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: 27-Dec-04 00:05:44 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/volkman/at1g16640/9valid/7e/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:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/7e/analyzed_input/analyzed_16.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 4697.38 COOR>REMARK E-NOE_restraints: 33.2936 COOR>REMARK E-CDIH_restraints: 4.75178 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.315446E-02 COOR>REMARK RMS-CDIH_restraints: 0.743749 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 5 17 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:57:44 created by user: COOR>ATOM 1 HA MET 1 1.374 -0.046 -2.066 1.00 0.00 COOR>ATOM 2 CB MET 1 2.888 1.290 -1.351 1.00 0.00 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.406000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -13.860000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.260000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -17.634000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.809000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.666000 X-PLOR>evaluate ($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= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1746(MAXA= 36000) NBOND= 1747(MAXB= 36000) NTHETA= 3087(MAXT= 36000) NGRP= 127(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2394(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3303(MAXT= 36000) NGRP= 343(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1905(MAXA= 36000) NBOND= 1853(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 180(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2553(MAXA= 36000) NBOND= 2285(MAXB= 36000) NTHETA= 3356(MAXT= 36000) NGRP= 396(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1944(MAXA= 36000) NBOND= 1879(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 193(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1944(MAXA= 36000) NBOND= 1879(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 193(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2052(MAXA= 36000) NBOND= 1951(MAXB= 36000) NTHETA= 3189(MAXT= 36000) NGRP= 229(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2262(MAXA= 36000) NBOND= 2091(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 299(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2910(MAXA= 36000) NBOND= 2523(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 515(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2349(MAXA= 36000) NBOND= 2149(MAXB= 36000) NTHETA= 3288(MAXT= 36000) NGRP= 328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2997(MAXA= 36000) NBOND= 2581(MAXB= 36000) NTHETA= 3504(MAXT= 36000) NGRP= 544(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2349(MAXA= 36000) NBOND= 2149(MAXB= 36000) NTHETA= 3288(MAXT= 36000) NGRP= 328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2997(MAXA= 36000) NBOND= 2581(MAXB= 36000) NTHETA= 3504(MAXT= 36000) NGRP= 544(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3018(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 551(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2481(MAXA= 36000) NBOND= 2237(MAXB= 36000) NTHETA= 3332(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3129(MAXA= 36000) NBOND= 2669(MAXB= 36000) NTHETA= 3548(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2502(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3150(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2502(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3150(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2502(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3150(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2502(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3150(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2502(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3150(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2502(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3150(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2643(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 3386(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3291(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2838(MAXA= 36000) NBOND= 2475(MAXB= 36000) NTHETA= 3451(MAXT= 36000) NGRP= 491(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3486(MAXA= 36000) NBOND= 2907(MAXB= 36000) NTHETA= 3667(MAXT= 36000) NGRP= 707(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3021(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3669(MAXA= 36000) NBOND= 3029(MAXB= 36000) NTHETA= 3728(MAXT= 36000) NGRP= 768(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3021(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3669(MAXA= 36000) NBOND= 3029(MAXB= 36000) NTHETA= 3728(MAXT= 36000) NGRP= 768(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3234(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3583(MAXT= 36000) NGRP= 623(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3882(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 839(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3888(MAXA= 36000) NBOND= 3175(MAXB= 36000) NTHETA= 3801(MAXT= 36000) NGRP= 841(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3462(MAXA= 36000) NBOND= 2891(MAXB= 36000) NTHETA= 3659(MAXT= 36000) NGRP= 699(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4110(MAXA= 36000) NBOND= 3323(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 915(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3543(MAXA= 36000) NBOND= 2945(MAXB= 36000) NTHETA= 3686(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4191(MAXA= 36000) NBOND= 3377(MAXB= 36000) NTHETA= 3902(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3654(MAXA= 36000) NBOND= 3019(MAXB= 36000) NTHETA= 3723(MAXT= 36000) NGRP= 763(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4302(MAXA= 36000) NBOND= 3451(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 979(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3867(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4515(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3996(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4644(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1093(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3996(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4644(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1093(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3996(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4644(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1093(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4017(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 884(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4017(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 884(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4017(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 884(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4017(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 884(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4077(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4725(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1120(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4116(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4116(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4209(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4857(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 4124(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4416(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5064(MAXA= 36000) NBOND= 3959(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4539(MAXA= 36000) NBOND= 3609(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1058(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5187(MAXA= 36000) NBOND= 4041(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1274(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4539(MAXA= 36000) NBOND= 3609(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1058(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5187(MAXA= 36000) NBOND= 4041(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1274(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4569(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 4028(MAXT= 36000) NGRP= 1068(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5217(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4788(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 4101(MAXT= 36000) NGRP= 1141(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5436(MAXA= 36000) NBOND= 4207(MAXB= 36000) NTHETA= 4317(MAXT= 36000) NGRP= 1357(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4971 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/volkman/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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/volkman/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 140 27 2 DIHEDRAL> scale = 200 DIHEDRAL>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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3294 atoms have been selected out of 4971 SELRPN: 3294 atoms have been selected out of 4971 SELRPN: 3294 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4971 SELRPN: 1677 atoms have been selected out of 4971 SELRPN: 1677 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4971 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9882 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 476356 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8915.994 grad(E)=15.873 E(BOND)=188.958 E(ANGL)=298.526 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=942.840 E(ELEC)=-11135.698 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9003.540 grad(E)=14.755 E(BOND)=194.035 E(ANGL)=305.904 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=935.070 E(ELEC)=-11227.929 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9117.597 grad(E)=14.391 E(BOND)=272.419 E(ANGL)=416.970 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=912.512 E(ELEC)=-11508.879 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9263.625 grad(E)=13.574 E(BOND)=383.724 E(ANGL)=348.573 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=895.941 E(ELEC)=-11681.245 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9326.078 grad(E)=13.788 E(BOND)=588.488 E(ANGL)=306.768 