 ========== set-i-atoms 167 HIS HB1 167 HIS HB2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 4.118 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.288 E(NOE)= 4.153 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 29 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 29 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 29.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.216968E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.801 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.801422 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 16 CA | 16 C ) 1.472 1.525 -0.053 0.714 250.000 ( 16 C | 17 N ) 1.262 1.329 -0.067 1.111 250.000 ( 111 CA | 111 C ) 1.474 1.525 -0.051 0.640 250.000 ( 111 C | 112 N ) 1.269 1.329 -0.060 0.891 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190498E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 105.634 111.140 -5.506 2.309 250.000 ( 25 CB | 25 OG | 25 HG ) 103.349 109.497 -6.148 0.576 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.937 120.002 -5.065 0.391 50.000 ( 55 N | 55 CA | 55 C ) 105.517 111.140 -5.623 2.407 250.000 ( 58 CZ | 58 NH2 | 58 HH21) 125.108 119.999 5.109 0.398 50.000 ( 68 N | 68 CA | 68 HA ) 101.076 108.051 -6.975 0.741 50.000 ( 80 HN | 80 N | 80 CA ) 112.661 119.237 -6.576 0.659 50.000 ( 80 CB | 80 OG1 | 80 HG1 ) 101.612 109.500 -7.888 0.948 50.000 ( 79 C | 80 N | 80 HN ) 124.889 119.249 5.641 0.485 50.000 ( 104 HH11| 104 NH1 | 104 HH12) 113.857 120.002 -6.145 0.575 50.000 ( 117 N | 117 CA | 117 HA ) 103.046 108.051 -5.005 0.382 50.000 ( 130 N | 130 CA | 130 C ) 105.440 111.140 -5.699 2.474 250.000 ( 130 HA | 130 CA | 130 C ) 114.365 108.991 5.374 0.440 50.000 ( 132 HN | 132 N | 132 CA ) 112.724 119.237 -6.512 0.646 50.000 ( 132 CG | 132 CD2 | 132 HD2 ) 113.583 119.454 -5.871 0.525 50.000 ( 132 HD2 | 132 CD2 | 132 CE2 ) 125.274 119.943 5.330 0.433 50.000 ( 136 N | 136 CA | 136 HA ) 101.818 108.051 -6.233 0.592 50.000 ( 136 HA | 136 CA | 136 C ) 102.974 108.991 -6.017 0.551 50.000 ( 136 CA | 136 CB | 136 CG ) 119.590 114.059 5.531 2.330 250.000 ( 137 CZ | 137 NH2 | 137 HH22) 125.782 119.999 5.783 0.509 50.000 ( 147 N | 147 CA | 147 HA ) 102.147 108.051 -5.904 0.531 50.000 ( 147 N | 147 CA | 147 C ) 116.151 111.140 5.011 1.913 250.000 ( 147 HA | 147 CA | 147 C ) 103.320 108.991 -5.671 0.490 50.000 ( 148 N | 148 CA | 148 HA ) 102.824 108.051 -5.227 0.416 50.000 ( 167 CA | 167 CB | 167 HB1 ) 103.619 109.283 -5.665 0.489 50.000 ( 167 HE2 | 167 NE2 | 167 CE1 ) 119.667 125.190 -5.522 0.465 50.000 ( 170 HH21| 170 NH2 | 170 HH22) 114.650 120.002 -5.352 0.436 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 27 RMS deviation= 1.040 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03961 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 27.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 9 CA | 9 C | 10 N | 10 CA ) 174.632 180.000 5.368 0.878 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 174.633 180.000 5.367 0.877 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.830 180.000 -6.170 1.160 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) -174.315 180.000 -5.685 0.984 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -173.290 180.000 -6.710 1.371 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -173.041 180.000 -6.959 1.475 100.000 0 ( 27 CA | 27 C | 28 N | 28 CA ) -173.363 180.000 -6.637 1.342 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.821 180.000 5.179 0.817 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -174.975 180.000 -5.025 0.769 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 173.288 180.000 6.712 1.372 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -172.978 180.000 -7.022 1.502 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) -174.584 180.000 -5.416 0.893 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) -174.321 180.000 -5.679 0.983 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 173.312 180.000 6.688 1.363 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.984 180.000 -6.016 1.103 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -168.925 180.000 -11.075 3.736 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -170.395 180.000 -9.605 2.810 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.427 180.000 6.573 1.316 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.939 180.000 5.061 0.780 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.857 180.000 5.143 0.806 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.544 180.000 5.456 0.907 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -173.576 180.000 -6.424 1.257 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) 174.789 180.000 5.211 0.827 100.000 0 ( 107 CA | 107 C | 108 N | 108 CA ) -174.476 180.000 -5.524 0.930 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) 173.689 180.000 6.311 1.213 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -171.830 180.000 -8.170 2.033 100.000 0 ( 138 CA | 138 C | 139 N | 139 CA ) 172.352 180.000 7.648 1.782 100.000 0 ( 159 CA | 159 C | 160 N | 160 CA ) -174.636 180.000 -5.364 0.876 100.000 0 ( 160 CA | 160 C | 161 N | 161 CA ) 174.340 180.000 5.660 0.976 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 29 RMS deviation= 1.255 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.25485 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 29.0000 (real) X-PLOR> X-PLOR> if ($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 8941 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 8941 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 271482 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-5916.855 grad(E)=2.634 E(BOND)=84.371 E(ANGL)=280.466 | | E(DIHE)=776.831 E(IMPR)=94.595 E(VDW )=-704.638 E(ELEC)=-6502.692 | | E(HARM)=0.000 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=46.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 8941 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_16.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= 8941 current= 0 HEAP: maximum use= 3460575 current use= 822672 X-PLOR: total CPU time= 1764.4400 s X-PLOR: entry time at 11:32:31 4-Feb-06 X-PLOR: exit time at 12:01:57 4-Feb-06