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=877.995 E(ELEC)=-11888.710 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9521.867 grad(E)=13.519 E(BOND)=625.104 E(ANGL)=308.490 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=885.605 E(ELEC)=-12130.448 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9653.016 grad(E)=14.741 E(BOND)=894.099 E(ANGL)=324.806 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=910.877 E(ELEC)=-12572.178 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10001.887 grad(E)=16.425 E(BOND)=766.444 E(ANGL)=370.019 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=959.052 E(ELEC)=-12886.783 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-10003.150 grad(E)=16.820 E(BOND)=766.000 E(ANGL)=384.021 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=963.874 E(ELEC)=-12906.426 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10345.360 grad(E)=15.628 E(BOND)=771.613 E(ANGL)=388.267 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=1019.008 E(ELEC)=-13313.629 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10351.660 grad(E)=15.092 E(BOND)=756.578 E(ANGL)=360.849 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=1009.624 E(ELEC)=-13268.092 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10488.714 grad(E)=14.003 E(BOND)=546.819 E(ANGL)=339.020 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=995.074 E(ELEC)=-13159.008 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10493.403 grad(E)=13.601 E(BOND)=570.600 E(ANGL)=325.440 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=997.065 E(ELEC)=-13175.889 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10554.828 grad(E)=13.241 E(BOND)=489.119 E(ANGL)=310.187 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=992.310 E(ELEC)=-13135.825 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10574.638 grad(E)=13.502 E(BOND)=432.236 E(ANGL)=312.346 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=988.207 E(ELEC)=-13096.808 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10621.639 grad(E)=13.821 E(BOND)=371.928 E(ANGL)=393.469 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=970.517 E(ELEC)=-13146.935 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-10627.187 grad(E)=13.412 E(BOND)=383.776 E(ANGL)=359.797 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=974.495 E(ELEC)=-13134.636 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10700.002 grad(E)=13.300 E(BOND)=343.480 E(ANGL)=357.006 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=967.464 E(ELEC)=-13157.332 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10784.005 grad(E)=13.995 E(BOND)=327.095 E(ANGL)=359.424 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=958.571 E(ELEC)=-13218.475 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476564 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10972.947 grad(E)=14.184 E(BOND)=441.433 E(ANGL)=333.863 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=933.099 E(ELEC)=-13470.722 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10981.176 grad(E)=14.647 E(BOND)=490.649 E(ANGL)=344.931 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=930.567 E(ELEC)=-13536.705 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11017.495 grad(E)=15.016 E(BOND)=821.081 E(ANGL)=375.485 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=901.391 E(ELEC)=-13904.833 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-11090.694 grad(E)=13.285 E(BOND)=634.640 E(ANGL)=314.094 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=911.132 E(ELEC)=-13739.940 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11125.866 grad(E)=13.141 E(BOND)=587.655 E(ANGL)=312.219 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=908.744 E(ELEC)=-13723.864 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11152.650 grad(E)=13.431 E(BOND)=529.287 E(ANGL)=317.440 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=904.817 E(ELEC)=-13693.576 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11203.508 grad(E)=13.775 E(BOND)=478.880 E(ANGL)=351.376 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=911.407 E(ELEC)=-13734.552 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11205.552 grad(E)=13.510 E(BOND)=484.898 E(ANGL)=337.939 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=910.018 E(ELEC)=-13727.787 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11277.653 grad(E)=13.551 E(BOND)=455.510 E(ANGL)=353.994 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=931.031 E(ELEC)=-13807.569 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11287.121 grad(E)=13.904 E(BOND)=457.432 E(ANGL)=372.324 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=946.257 E(ELEC)=-13852.514 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11339.031 grad(E)=13.661 E(BOND)=428.046 E(ANGL)=328.011 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=966.784 E(ELEC)=-13851.253 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11345.800 grad(E)=13.253 E(BOND)=432.214 E(ANGL)=323.060 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=961.058 E(ELEC)=-13851.514 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11382.360 grad(E)=13.141 E(BOND)=440.673 E(ANGL)=318.791 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=966.447 E(ELEC)=-13897.653 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-11446.081 grad(E)=13.707 E(BOND)=526.978 E(ANGL)=334.435 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=996.076 E(ELEC)=-14092.951 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-11492.155 grad(E)=14.327 E(BOND)=680.536 E(ANGL)=357.300 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=1034.224 E(ELEC)=-14353.596 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-11512.721 grad(E)=13.460 E(BOND)=610.856 E(ANGL)=328.585 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=1017.927 E(ELEC)=-14259.470 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11590.295 grad(E)=13.203 E(BOND)=549.695 E(ANGL)=317.739 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=1036.926 E(ELEC)=-14284.036 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476967 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-11634.163 grad(E)=13.531 E(BOND)=505.990 E(ANGL)=318.436 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=1070.604 E(ELEC)=-14318.575 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-11652.771 grad(E)=15.061 E(BOND)=483.746 E(ANGL)=443.625 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=1112.759 E(ELEC)=-14482.282 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0004 ----------------------- | Etotal =-11703.581 grad(E)=13.385 E(BOND)=478.423 E(ANGL)=348.497 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=1091.460 E(ELEC)=-14411.344 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11756.891 grad(E)=13.123 E(BOND)=436.551 E(ANGL)=340.323 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=1105.250 E(ELEC)=-14428.396 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- 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 4971 X-PLOR> vector do (refx=x) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14913 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 477109 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 =-11756.891 grad(E)=13.123 E(BOND)=436.551 E(ANGL)=340.323 | | E(DIHE)=715.221 E(IMPR)=36.115 E(VDW )=1105.250 E(ELEC)=-14428.396 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11769.855 grad(E)=12.806 E(BOND)=427.519 E(ANGL)=338.698 | | E(DIHE)=715.169 E(IMPR)=36.117 E(VDW )=1103.469 E(ELEC)=-14428.759 | | E(HARM)=0.001 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=33.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11872.245 grad(E)=10.055 E(BOND)=358.778 E(ANGL)=325.415 | | E(DIHE)=714.700 E(IMPR)=36.183 E(VDW )=1087.693 E(ELEC)=-14432.023 | | E(HARM)=0.060 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=32.612 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12027.741 grad(E)=6.122 E(BOND)=296.380 E(ANGL)=297.881 | | E(DIHE)=713.068 E(IMPR)=36.996 E(VDW )=1036.238 E(ELEC)=-14443.316 | | E(HARM)=1.030 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=30.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12128.241 grad(E)=4.768 E(BOND)=290.634 E(ANGL)=274.403 | | E(DIHE)=711.601 E(IMPR)=37.853 E(VDW )=994.804 E(ELEC)=-14470.139 | | E(HARM)=1.564 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=27.892 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12230.182 grad(E)=7.018 E(BOND)=371.786 E(ANGL)=242.251 | | E(DIHE)=708.087 E(IMPR)=43.479 E(VDW )=908.248 E(ELEC)=-14534.648 | | E(HARM)=4.496 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=22.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12443.480 grad(E)=5.966 E(BOND)=400.784 E(ANGL)=212.863 | | E(DIHE)=702.541 E(IMPR)=64.276 E(VDW )=808.865 E(ELEC)=-14666.802 | | E(HARM)=12.906 E(CDIH)=7.254 E(NCS )=0.000 E(NOE )=13.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12444.199 grad(E)=6.341 E(BOND)=410.286 E(ANGL)=214.095 | | E(DIHE)=702.213 E(IMPR)=65.687 E(VDW )=803.695 E(ELEC)=-14674.910 | | E(HARM)=13.641 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=13.425 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12559.727 grad(E)=7.016 E(BOND)=415.512 E(ANGL)=237.818 | | E(DIHE)=695.290 E(IMPR)=77.116 E(VDW )=725.098 E(ELEC)=-14756.106 | | E(HARM)=27.560 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=8.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12573.070 grad(E)=5.161 E(BOND)=383.128 E(ANGL)=225.712 | | E(DIHE)=696.880 E(IMPR)=74.071 E(VDW )=742.182 E(ELEC)=-14736.577 | | E(HARM)=23.521 E(CDIH)=8.651 E(NCS )=0.000 E(NOE )=9.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12672.959 grad(E)=4.314 E(BOND)=339.873 E(ANGL)=221.287 | | E(DIHE)=693.773 E(IMPR)=78.575 E(VDW )=713.632 E(ELEC)=-14763.667 | | E(HARM)=30.816 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=7.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12679.571 grad(E)=5.267 E(BOND)=345.218 E(ANGL)=224.230 | | E(DIHE)=692.805 E(IMPR)=80.375 E(VDW )=705.022 E(ELEC)=-14772.514 | | E(HARM)=33.688 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=7.458 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-12767.460 grad(E)=5.462 E(BOND)=323.414 E(ANGL)=224.506 | | E(DIHE)=690.470 E(IMPR)=82.712 E(VDW )=684.562 E(ELEC)=-14827.172 | | E(HARM)=45.474 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=6.880 | | 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= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12769.195 grad(E)=4.889 E(BOND)=316.645 E(ANGL)=222.431 | | E(DIHE)=690.731 E(IMPR)=82.249 E(VDW )=686.801 E(ELEC)=-14820.536 | | E(HARM)=43.811 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=6.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12845.063 grad(E)=5.140 E(BOND)=304.704 E(ANGL)=206.772 | | E(DIHE)=688.086 E(IMPR)=87.310 E(VDW )=660.998 E(ELEC)=-14856.477 | | E(HARM)=55.257 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12846.892 grad(E)=4.410 E(BOND)=296.761 E(ANGL)=207.128 | | E(DIHE)=688.419 E(IMPR)=86.487 E(VDW )=664.228 E(ELEC)=-14851.725 | | E(HARM)=53.569 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=6.809 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12922.456 grad(E)=3.284 E(BOND)=283.454 E(ANGL)=204.263 | | E(DIHE)=686.425 E(IMPR)=90.788 E(VDW )=647.759 E(ELEC)=-14910.623 | | E(HARM)=66.780 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=7.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12925.574 grad(E)=3.940 E(BOND)=290.462 E(ANGL)=207.282 | | E(DIHE)=685.978 E(IMPR)=92.288 E(VDW )=644.135 E(ELEC)=-14925.207 | | E(HARM)=70.534 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12994.942 grad(E)=3.353 E(BOND)=302.582 E(ANGL)=204.064 | | E(DIHE)=684.787 E(IMPR)=95.911 E(VDW )=630.933 E(ELEC)=-15008.747 | | E(HARM)=84.819 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=7.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12995.656 grad(E)=3.707 E(BOND)=309.047 E(ANGL)=205.080 | | E(DIHE)=684.663 E(IMPR)=96.422 E(VDW )=629.618 E(ELEC)=-15018.126 | | E(HARM)=86.598 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=7.913 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13056.809 grad(E)=3.712 E(BOND)=332.659 E(ANGL)=212.579 | | E(DIHE)=683.018 E(IMPR)=97.795 E(VDW )=614.855 E(ELEC)=-15116.730 | | E(HARM)=106.573 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=8.812 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-13056.818 grad(E)=3.668 E(BOND)=331.858 E(ANGL)=212.352 | | E(DIHE)=683.036 E(IMPR)=97.770 E(VDW )=615.005 E(ELEC)=-15115.572 | | E(HARM)=106.316 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=8.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-13112.561 grad(E)=3.770 E(BOND)=345.631 E(ANGL)=213.779 | | E(DIHE)=681.380 E(IMPR)=99.474 E(VDW )=604.809 E(ELEC)=-15199.043 | | E(HARM)=128.531 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=9.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-13112.821 grad(E)=3.522 E(BOND)=341.867 E(ANGL)=213.084 | | E(DIHE)=681.482 E(IMPR)=99.335 E(VDW )=605.339 E(ELEC)=-15193.718 | | E(HARM)=126.992 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=9.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13173.033 grad(E)=3.132 E(BOND)=351.133 E(ANGL)=206.413 | | E(DIHE)=680.192 E(IMPR)=95.380 E(VDW )=599.923 E(ELEC)=-15264.187 | | E(HARM)=144.944 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=10.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-13174.592 grad(E)=3.676 E(BOND)=359.613 E(ANGL)=207.279 | | E(DIHE)=679.961 E(IMPR)=94.777 E(VDW )=599.217 E(ELEC)=-15277.471 | | E(HARM)=148.656 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=10.848 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13234.434 grad(E)=3.750 E(BOND)=344.308 E(ANGL)=221.477 | | E(DIHE)=678.427 E(IMPR)=93.155 E(VDW )=596.100 E(ELEC)=-15360.565 | | E(HARM)=178.464 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=12.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13234.542 grad(E)=3.601 E(BOND)=343.194 E(ANGL)=220.406 | | E(DIHE)=678.487 E(IMPR)=93.185 E(VDW )=596.132 E(ELEC)=-15357.197 | | E(HARM)=177.155 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=12.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13276.770 grad(E)=3.540 E(BOND)=315.324 E(ANGL)=227.958 | | E(DIHE)=676.247 E(IMPR)=91.855 E(VDW )=594.632 E(ELEC)=-15407.326 | | E(HARM)=209.931 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=13.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13279.460 grad(E)=2.813 E(BOND)=312.662 E(ANGL)=224.626 | | E(DIHE)=676.679 E(IMPR)=92.017 E(VDW )=594.566 E(ELEC)=-15397.487 | | E(HARM)=203.101 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=13.010 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13311.526 grad(E)=2.376 E(BOND)=298.058 E(ANGL)=224.731 | | E(DIHE)=675.872 E(IMPR)=91.784 E(VDW )=596.833 E(ELEC)=-15432.393 | | E(HARM)=218.961 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=13.589 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-13312.611 grad(E)=2.804 E(BOND)=299.630 E(ANGL)=225.491 | | E(DIHE)=675.701 E(IMPR)=91.770 E(VDW )=597.477 E(ELEC)=-15440.097 | | E(HARM)=222.631 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=13.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13350.499 grad(E)=2.725 E(BOND)=301.682 E(ANGL)=223.702 | | E(DIHE)=674.374 E(IMPR)=91.386 E(VDW )=600.745 E(ELEC)=-15500.174 | | E(HARM)=242.088 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=14.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13351.340 grad(E)=3.149 E(BOND)=306.154 E(ANGL)=224.497 | | E(DIHE)=674.156 E(IMPR)=91.362 E(VDW )=601.475 E(ELEC)=-15510.592 | | E(HARM)=245.655 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=14.468 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13391.864 grad(E)=2.875 E(BOND)=319.253 E(ANGL)=224.072 | | E(DIHE)=671.998 E(IMPR)=89.674 E(VDW )=603.912 E(ELEC)=-15588.854 | | E(HARM)=270.639 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=14.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13391.921 grad(E)=2.980 E(BOND)=320.775 E(ANGL)=224.395 | | E(DIHE)=671.918 E(IMPR)=89.622 E(VDW )=604.055 E(ELEC)=-15591.896 | | E(HARM)=271.668 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=14.910 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13426.364 grad(E)=2.876 E(BOND)=335.554 E(ANGL)=229.499 | | E(DIHE)=670.199 E(IMPR)=89.338 E(VDW )=608.372 E(ELEC)=-15671.896 | | E(HARM)=295.401 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=15.156 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13426.442 grad(E)=2.746 E(BOND)=333.655 E(ANGL)=228.996 | | E(DIHE)=670.275 E(IMPR)=89.339 E(VDW )=608.132 E(ELEC)=-15668.261 | | E(HARM)=294.267 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=15.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13457.783 grad(E)=2.551 E(BOND)=340.376 E(ANGL)=234.394 | | E(DIHE)=668.548 E(IMPR)=87.941 E(VDW )=613.438 E(ELEC)=-15732.630 | | E(HARM)=313.504 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=15.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13457.983 grad(E)=2.753 E(BOND)=342.853 E(ANGL)=235.252 | | E(DIHE)=668.402 E(IMPR)=87.839 E(VDW )=613.963 E(ELEC)=-15738.212 | | E(HARM)=315.255 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=15.209 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14913 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13773.237 grad(E)=2.759 E(BOND)=342.853 E(ANGL)=235.252 | | E(DIHE)=668.402 E(IMPR)=87.839 E(VDW )=613.963 E(ELEC)=-15738.212 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=15.209 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13781.754 grad(E)=2.027 E(BOND)=334.951 E(ANGL)=233.339 | | E(DIHE)=668.257 E(IMPR)=87.862 E(VDW )=613.664 E(ELEC)=-15736.288 | | E(HARM)=0.006 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=15.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13790.101 grad(E)=1.966 E(BOND)=326.552 E(ANGL)=230.038 | | E(DIHE)=667.916 E(IMPR)=87.928 E(VDW )=612.986 E(ELEC)=-15731.729 | | E(HARM)=0.070 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=14.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13803.437 grad(E)=1.449 E(BOND)=316.946 E(ANGL)=226.585 | | E(DIHE)=667.587 E(IMPR)=87.697 E(VDW )=613.092 E(ELEC)=-15731.153 | | E(HARM)=0.160 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=14.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13809.344 grad(E)=2.143 E(BOND)=313.173 E(ANGL)=224.267 | | E(DIHE)=667.194 E(IMPR)=87.458 E(VDW )=613.301 E(ELEC)=-15730.448 | | E(HARM)=0.388 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=14.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13831.242 grad(E)=2.092 E(BOND)=303.770 E(ANGL)=222.922 | | E(DIHE)=666.495 E(IMPR)=87.633 E(VDW )=614.817 E(ELEC)=-15742.565 | | E(HARM)=1.145 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=13.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13831.666 grad(E)=2.407 E(BOND)=304.360 E(ANGL)=223.540 | | E(DIHE)=666.389 E(IMPR)=87.684 E(VDW )=615.099 E(ELEC)=-15744.533 | | E(HARM)=1.321 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=13.124 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13856.091 grad(E)=2.174 E(BOND)=300.648 E(ANGL)=224.430 | | E(DIHE)=664.976 E(IMPR)=87.531 E(VDW )=615.014 E(ELEC)=-15765.570 | | E(HARM)=3.027 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=12.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13856.298 grad(E)=2.373 E(BOND)=301.757 E(ANGL)=225.090 | | E(DIHE)=664.839 E(IMPR)=87.537 E(VDW )=615.041 E(ELEC)=-15767.697 | | E(HARM)=3.251 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=11.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13883.788 grad(E)=2.260 E(BOND)=314.256 E(ANGL)=229.427 | | E(DIHE)=663.298 E(IMPR)=87.213 E(VDW )=617.118 E(ELEC)=-15813.518 | | E(HARM)=5.983 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=11.023 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13884.374 grad(E)=2.612 E(BOND)=319.462 E(ANGL)=230.846 | | E(DIHE)=663.045 E(IMPR)=87.190 E(VDW )=617.543 E(ELEC)=-15821.276 | | E(HARM)=6.561 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=10.891 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13918.373 grad(E)=2.476 E(BOND)=338.410 E(ANGL)=232.577 | | E(DIHE)=661.752 E(IMPR)=87.651 E(VDW )=625.111 E(ELEC)=-15886.852 | | E(HARM)=11.284 E(CDIH)=1.318 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13919.951 grad(E)=3.058 E(BOND)=349.054 E(ANGL)=234.299 | | E(DIHE)=661.416 E(IMPR)=87.840 E(VDW )=627.301 E(ELEC)=-15904.430 | | E(HARM)=12.840 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=10.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13961.732 grad(E)=2.425 E(BOND)=356.014 E(ANGL)=230.685 | | E(DIHE)=659.381 E(IMPR)=88.166 E(VDW )=638.218 E(ELEC)=-15968.395 | | E(HARM)=21.927 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=9.916 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13963.142 grad(E)=2.886 E(BOND)=362.993 E(ANGL)=231.407 | | E(DIHE)=658.940 E(IMPR)=88.306 E(VDW )=640.850 E(ELEC)=-15982.642 | | E(HARM)=24.359 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=9.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13996.570 grad(E)=3.215 E(BOND)=364.239 E(ANGL)=234.859 | | E(DIHE)=657.331 E(IMPR)=90.351 E(VDW )=655.777 E(ELEC)=-16049.808 | | E(HARM)=38.280 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=9.545 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13997.170 grad(E)=2.824 E(BOND)=360.758 E(ANGL)=233.649 | | E(DIHE)=657.513 E(IMPR)=90.085 E(VDW )=653.919 E(ELEC)=-16041.883 | | E(HARM)=36.441 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=9.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-14029.136 grad(E)=2.592 E(BOND)=347.235 E(ANGL)=239.161 | | E(DIHE)=656.410 E(IMPR)=90.879 E(VDW )=666.359 E(ELEC)=-16091.089 | | E(HARM)=50.307 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=9.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14029.156 grad(E)=2.529 E(BOND)=346.982 E(ANGL)=238.888 | | E(DIHE)=656.435 E(IMPR)=90.855 E(VDW )=666.043 E(ELEC)=-16089.900 | | E(HARM)=49.941 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=9.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-14057.793 grad(E)=2.112 E(BOND)=322.138 E(ANGL)=236.935 | | E(DIHE)=655.433 E(IMPR)=91.336 E(VDW )=674.588 E(ELEC)=-16111.513 | | E(HARM)=62.058 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=9.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-14058.233 grad(E)=2.380 E(BOND)=321.265 E(ANGL)=237.323 | | E(DIHE)=655.299 E(IMPR)=91.424 E(VDW )=675.860 E(ELEC)=-16114.567 | | E(HARM)=63.902 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=9.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14084.769 grad(E)=2.427 E(BOND)=313.426 E(ANGL)=240.177 | | E(DIHE)=654.048 E(IMPR)=90.751 E(VDW )=685.637 E(ELEC)=-16156.766 | | E(HARM)=77.345 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=9.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14084.790 grad(E)=2.497 E(BOND)=313.745 E(ANGL)=240.415 | | E(DIHE)=654.013 E(IMPR)=90.736 E(VDW )=685.939 E(ELEC)=-16158.010 | | E(HARM)=77.768 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=9.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14111.429 grad(E)=2.450 E(BOND)=318.012 E(ANGL)=240.252 | | E(DIHE)=652.932 E(IMPR)=90.145 E(VDW )=695.988 E(ELEC)=-16211.871 | | E(HARM)=92.863 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=8.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14111.430 grad(E)=2.455 E(BOND)=318.062 E(ANGL)=240.261 | | E(DIHE)=652.930 E(IMPR)=90.144 E(VDW )=696.010 E(ELEC)=-16211.983 | | E(HARM)=92.896 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=8.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14139.018 grad(E)=2.285 E(BOND)=327.218 E(ANGL)=236.759 | | E(DIHE)=651.533 E(IMPR)=89.307 E(VDW )=705.827 E(ELEC)=-16268.852 | | E(HARM)=108.522 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=8.825 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14139.177 grad(E)=2.461 E(BOND)=329.441 E(ANGL)=236.908 | | E(DIHE)=651.423 E(IMPR)=89.257 E(VDW )=706.683 E(ELEC)=-16273.519 | | E(HARM)=109.886 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=8.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14165.771 grad(E)=2.594 E(BOND)=356.761 E(ANGL)=241.308 | | E(DIHE)=649.714 E(IMPR)=88.767 E(VDW )=715.249 E(ELEC)=-16356.896 | | E(HARM)=127.531 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=9.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14165.821 grad(E)=2.485 E(BOND)=354.797 E(ANGL)=240.899 | | E(DIHE)=649.783 E(IMPR)=88.777 E(VDW )=714.866 E(ELEC)=-16353.424 | | E(HARM)=126.755 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=9.010 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14191.683 grad(E)=2.391 E(BOND)=372.406 E(ANGL)=238.898 | | E(DIHE)=648.283 E(IMPR)=88.573 E(VDW )=723.353 E(ELEC)=-16419.100 | | E(HARM)=144.060 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=9.173 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14191.702 grad(E)=2.328 E(BOND)=371.406 E(ANGL)=238.840 | | E(DIHE)=648.322 E(IMPR)=88.572 E(VDW )=723.113 E(ELEC)=-16417.365 | | E(HARM)=143.579 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=9.166 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14216.681 grad(E)=2.332 E(BOND)=364.246 E(ANGL)=234.674 | | E(DIHE)=646.701 E(IMPR)=87.879 E(VDW )=731.316 E(ELEC)=-16452.498 | | E(HARM)=158.578 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=9.574 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14216.921 grad(E)=2.571 E(BOND)=365.282 E(ANGL)=234.632 | | E(DIHE)=646.529 E(IMPR)=87.835 E(VDW )=732.260 E(ELEC)=-16456.310 | | E(HARM)=160.288 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=9.629 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14244.218 grad(E)=2.074 E(BOND)=347.310 E(ANGL)=239.390 | | E(DIHE)=644.574 E(IMPR)=87.880 E(VDW )=742.505 E(ELEC)=-16497.179 | | E(HARM)=177.690 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=10.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14244.382 grad(E)=2.237 E(BOND)=347.285 E(ANGL)=240.232 | | E(DIHE)=644.414 E(IMPR)=87.913 E(VDW )=743.424 E(ELEC)=-16500.626 | | E(HARM)=179.235 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=10.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14263.071 grad(E)=2.167 E(BOND)=330.203 E(ANGL)=242.522 | | E(DIHE)=642.928 E(IMPR)=87.908 E(VDW )=752.122 E(ELEC)=-16526.087 | | E(HARM)=193.986 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=10.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14263.246 grad(E)=1.970 E(BOND)=330.334 E(ANGL)=242.020 | | E(DIHE)=643.055 E(IMPR)=87.889 E(VDW )=751.317 E(ELEC)=-16523.841 | | E(HARM)=192.637 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=10.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14281.371 grad(E)=1.685 E(BOND)=322.401 E(ANGL)=241.654 | | E(DIHE)=641.858 E(IMPR)=88.709 E(VDW )=753.975 E(ELEC)=-16545.416 | | E(HARM)=202.711 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=10.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14282.463 grad(E)=2.127 E(BOND)=323.261 E(ANGL)=242.305 | | E(DIHE)=641.492 E(IMPR)=89.013 E(VDW )=754.912 E(ELEC)=-16552.205 | | E(HARM)=206.013 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=10.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14301.482 grad(E)=1.915 E(BOND)=332.761 E(ANGL)=250.225 | | E(DIHE)=639.626 E(IMPR)=90.422 E(VDW )=755.406 E(ELEC)=-16602.346 | | E(HARM)=219.715 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=10.886 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73222 1.58775 -24.14973 velocity [A/ps] : 0.00920 -0.02104 0.00004 ang. mom. [amu A/ps] : 123828.69614 -69139.75725 104545.29070 kin. ener. [Kcal/mol] : 0.15655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73222 1.58775 -24.14973 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)=-13079.888 E(kin)=1441.309 temperature=97.271 | | Etotal =-14521.197 grad(E)=2.010 E(BOND)=332.761 E(ANGL)=250.225 | | E(DIHE)=639.626 E(IMPR)=90.422 E(VDW )=755.406 E(ELEC)=-16602.346 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=10.886 | | 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 478648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11653.818 E(kin)=1292.975 temperature=87.260 | | Etotal =-12946.793 grad(E)=16.697 E(BOND)=809.263 E(ANGL)=589.099 | | E(DIHE)=631.341 E(IMPR)=121.832 E(VDW )=719.800 E(ELEC)=-16315.857 | | E(HARM)=476.884 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=17.280 | | 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)=-12196.215 E(kin)=1252.275 temperature=84.513 | | Etotal =-13448.490 grad(E)=13.680 E(BOND)=629.699 E(ANGL)=478.622 | | E(DIHE)=636.008 E(IMPR)=103.012 E(VDW )=776.132 E(ELEC)=-16454.455 | | E(HARM)=365.597 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=13.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=445.270 E(kin)=148.825 temperature=10.044 | | Etotal =364.229 grad(E)=2.400 E(BOND)=82.847 E(ANGL)=75.865 | | E(DIHE)=3.126 E(IMPR)=7.838 E(VDW )=35.941 E(ELEC)=116.251 | | E(HARM)=164.591 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=2.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11838.559 E(kin)=1490.647 temperature=100.601 | | Etotal =-13329.206 grad(E)=15.832 E(BOND)=650.420 E(ANGL)=580.163 | | E(DIHE)=626.859 E(IMPR)=128.346 E(VDW )=817.107 E(ELEC)=-16600.046 | | E(HARM)=449.257 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=14.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11717.070 E(kin)=1519.431 temperature=102.543 | | Etotal =-13236.501 grad(E)=15.014 E(BOND)=676.952 E(ANGL)=539.323 | | E(DIHE)=626.341 E(IMPR)=127.332 E(VDW )=767.924 E(ELEC)=-16481.100 | | E(HARM)=488.619 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=14.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.016 E(kin)=105.605 temperature=7.127 | | Etotal =124.255 grad(E)=1.581 E(BOND)=73.520 E(ANGL)=56.400 | | E(DIHE)=2.684 E(IMPR)=2.020 E(VDW )=24.911 E(ELEC)=89.825 | | E(HARM)=29.011 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=1.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11956.643 E(kin)=1385.853 temperature=93.528 | | Etotal =-13342.495 grad(E)=14.347 E(BOND)=653.326 E(ANGL)=508.972 | | E(DIHE)=631.175 E(IMPR)=115.172 E(VDW )=772.028 E(ELEC)=-16467.777 | | E(HARM)=427.108 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=14.080 | | 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 100 steps ----------------------- | E(kin)+E(total)=398.297 E(kin)=185.725 temperature=12.534 | | Etotal =292.037 grad(E)=2.139 E(BOND)=81.808 E(ANGL)=73.413 | | E(DIHE)=5.643 E(IMPR)=13.439 E(VDW )=31.193 E(ELEC)=104.732 | | E(HARM)=133.227 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=1.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11850.128 E(kin)=1554.014 temperature=104.877 | | Etotal =-13404.142 grad(E)=13.668 E(BOND)=624.155 E(ANGL)=469.220 | | E(DIHE)=634.044 E(IMPR)=123.678 E(VDW )=750.900 E(ELEC)=-16461.829 | | E(HARM)=438.282 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=12.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11843.699 E(kin)=1485.526 temperature=100.255 | | Etotal =-13329.225 grad(E)=14.635 E(BOND)=658.886 E(ANGL)=520.557 | | E(DIHE)=630.386 E(IMPR)=121.913 E(VDW )=791.672 E(ELEC)=-16508.233 | | E(HARM)=437.766 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=13.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.058 E(kin)=85.325 temperature=5.758 | | Etotal =82.213 grad(E)=1.271 E(BOND)=65.683 E(ANGL)=40.668 | | E(DIHE)=3.074 E(IMPR)=2.101 E(VDW )=26.359 E(ELEC)=39.693 | | E(HARM)=5.653 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=0.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11918.995 E(kin)=1419.077 temperature=95.770 | | Etotal =-13338.072 grad(E)=14.443 E(BOND)=655.179 E(ANGL)=512.834 | | E(DIHE)=630.912 E(IMPR)=117.419 E(VDW )=778.576 E(ELEC)=-16481.262 | | E(HARM)=430.661 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=13.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=329.624 E(kin)=166.224 temperature=11.218 | | Etotal =243.206 grad(E)=1.899 E(BOND)=76.855 E(ANGL)=64.607 | | E(DIHE)=4.952 E(IMPR)=11.488 E(VDW )=31.081 E(ELEC)=90.562 | | E(HARM)=108.945 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=1.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11909.441 E(kin)=1431.633 temperature=96.618 | | Etotal =-13341.074 grad(E)=14.866 E(BOND)=661.679 E(ANGL)=501.366 | | E(DIHE)=646.224 E(IMPR)=110.278 E(VDW )=786.876 E(ELEC)=-16488.627 | | E(HARM)=424.624 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=11.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11883.866 E(kin)=1490.400 temperature=100.584 | | Etotal =-13374.266 grad(E)=14.575 E(BOND)=647.204 E(ANGL)=497.606 | | E(DIHE)=640.814 E(IMPR)=119.602 E(VDW )=766.632 E(ELEC)=-16500.016 | | E(HARM)=437.624 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=12.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.375 E(kin)=61.435 temperature=4.146 | | Etotal =58.505 grad(E)=0.764 E(BOND)=56.922 E(ANGL)=25.360 | | E(DIHE)=3.875 E(IMPR)=4.041 E(VDW )=10.090 E(ELEC)=31.493 | | E(HARM)=9.150 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=1.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11910.212 E(kin)=1436.908 temperature=96.974 | | Etotal =-13347.120 grad(E)=14.476 E(BOND)=653.185 E(ANGL)=509.027 | | E(DIHE)=633.387 E(IMPR)=117.965 E(VDW )=775.590 E(ELEC)=-16485.951 | | E(HARM)=432.402 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=13.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=285.958 E(kin)=150.400 temperature=10.150 | | Etotal =213.221 grad(E)=1.689 E(BOND)=72.470 E(ANGL)=57.748 | | E(DIHE)=6.366 E(IMPR)=10.196 E(VDW )=27.869 E(ELEC)=80.405 | | E(HARM)=94.508 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=1.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73619 1.58960 -24.15084 velocity [A/ps] : 0.07214 -0.00163 -0.01741 ang. mom. [amu A/ps] :-185678.33991 154064.11090 62012.36365 kin. ener. [Kcal/mol] : 1.63649 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73619 1.58960 -24.15084 velocity [A/ps] : 0.03289 0.01735 0.01086 ang. mom. [amu A/ps] : -4726.85424 -64401.19122 -3606.30405 kin. ener. [Kcal/mol] : 0.44579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73619 1.58960 -24.15084 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)=-10812.373 E(kin)=2953.325 temperature=199.313 | | Etotal =-13765.698 grad(E)=14.578 E(BOND)=661.679 E(ANGL)=501.366 | | E(DIHE)=646.224 E(IMPR)=110.278 E(VDW )=786.876 E(ELEC)=-16488.627 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=11.985 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8863.522 E(kin)=2786.241 temperature=188.037 | | Etotal =-11649.763 grad(E)=23.910 E(BOND)=1276.000 E(ANGL)=925.107 | | E(DIHE)=634.569 E(IMPR)=133.901 E(VDW )=716.653 E(ELEC)=-16232.938 | | E(HARM)=873.310 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=17.679 | | 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)=-9630.263 E(kin)=2646.223 temperature=178.588 | | Etotal =-12276.486 grad(E)=21.472 E(BOND)=1050.077 E(ANGL)=802.100 | | E(DIHE)=642.528 E(IMPR)=125.202 E(VDW )=808.446 E(ELEC)=-16424.204 | | E(HARM)=698.176 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=15.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=623.734 E(kin)=182.078 temperature=12.288 | | Etotal =520.037 grad(E)=1.930 E(BOND)=100.067 E(ANGL)=100.076 | | E(DIHE)=3.098 E(IMPR)=9.751 E(VDW )=62.894 E(ELEC)=141.009 | | E(HARM)=302.611 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=3.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8908.273 E(kin)=2977.784 temperature=200.964 | | Etotal =-11886.057 grad(E)=23.918 E(BOND)=1140.054 E(ANGL)=969.418 | | E(DIHE)=629.690 E(IMPR)=141.714 E(VDW )=886.706 E(ELEC)=-16466.276 | | E(HARM)=782.814 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=26.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8847.812 E(kin)=2977.043 temperature=200.914 | | Etotal =-11824.855 grad(E)=23.079 E(BOND)=1147.988 E(ANGL)=901.286 | | E(DIHE)=632.394 E(IMPR)=135.906 E(VDW )=797.708 E(ELEC)=-16296.424 | | E(HARM)=832.559 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=18.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.993 E(kin)=103.403 temperature=6.978 | | Etotal =106.602 grad(E)=1.107 E(BOND)=79.164 E(ANGL)=63.970 | | E(DIHE)=3.170 E(IMPR)=3.551 E(VDW )=45.500 E(ELEC)=84.001 | | E(HARM)=28.572 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=3.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9239.038 E(kin)=2811.633 temperature=189.751 | | Etotal =-12050.671 grad(E)=22.275 E(BOND)=1099.033 E(ANGL)=851.693 | | E(DIHE)=637.461 E(IMPR)=130.554 E(VDW )=803.077 E(ELEC)=-16360.314 | | E(HARM)=765.367 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=16.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=589.868 E(kin)=221.997 temperature=14.982 | | Etotal =438.057 grad(E)=1.767 E(BOND)=102.649 E(ANGL)=97.535 | | E(DIHE)=5.958 E(IMPR)=9.082 E(VDW )=55.152 E(ELEC)=132.483 | | E(HARM)=225.188 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=3.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8943.000 E(kin)=2995.902 temperature=202.187 | | Etotal =-11938.902 grad(E)=22.826 E(BOND)=1105.695 E(ANGL)=842.910 | | E(DIHE)=636.937 E(IMPR)=133.860 E(VDW )=738.235 E(ELEC)=-16210.325 | | E(HARM)=788.979 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=18.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8943.207 E(kin)=2969.156 temperature=200.382 | | Etotal =-11912.364 grad(E)=22.850 E(BOND)=1125.739 E(ANGL)=879.438 | | E(DIHE)=633.480 E(IMPR)=130.324 E(VDW )=818.295 E(ELEC)=-16310.617 | | E(HARM)=789.178 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=16.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.344 E(kin)=84.328 temperature=5.691 | | Etotal =82.539 grad(E)=0.919 E(BOND)=64.939 E(ANGL)=47.941 | | E(DIHE)=2.144 E(IMPR)=6.216 E(VDW )=54.571 E(ELEC)=54.294 | | E(HARM)=18.748 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=4.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9140.427 E(kin)=2864.141 temperature=193.295 | | Etotal =-12004.568 grad(E)=22.467 E(BOND)=1107.935 E(ANGL)=860.941 | | E(DIHE)=636.134 E(IMPR)=130.478 E(VDW )=808.150 E(ELEC)=-16343.749 | | E(HARM)=773.304 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=16.675 | | 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 150 steps ----------------------- | E(kin)+E(total)=501.509 E(kin)=201.841 temperature=13.622 | | Etotal =366.676 grad(E)=1.561 E(BOND)=92.675 E(ANGL)=85.319 | | E(DIHE)=5.359 E(IMPR)=8.239 E(VDW )=55.426 E(ELEC)=115.034 | | E(HARM)=184.525 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=3.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9024.152 E(kin)=3052.146 temperature=205.983 | | Etotal =-12076.298 grad(E)=21.816 E(BOND)=1065.527 E(ANGL)=816.197 | | E(DIHE)=645.070 E(IMPR)=127.308 E(VDW )=834.135 E(ELEC)=-16307.731 | | E(HARM)=717.612 E(CDIH)=8.417 E(NCS )=0.000 E(NOE )=17.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8979.553 E(kin)=2978.249 temperature=200.996 | | Etotal =-11957.802 grad(E)=22.756 E(BOND)=1120.392 E(ANGL)=872.581 | | E(DIHE)=638.182 E(IMPR)=129.912 E(VDW )=798.126 E(ELEC)=-16317.122 | | E(HARM)=776.304 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=17.384 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.229 E(kin)=59.215 temperature=3.996 | | Etotal =62.233 grad(E)=0.669 E(BOND)=63.614 E(ANGL)=35.807 | | E(DIHE)=3.475 E(IMPR)=2.680 E(VDW )=32.673 E(ELEC)=55.031 | | E(HARM)=23.630 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=2.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9100.209 E(kin)=2892.668 temperature=195.220 | | Etotal =-11992.877 grad(E)=22.539 E(BOND)=1111.049 E(ANGL)=863.851 | | E(DIHE)=636.646 E(IMPR)=130.336 E(VDW )=805.644 E(ELEC)=-16337.092 | | E(HARM)=774.054 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=16.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=439.975 E(kin)=184.046 temperature=12.421 | | Etotal =319.713 grad(E)=1.398 E(BOND)=86.500 E(ANGL)=76.193 | | E(DIHE)=5.034 E(IMPR)=7.264 E(VDW )=50.889 E(ELEC)=103.993 | | E(HARM)=160.245 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=3.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73386 1.58555 -24.15339 velocity [A/ps] : 0.00787 0.04347 -0.00076 ang. mom. [amu A/ps] : -7615.74246 -85740.23838 14896.92183 kin. ener. [Kcal/mol] : 0.57975 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73386 1.58555 -24.15339 velocity [A/ps] : -0.03787 0.01605 -0.01906 ang. mom. [amu A/ps] : -65219.68282 39243.04581 -30330.79099 kin. ener. [Kcal/mol] : 0.61042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73386 1.58555 -24.15339 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)=-8279.879 E(kin)=4514.031 temperature=304.642 | | Etotal =-12793.910 grad(E)=21.439 E(BOND)=1065.527 E(ANGL)=816.197 | | E(DIHE)=645.070 E(IMPR)=127.308 E(VDW )=834.135 E(ELEC)=-16307.731 | | E(HARM)=0.000 E(CDIH)=8.417 E(NCS )=0.000 E(NOE )=17.168 | | 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 479268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5807.339 E(kin)=4253.136 temperature=287.035 | | Etotal =-10060.475 grad(E)=29.454 E(BOND)=1798.351 E(ANGL)=1206.088 | | E(DIHE)=651.664 E(IMPR)=148.624 E(VDW )=705.635 E(ELEC)=-15830.069 | | E(HARM)=1236.186 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=17.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6822.987 E(kin)=4038.060 temperature=272.520 | | Etotal =-10861.047 grad(E)=27.110 E(BOND)=1513.459 E(ANGL)=1113.908 | | E(DIHE)=643.272 E(IMPR)=136.548 E(VDW )=808.793 E(ELEC)=-16090.564 | | E(HARM)=984.123 E(CDIH)=7.440 E(NCS )=0.000 E(NOE )=21.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=820.090 E(kin)=216.116 temperature=14.585 | | Etotal =708.252 grad(E)=1.693 E(BOND)=134.306 E(ANGL)=91.384 | | E(DIHE)=4.754 E(IMPR)=4.958 E(VDW )=72.395 E(ELEC)=184.778 | | E(HARM)=425.602 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=2.960 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5863.056 E(kin)=4479.776 temperature=302.330 | | Etotal =-10342.832 grad(E)=29.165 E(BOND)=1617.807 E(ANGL)=1294.834 | | E(DIHE)=641.038 E(IMPR)=143.140 E(VDW )=968.266 E(ELEC)=-16223.084 | | E(HARM)=1178.777 E(CDIH)=11.633 E(NCS )=0.000 E(NOE )=24.756 | | 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)=-5831.791 E(kin)=4461.079 temperature=301.068 | | Etotal =-10292.870 grad(E)=28.751 E(BOND)=1652.236 E(ANGL)=1216.919 | | E(DIHE)=646.176 E(IMPR)=146.263 E(VDW )=799.116 E(ELEC)=-15926.906 | | E(HARM)=1147.597 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.566 E(kin)=94.313 temperature=6.365 | | Etotal =92.967 grad(E)=0.682 E(BOND)=81.473 E(ANGL)=54.682 | | E(DIHE)=3.448 E(IMPR)=4.012 E(VDW )=97.160 E(ELEC)=143.899 | | E(HARM)=20.410 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=3.653 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6327.389 E(kin)=4249.569 temperature=286.794 | | Etotal =-10576.959 grad(E)=27.931 E(BOND)=1582.847 E(ANGL)=1165.413 | | E(DIHE)=644.724 E(IMPR)=141.406 E(VDW )=803.954 E(ELEC)=-16008.735 | | E(HARM)=1065.860 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=20.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=763.085 E(kin)=269.327 temperature=18.176 | | Etotal =579.515 grad(E)=1.529 E(BOND)=130.969 E(ANGL)=91.233 | | E(DIHE)=4.399 E(IMPR)=6.629 E(VDW )=85.813 E(ELEC)=184.718 | | E(HARM)=312.182 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=3.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5872.110 E(kin)=4381.136 temperature=295.673 | | Etotal =-10253.247 grad(E)=28.910 E(BOND)=1652.061 E(ANGL)=1270.041 | | E(DIHE)=637.633 E(IMPR)=142.954 E(VDW )=798.202 E(ELEC)=-15932.199 | | E(HARM)=1149.322 E(CDIH)=7.763 E(NCS )=0.000 E(NOE )=20.976 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5905.228 E(kin)=4443.427 temperature=299.877 | | Etotal =-10348.655 grad(E)=28.572 E(BOND)=1635.785 E(ANGL)=1226.308 | | E(DIHE)=637.483 E(IMPR)=141.654 E(VDW )=879.949 E(ELEC)=-16041.183 | | E(HARM)=1140.332 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=22.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.927 E(kin)=77.214 temperature=5.211 | | Etotal =76.471 grad(E)=0.586 E(BOND)=69.555 E(ANGL)=50.817 | | E(DIHE)=2.259 E(IMPR)=2.514 E(VDW )=54.122 E(ELEC)=82.369 | | E(HARM)=16.521 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=4.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6186.669 E(kin)=4314.189 temperature=291.155 | | Etotal =-10500.857 grad(E)=28.144 E(BOND)=1600.493 E(ANGL)=1185.712 | | E(DIHE)=642.310 E(IMPR)=141.488 E(VDW )=829.286 E(ELEC)=-16019.551 | | E(HARM)=1090.684 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=20.855 | | 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 150 steps ----------------------- | E(kin)+E(total)=654.140 E(kin)=242.274 temperature=16.351 | | Etotal =487.262 grad(E)=1.329 E(BOND)=116.921 E(ANGL)=85.052 | | E(DIHE)=5.124 E(IMPR)=5.605 E(VDW )=84.670 E(ELEC)=158.880 | | E(HARM)=257.479 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=4.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5937.379 E(kin)=4632.410 temperature=312.631 | | Etotal =-10569.789 grad(E)=27.184 E(BOND)=1569.617 E(ANGL)=1117.328 | | E(DIHE)=646.241 E(IMPR)=140.875 E(VDW )=846.496 E(ELEC)=-15983.470 | | E(HARM)=1068.454 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=18.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5864.343 E(kin)=4461.578 temperature=301.102 | | Etotal =-10325.920 grad(E)=28.597 E(BOND)=1633.441 E(ANGL)=1216.108 | | E(DIHE)=639.151 E(IMPR)=148.403 E(VDW )=778.793 E(ELEC)=-15910.922 | | E(HARM)=1142.142 E(CDIH)=8.473 E(NCS )=0.000 E(NOE )=18.491 | | 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)=21.480 E(kin)=80.953 temperature=5.463 | | Etotal =89.516 grad(E)=0.779 E(BOND)=67.264 E(ANGL)=46.337 | | E(DIHE)=3.451 E(IMPR)=3.097 E(VDW )=32.199 E(ELEC)=47.035 | | E(HARM)=31.024 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=2.195 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6106.087 E(kin)=4351.036 temperature=293.642 | | Etotal =-10457.123 grad(E)=28.258 E(BOND)=1608.730 E(ANGL)=1193.311 | | E(DIHE)=641.520 E(IMPR)=143.217 E(VDW )=816.662 E(ELEC)=-15992.394 | | E(HARM)=1103.548 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=20.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=583.541 E(kin)=223.011 temperature=15.051 | | Etotal =431.056 grad(E)=1.230 E(BOND)=107.646 E(ANGL)=78.328 | | E(DIHE)=4.954 E(IMPR)=5.910 E(VDW )=78.192 E(ELEC)=147.301 | | E(HARM)=224.630 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73038 1.58689 -24.15612 velocity [A/ps] : 0.01090 -0.01571 0.02664 ang. mom. [amu A/ps] :-111743.72937-109085.79596 -61211.50355 kin. ener. [Kcal/mol] : 0.31946 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73038 1.58689 -24.15612 velocity [A/ps] : 0.05048 0.00730 0.02370 ang. mom. [amu A/ps] : -31274.59310 11291.67560 -36731.48005 kin. ener. [Kcal/mol] : 0.93965 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73038 1.58689 -24.15612 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)=-5757.226 E(kin)=5881.017 temperature=396.897 | | Etotal =-11638.243 grad(E)=26.688 E(BOND)=1569.617 E(ANGL)=1117.328 | | E(DIHE)=646.241 E(IMPR)=140.875 E(VDW )=846.496 E(ELEC)=-15983.470 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=18.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2783.761 E(kin)=5783.111 temperature=390.290 | | Etotal =-8566.871 grad(E)=34.127 E(BOND)=2310.108 E(ANGL)=1585.074 | | E(DIHE)=638.825 E(IMPR)=170.427 E(VDW )=706.133 E(ELEC)=-15636.923 | | E(HARM)=1625.328 E(CDIH)=14.682 E(NCS )=0.000 E(NOE )=19.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4050.541 E(kin)=5440.409 temperature=367.161 | | Etotal =-9490.950 grad(E)=31.990 E(BOND)=2019.539 E(ANGL)=1437.439 | | E(DIHE)=642.923 E(IMPR)=149.309 E(VDW )=796.059 E(ELEC)=-15814.179 | | E(HARM)=1246.714 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=22.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=980.486 E(kin)=225.127 temperature=15.193 | | Etotal =864.897 grad(E)=1.655 E(BOND)=156.327 E(ANGL)=126.955 | | E(DIHE)=3.128 E(IMPR)=10.414 E(VDW )=55.728 E(ELEC)=136.942 | | E(HARM)=553.727 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=4.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2898.605 E(kin)=5857.665 temperature=395.321 | | Etotal =-8756.270 grad(E)=34.747 E(BOND)=2279.303 E(ANGL)=1628.671 | | E(DIHE)=642.383 E(IMPR)=169.004 E(VDW )=911.779 E(ELEC)=-15874.148 | | E(HARM)=1457.361 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=20.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2804.445 E(kin)=5950.105 temperature=401.560 | | Etotal =-8754.550 grad(E)=33.868 E(BOND)=2213.759 E(ANGL)=1594.599 | | E(DIHE)=640.771 E(IMPR)=169.617 E(VDW )=802.929 E(ELEC)=-15685.553 | | E(HARM)=1474.949 E(CDIH)=12.669 E(NCS )=0.000 E(NOE )=21.712 | | 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)=40.955 E(kin)=107.958 temperature=7.286 | | Etotal =118.075 grad(E)=0.898 E(BOND)=69.420 E(ANGL)=68.167 | | E(DIHE)=2.815 E(IMPR)=3.910 E(VDW )=63.427 E(ELEC)=90.946 | | E(HARM)=38.352 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=2.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3427.493 E(kin)=5695.257 temperature=384.360 | | Etotal =-9122.750 grad(E)=32.929 E(BOND)=2116.649 E(ANGL)=1516.019 | | E(DIHE)=641.847 E(IMPR)=159.463 E(VDW )=799.494 E(ELEC)=-15749.866 | | E(HARM)=1360.831 E(CDIH)=10.688 E(NCS )=0.000 E(NOE )=22.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=932.580 E(kin)=310.026 temperature=20.923 | | Etotal =718.725 grad(E)=1.629 E(BOND)=155.110 E(ANGL)=128.674 | | E(DIHE)=3.164 E(IMPR)=12.844 E(VDW )=59.800 E(ELEC)=132.847 | | E(HARM)=408.736 E(CDIH)=3.387 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 | ------------------------------------------------------------------------------- NBONDS: found 479583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2826.156 E(kin)=5898.866 temperature=398.102 | | Etotal =-8725.022 grad(E)=33.586 E(BOND)=2157.455 E(ANGL)=1530.602 | | E(DIHE)=642.853 E(IMPR)=165.741 E(VDW )=815.527 E(ELEC)=-15507.564 | | E(HARM)=1441.256 E(CDIH)=10.597 E(NCS )=0.000 E(NOE )=18.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2921.397 E(kin)=5913.478 temperature=399.088 | | Etotal =-8834.875 grad(E)=33.655 E(BOND)=2186.850 E(ANGL)=1548.823 | | E(DIHE)=639.364 E(IMPR)=165.802 E(VDW )=831.978 E(ELEC)=-15662.620 | | E(HARM)=1421.545 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=23.445 | | 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)=31.997 E(kin)=83.875 temperature=5.661 | | Etotal =96.691 grad(E)=0.657 E(BOND)=55.137 E(ANGL)=58.792 | | E(DIHE)=2.744 E(IMPR)=6.440 E(VDW )=63.818 E(ELEC)=120.411 | | E(HARM)=19.293 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=2.871 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3258.794 E(kin)=5767.997 temperature=389.270 | | Etotal =-9026.792 grad(E)=33.171 E(BOND)=2140.049 E(ANGL)=1526.954 | | E(DIHE)=641.020 E(IMPR)=161.576 E(VDW )=810.322 E(ELEC)=-15720.784 | | E(HARM)=1381.069 E(CDIH)=10.438 E(NCS )=0.000 E(NOE )=22.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=798.162 E(kin)=277.498 temperature=18.728 | | Etotal =604.905 grad(E)=1.425 E(BOND)=134.714 E(ANGL)=111.487 | | E(DIHE)=3.249 E(IMPR)=11.521 E(VDW )=63.057 E(ELEC)=135.241 | | E(HARM)=335.141 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=3.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2928.635 E(kin)=6105.863 temperature=412.071 | | Etotal =-9034.499 grad(E)=32.608 E(BOND)=2106.400 E(ANGL)=1462.671 | | E(DIHE)=640.081 E(IMPR)=162.782 E(VDW )=900.878 E(ELEC)=-15724.737 | | E(HARM)=1376.059 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=29.987 | | 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)=-2872.669 E(kin)=5949.586 temperature=401.525 | | Etotal =-8822.255 grad(E)=33.636 E(BOND)=2189.642 E(ANGL)=1550.656 | | E(DIHE)=638.718 E(IMPR)=161.007 E(VDW )=801.451 E(ELEC)=-15638.133 | | E(HARM)=1438.047 E(CDIH)=11.436 E(NCS )=0.000 E(NOE )=24.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.149 E(kin)=78.845 temperature=5.321 | | Etotal =87.299 grad(E)=0.688 E(BOND)=63.408 E(ANGL)=53.923 | | E(DIHE)=2.578 E(IMPR)=3.072 E(VDW )=49.510 E(ELEC)=71.565 | | E(HARM)=20.777 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=5.319 | | 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)=-3162.263 E(kin)=5813.395 temperature=392.333 | | Etotal =-8975.658 grad(E)=33.287 E(BOND)=2152.447 E(ANGL)=1532.879 | | E(DIHE)=640.444 E(IMPR)=161.434 E(VDW )=808.104 E(ELEC)=-15700.121 | | E(HARM)=1395.314 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=23.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=711.392 E(kin)=255.911 temperature=17.271 | | Etotal =533.087 grad(E)=1.297 E(BOND)=122.789 E(ANGL)=100.768 | | E(DIHE)=3.251 E(IMPR)=10.098 E(VDW )=60.081 E(ELEC)=127.588 | | E(HARM)=291.473 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=4.293 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73509 1.58700 -24.15993 velocity [A/ps] : -0.00576 -0.05288 -0.01128 ang. mom. [amu A/ps] :-313822.35307 -29414.57839-115939.35426 kin. ener. [Kcal/mol] : 0.87811 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73509 1.58700 -24.15993 velocity [A/ps] : -0.03042 -0.00731 -0.02151 ang. mom. [amu A/ps] : 141780.07323 163961.08511 -13636.13610 kin. ener. [Kcal/mol] : 0.42817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73509 1.58700 -24.15993 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)=-3089.153 E(kin)=7321.405 temperature=494.106 | | Etotal =-10410.558 grad(E)=32.086 E(BOND)=2106.400 E(ANGL)=1462.671 | | E(DIHE)=640.081 E(IMPR)=162.782 E(VDW )=900.878 E(ELEC)=-15724.737 | | E(HARM)=0.000 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=29.987 | | 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 479699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=300.037 E(kin)=7248.082 temperature=489.157 | | Etotal =-6948.045 grad(E)=38.458 E(BOND)=2641.564 E(ANGL)=1983.100 | | E(DIHE)=652.209 E(IMPR)=182.283 E(VDW )=629.754 E(ELEC)=-15047.876 | | E(HARM)=1983.837 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=19.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1226.192 E(kin)=6853.897 temperature=462.555 | | Etotal =-8080.089 grad(E)=36.382 E(BOND)=2469.350 E(ANGL)=1790.931 | | E(DIHE)=643.881 E(IMPR)=169.082 E(VDW )=778.748 E(ELEC)=-15462.966 | | E(HARM)=1489.146 E(CDIH)=12.664 E(NCS )=0.000 E(NOE )=29.076 | | 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 50 steps ----------------------- | E(kin)+E(total)=1111.664 E(kin)=236.279 temperature=15.946 | | Etotal =1020.401 grad(E)=1.718 E(BOND)=165.735 E(ANGL)=139.973 | | E(DIHE)=4.357 E(IMPR)=8.332 E(VDW )=123.656 E(ELEC)=230.712 | | E(HARM)=673.160 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=6.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=234.259 E(kin)=7346.579 temperature=495.805 | | Etotal =-7112.319 grad(E)=39.240 E(BOND)=2775.171 E(ANGL)=2057.020 | | E(DIHE)=645.790 E(IMPR)=175.953 E(VDW )=909.594 E(ELEC)=-15448.914 | | E(HARM)=1726.325 E(CDIH)=17.898 E(NCS )=0.000 E(NOE )=28.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=342.750 E(kin)=7424.437 temperature=501.059 | | Etotal =-7081.686 grad(E)=38.387 E(BOND)=2706.872 E(ANGL)=1983.868 | | E(DIHE)=644.502 E(IMPR)=178.728 E(VDW )=771.591 E(ELEC)=-15211.322 | | E(HARM)=1799.604 E(CDIH)=16.275 E(NCS )=0.000 E(NOE )=28.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.492 E(kin)=101.847 temperature=6.873 | | Etotal =119.024 grad(E)=0.792 E(BOND)=58.936 E(ANGL)=75.828 | | E(DIHE)=4.919 E(IMPR)=4.444 E(VDW )=96.088 E(ELEC)=93.765 | | E(HARM)=73.283 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=7.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-441.721 E(kin)=7139.167 temperature=481.807 | | Etotal =-7580.887 grad(E)=37.384 E(BOND)=2588.111 E(ANGL)=1887.400 | | E(DIHE)=644.192 E(IMPR)=173.905 E(VDW )=775.170 E(ELEC)=-15337.144 | | E(HARM)=1644.375 E(CDIH)=14.469 E(NCS )=0.000 E(NOE )=28.635 | | 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 100 steps ----------------------- | E(kin)+E(total)=1111.045 E(kin)=338.348 temperature=22.834 | | Etotal =881.416 grad(E)=1.672 E(BOND)=171.974 E(ANGL)=148.247 | | E(DIHE)=4.657 E(IMPR)=8.237 E(VDW )=110.791 E(ELEC)=216.428 | | E(HARM)=503.342 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=7.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=124.825 E(kin)=7344.999 temperature=495.698 | | Etotal =-7220.175 grad(E)=37.964 E(BOND)=2719.875 E(ANGL)=1965.352 | | E(DIHE)=659.006 E(IMPR)=179.893 E(VDW )=835.100 E(ELEC)=-15352.582 | | E(HARM)=1739.760 E(CDIH)=15.855 E(NCS )=0.000 E(NOE )=17.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=122.560 E(kin)=7423.496 temperature=500.996 | | Etotal =-7300.936 grad(E)=38.010 E(BOND)=2680.425 E(ANGL)=1971.610 | | E(DIHE)=649.575 E(IMPR)=176.974 E(VDW )=853.833 E(ELEC)=-15387.882 | | E(HARM)=1710.771 E(CDIH)=15.388 E(NCS )=0.000 E(NOE )=28.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.791 E(kin)=88.500 temperature=5.973 | | Etotal =90.540 grad(E)=0.679 E(BOND)=47.592 E(ANGL)=71.872 | | E(DIHE)=6.770 E(IMPR)=5.470 E(VDW )=26.589 E(ELEC)=35.430 | | E(HARM)=25.079 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=9.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-253.627 E(kin)=7233.943 temperature=488.203 | | Etotal =-7487.570 grad(E)=37.593 E(BOND)=2618.883 E(ANGL)=1915.470 | | E(DIHE)=645.986 E(IMPR)=174.928 E(VDW )=801.391 E(ELEC)=-15354.057 | | E(HARM)=1666.507 E(CDIH)=14.776 E(NCS )=0.000 E(NOE )=28.547 | | 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 150 steps ----------------------- | E(kin)+E(total)=945.815 E(kin)=311.280 temperature=21.008 | | Etotal =733.538 grad(E)=1.450 E(BOND)=149.551 E(ANGL)=133.975 | | E(DIHE)=6.015 E(IMPR)=7.569 E(VDW )=98.964 E(ELEC)=179.493 | | E(HARM)=412.422 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=7.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=145.888 E(kin)=7647.280 temperature=516.098 | | Etotal =-7501.392 grad(E)=36.744 E(BOND)=2525.777 E(ANGL)=1840.497 | | E(DIHE)=661.339 E(IMPR)=180.787 E(VDW )=838.979 E(ELEC)=-15291.799 | | E(HARM)=1702.553 E(CDIH)=15.060 E(NCS )=0.000 E(NOE )=25.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=159.302 E(kin)=7413.085 temperature=500.293 | | Etotal =-7253.783 grad(E)=38.011 E(BOND)=2661.964 E(ANGL)=1947.069 | | E(DIHE)=657.574 E(IMPR)=177.781 E(VDW )=788.977 E(ELEC)=-15293.651 | | E(HARM)=1763.344 E(CDIH)=13.599 E(NCS )=0.000 E(NOE )=29.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.626 E(kin)=81.795 temperature=5.520 | | Etotal =85.663 grad(E)=0.614 E(BOND)=63.937 E(ANGL)=67.003 | | E(DIHE)=5.208 E(IMPR)=3.133 E(VDW )=34.736 E(ELEC)=42.336 | | E(HARM)=28.796 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-150.395 E(kin)=7278.729 temperature=491.225 | | Etotal =-7429.123 grad(E)=37.697 E(BOND)=2629.653 E(ANGL)=1923.370 | | E(DIHE)=648.883 E(IMPR)=175.641 E(VDW )=798.287 E(ELEC)=-15338.955 | | E(HARM)=1690.716 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=28.800 | | 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)=838.494 E(kin)=283.481 temperature=19.131 | | Etotal =644.703 grad(E)=1.306 E(BOND)=134.700 E(ANGL)=121.538 | | E(DIHE)=7.687 E(IMPR)=6.852 E(VDW )=87.613 E(ELEC)=159.046 | | E(HARM)=359.909 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=7.552 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.02368 -0.02901 0.00598 ang. mom. [amu A/ps] : 349056.69723 351704.22901 134206.13737 kin. ener. [Kcal/mol] : 0.42712 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : -0.04066 -0.02906 0.02843 ang. mom. [amu A/ps] : 132247.07850 220388.35964 -78223.52528 kin. ener. [Kcal/mol] : 0.98194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 479365 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)=-396.134 E(kin)=7485.132 temperature=505.155 | | Etotal =-7881.267 grad(E)=36.297 E(BOND)=2525.777 E(ANGL)=1840.497 | | E(DIHE)=1984.016 E(IMPR)=180.787 E(VDW )=838.979 E(ELEC)=-15291.799 | | E(HARM)=0.000 E(CDIH)=15.060 E(NCS )=0.000 E(NOE )=25.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-261.292 E(kin)=7394.318 temperature=499.026 | | Etotal =-7655.611 grad(E)=36.488 E(BOND)=2500.478 E(ANGL)=2078.439 | | E(DIHE)=1670.668 E(IMPR)=217.014 E(VDW )=632.965 E(ELEC)=-14803.151 | | E(HARM)=0.000 E(CDIH)=16.994 E(NCS )=0.000 E(NOE )=30.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-310.984 E(kin)=7389.121 temperature=498.676 | | Etotal =-7700.106 grad(E)=36.689 E(BOND)=2497.657 E(ANGL)=2046.909 | | E(DIHE)=1791.353 E(IMPR)=198.048 E(VDW )=812.792 E(ELEC)=-15092.016 | | E(HARM)=0.000 E(CDIH)=16.346 E(NCS )=0.000 E(NOE )=28.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.790 E(kin)=97.957 temperature=6.611 | | Etotal =129.475 grad(E)=0.541 E(BOND)=75.634 E(ANGL)=78.919 | | E(DIHE)=89.255 E(IMPR)=14.589 E(VDW )=106.986 E(ELEC)=193.663 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=2.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-473.225 E(kin)=7448.353 temperature=502.673 | | Etotal =-7921.578 grad(E)=36.539 E(BOND)=2405.391 E(ANGL)=2120.373 | | E(DIHE)=1649.954 E(IMPR)=195.892 E(VDW )=459.833 E(ELEC)=-14808.036 | | E(HARM)=0.000 E(CDIH)=15.843 E(NCS )=0.000 E(NOE )=39.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-376.727 E(kin)=7438.929 temperature=502.037 | | Etotal =-7815.657 grad(E)=36.607 E(BOND)=2456.870 E(ANGL)=2122.305 | | E(DIHE)=1644.119 E(IMPR)=198.149 E(VDW )=500.154 E(ELEC)=-14788.324 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=34.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.171 E(kin)=65.182 temperature=4.399 | | Etotal =81.661 grad(E)=0.472 E(BOND)=70.581 E(ANGL)=48.994 | | E(DIHE)=9.993 E(IMPR)=6.339 E(VDW )=53.819 E(ELEC)=36.241 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=4.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-343.856 E(kin)=7414.025 temperature=500.356 | | Etotal =-7757.881 grad(E)=36.648 E(BOND)=2477.263 E(ANGL)=2084.607 | | E(DIHE)=1717.736 E(IMPR)=198.099 E(VDW )=656.473 E(ELEC)=-14940.170 | | E(HARM)=0.000 E(CDIH)=16.266 E(NCS )=0.000 E(NOE )=31.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=86.279 E(kin)=86.847 temperature=5.861 | | Etotal =122.695 grad(E)=0.509 E(BOND)=75.941 E(ANGL)=75.733 | | E(DIHE)=97.225 E(IMPR)=11.248 E(VDW )=177.783 E(ELEC)=206.074 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=4.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-747.278 E(kin)=7509.155 temperature=506.776 | | Etotal =-8256.434 grad(E)=36.142 E(BOND)=2315.819 E(ANGL)=2073.915 | | E(DIHE)=1583.779 E(IMPR)=237.389 E(VDW )=527.892 E(ELEC)=-15045.840 | | E(HARM)=0.000 E(CDIH)=18.302 E(NCS )=0.000 E(NOE )=32.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-587.309 E(kin)=7444.331 temperature=502.402 | | Etotal =-8031.640 grad(E)=36.353 E(BOND)=2429.363 E(ANGL)=2087.760 | | E(DIHE)=1634.627 E(IMPR)=219.146 E(VDW )=532.655 E(ELEC)=-14985.518 | | E(HARM)=0.000 E(CDIH)=16.778 E(NCS )=0.000 E(NOE )=33.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.628 E(kin)=55.933 temperature=3.775 | | Etotal =102.259 grad(E)=0.202 E(BOND)=63.839 E(ANGL)=34.621 | | E(DIHE)=24.372 E(IMPR)=13.728 E(VDW )=37.185 E(ELEC)=56.990 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=7.524 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-425.007 E(kin)=7424.127 temperature=501.038 | | Etotal =-7849.134 grad(E)=36.550 E(BOND)=2461.297 E(ANGL)=2085.658 | | E(DIHE)=1690.033 E(IMPR)=205.114 E(VDW )=615.200 E(ELEC)=-14955.286 | | E(HARM)=0.000 E(CDIH)=16.436 E(NCS )=0.000 E(NOE )=32.414 | | 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)=141.386 E(kin)=79.216 temperature=5.346 | | Etotal =173.712 grad(E)=0.454 E(BOND)=75.584 E(ANGL)=65.003 | | E(DIHE)=89.636 E(IMPR)=15.672 E(VDW )=157.921 E(ELEC)=172.773 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=5.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-921.541 E(kin)=7429.188 temperature=501.380 | | Etotal =-8350.729 grad(E)=36.068 E(BOND)=2368.507 E(ANGL)=2147.944 | | E(DIHE)=1539.352 E(IMPR)=232.258 E(VDW )=669.287 E(ELEC)=-15357.187 | | E(HARM)=0.000 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=37.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-845.394 E(kin)=7428.733 temperature=501.349 | | Etotal =-8274.127 grad(E)=36.085 E(BOND)=2404.898 E(ANGL)=2109.395 | | E(DIHE)=1556.521 E(IMPR)=223.458 E(VDW )=640.726 E(ELEC)=-15262.532 | | E(HARM)=0.000 E(CDIH)=14.196 E(NCS )=0.000 E(NOE )=39.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.026 E(kin)=47.524 temperature=3.207 | | Etotal =60.263 grad(E)=0.261 E(BOND)=53.136 E(ANGL)=30.638 | | E(DIHE)=17.561 E(IMPR)=8.403 E(VDW )=45.590 E(ELEC)=80.696 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=7.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-530.104 E(kin)=7425.279 temperature=501.116 | | Etotal =-7955.382 grad(E)=36.433 E(BOND)=2447.197 E(ANGL)=2091.592 | | E(DIHE)=1656.655 E(IMPR)=209.700 E(VDW )=621.582 E(ELEC)=-15032.098 | | E(HARM)=0.000 E(CDIH)=15.876 E(NCS )=0.000 E(NOE )=34.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=220.248 E(kin)=72.629 temperature=4.902 | | Etotal =239.595 grad(E)=0.460 E(BOND)=74.746 E(ANGL)=59.240 | | E(DIHE)=97.187 E(IMPR)=16.277 E(VDW )=139.090 E(ELEC)=204.245 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=6.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-956.766 E(kin)=7392.822 temperature=498.925 | | Etotal =-8349.588 grad(E)=36.201 E(BOND)=2417.038 E(ANGL)=2087.648 | | E(DIHE)=1562.950 E(IMPR)=244.955 E(VDW )=608.044 E(ELEC)=-15334.856 | | E(HARM)=0.000 E(CDIH)=15.675 E(NCS )=0.000 E(NOE )=48.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-932.649 E(kin)=7412.215 temperature=500.234 | | Etotal =-8344.863 grad(E)=35.952 E(BOND)=2392.307 E(ANGL)=2105.898 | | E(DIHE)=1555.948 E(IMPR)=234.550 E(VDW )=638.079 E(ELEC)=-15331.950 | | E(HARM)=0.000 E(CDIH)=17.865 E(NCS )=0.000 E(NOE )=42.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.504 E(kin)=25.724 temperature=1.736 | | Etotal =27.447 grad(E)=0.108 E(BOND)=45.845 E(ANGL)=41.013 | | E(DIHE)=7.369 E(IMPR)=7.657 E(VDW )=24.554 E(ELEC)=52.341 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=6.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-610.613 E(kin)=7422.666 temperature=500.940 | | Etotal =-8033.279 grad(E)=36.337 E(BOND)=2436.219 E(ANGL)=2094.453 | | E(DIHE)=1636.513 E(IMPR)=214.670 E(VDW )=624.881 E(ELEC)=-15092.068 | | E(HARM)=0.000 E(CDIH)=16.274 E(NCS )=0.000 E(NOE )=35.778 | | 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 250 steps ----------------------- | E(kin)+E(total)=254.465 E(kin)=66.179 temperature=4.466 | | Etotal =265.229 grad(E)=0.457 E(BOND)=73.294 E(ANGL)=56.362 | | E(DIHE)=95.864 E(IMPR)=17.958 E(VDW )=125.064 E(ELEC)=219.788 | | E(HARM)=0.000 E(CDIH)=4.375 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 | ------------------------------------------------------------------------------- NBONDS: found 499993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1157.480 E(kin)=7335.910 temperature=495.085 | | Etotal =-8493.389 grad(E)=35.977 E(BOND)=2397.255 E(ANGL)=2115.762 | | E(DIHE)=1544.107 E(IMPR)=249.549 E(VDW )=527.774 E(ELEC)=-15391.401 | | E(HARM)=0.000 E(CDIH)=27.820 E(NCS )=0.000 E(NOE )=35.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1110.700 E(kin)=7430.708 temperature=501.482 | | Etotal =-8541.407 grad(E)=35.756 E(BOND)=2378.368 E(ANGL)=2067.381 | | E(DIHE)=1563.076 E(IMPR)=238.345 E(VDW )=546.189 E(ELEC)=-15395.854 | | E(HARM)=0.000 E(CDIH)=23.027 E(NCS )=0.000 E(NOE )=38.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.945 E(kin)=47.979 temperature=3.238 | | Etotal =58.277 grad(E)=0.169 E(BOND)=54.414 E(ANGL)=27.672 | | E(DIHE)=13.729 E(IMPR)=5.943 E(VDW )=34.271 E(ELEC)=35.877 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=6.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-693.960 E(kin)=7424.006 temperature=501.030 | | Etotal =-8117.967 grad(E)=36.240 E(BOND)=2426.577 E(ANGL)=2089.941 | | E(DIHE)=1624.274 E(IMPR)=218.616 E(VDW )=611.766 E(ELEC)=-15142.699 | | E(HARM)=0.000 E(CDIH)=17.399 E(NCS )=0.000 E(NOE )=36.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=299.031 E(kin)=63.579 temperature=4.291 | | Etotal =308.300 grad(E)=0.475 E(BOND)=73.722 E(ANGL)=53.634 | | E(DIHE)=91.862 E(IMPR)=18.774 E(VDW )=118.701 E(ELEC)=230.841 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=7.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1148.092 E(kin)=7379.664 temperature=498.037 | | Etotal =-8527.755 grad(E)=35.868 E(BOND)=2413.452 E(ANGL)=2078.314 | | E(DIHE)=1512.832 E(IMPR)=237.249 E(VDW )=529.693 E(ELEC)=-15381.929 | | E(HARM)=0.000 E(CDIH)=18.691 E(NCS )=0.000 E(NOE )=63.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1128.457 E(kin)=7409.767 temperature=500.069 | | Etotal =-8538.224 grad(E)=35.760 E(BOND)=2368.735 E(ANGL)=2123.178 | | E(DIHE)=1521.274 E(IMPR)=248.544 E(VDW )=554.615 E(ELEC)=-15419.849 | | E(HARM)=0.000 E(CDIH)=20.058 E(NCS )=0.000 E(NOE )=45.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.925 E(kin)=46.049 temperature=3.108 | | Etotal =50.851 grad(E)=0.222 E(BOND)=55.755 E(ANGL)=33.902 | | E(DIHE)=9.358 E(IMPR)=8.389 E(VDW )=31.693 E(ELEC)=35.760 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=7.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-756.031 E(kin)=7421.972 temperature=500.893 | | Etotal =-8178.003 grad(E)=36.172 E(BOND)=2418.314 E(ANGL)=2094.689 | | E(DIHE)=1609.560 E(IMPR)=222.892 E(VDW )=603.602 E(ELEC)=-15182.292 | | E(HARM)=0.000 E(CDIH)=17.779 E(NCS )=0.000 E(NOE )=37.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=316.027 E(kin)=61.584 temperature=4.156 | | Etotal =321.662 grad(E)=0.478 E(BOND)=74.245 E(ANGL)=52.584 | | E(DIHE)=92.437 E(IMPR)=20.539 E(VDW )=112.341 E(ELEC)=235.081 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=8.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1179.107 E(kin)=7560.122 temperature=510.216 | | Etotal =-8739.230 grad(E)=35.341 E(BOND)=2393.797 E(ANGL)=1995.523 | | E(DIHE)=1516.911 E(IMPR)=237.896 E(VDW )=486.455 E(ELEC)=-15443.827 | | E(HARM)=0.000 E(CDIH)=28.911 E(NCS )=0.000 E(NOE )=45.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1145.054 E(kin)=7415.464 temperature=500.453 | | Etotal =-8560.518 grad(E)=35.676 E(BOND)=2358.858 E(ANGL)=2123.210 | | E(DIHE)=1513.523 E(IMPR)=254.907 E(VDW )=531.296 E(ELEC)=-15414.086 | | E(HARM)=0.000 E(CDIH)=23.747 E(NCS )=0.000 E(NOE )=48.027 | | 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)=24.416 E(kin)=59.335 temperature=4.004 | | Etotal =63.979 grad(E)=0.318 E(BOND)=56.717 E(ANGL)=40.824 | | E(DIHE)=16.285 E(IMPR)=7.671 E(VDW )=40.930 E(ELEC)=58.439 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=10.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-804.659 E(kin)=7421.159 temperature=500.838 | | Etotal =-8225.818 grad(E)=36.110 E(BOND)=2410.882 E(ANGL)=2098.254 | | E(DIHE)=1597.555 E(IMPR)=226.894 E(VDW )=594.563 E(ELEC)=-15211.266 | | E(HARM)=0.000 E(CDIH)=18.525 E(NCS )=0.000 E(NOE )=38.775 | | 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 400 steps ----------------------- | E(kin)+E(total)=322.516 E(kin)=61.345 temperature=4.140 | | Etotal =327.182 grad(E)=0.490 E(BOND)=74.913 E(ANGL)=52.123 | | E(DIHE)=92.296 E(IMPR)=22.104 E(VDW )=108.739 E(ELEC)=233.792 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=9.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1402.664 E(kin)=7471.500 temperature=504.235 | | Etotal =-8874.164 grad(E)=34.999 E(BOND)=2382.141 E(ANGL)=2056.630 | | E(DIHE)=1498.303 E(IMPR)=237.668 E(VDW )=536.138 E(ELEC)=-15637.098 | | E(HARM)=0.000 E(CDIH)=16.697 E(NCS )=0.000 E(NOE )=35.357 | | 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)=-1329.146 E(kin)=7434.486 temperature=501.737 | | Etotal =-8763.632 grad(E)=35.440 E(BOND)=2344.666 E(ANGL)=2088.502 | | E(DIHE)=1502.947 E(IMPR)=234.045 E(VDW )=521.643 E(ELEC)=-15518.855 | | E(HARM)=0.000 E(CDIH)=22.571 E(NCS )=0.000 E(NOE )=40.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.660 E(kin)=48.550 temperature=3.277 | | Etotal =73.081 grad(E)=0.350 E(BOND)=55.011 E(ANGL)=32.969 | | E(DIHE)=6.536 E(IMPR)=14.871 E(VDW )=10.458 E(ELEC)=43.431 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=4.361 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-862.936 E(kin)=7422.639 temperature=500.938 | | Etotal =-8285.575 grad(E)=36.035 E(BOND)=2403.525 E(ANGL)=2097.171 | | E(DIHE)=1587.043 E(IMPR)=227.688 E(VDW )=586.461 E(ELEC)=-15245.443 | | E(HARM)=0.000 E(CDIH)=18.975 E(NCS )=0.000 E(NOE )=39.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=346.586 E(kin)=60.204 temperature=4.063 | | Etotal =352.583 grad(E)=0.521 E(BOND)=75.880 E(ANGL)=50.449 | | E(DIHE)=91.982 E(IMPR)=21.539 E(VDW )=105.108 E(ELEC)=241.121 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=8.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1468.620 E(kin)=7468.354 temperature=504.023 | | Etotal =-8936.974 grad(E)=34.748 E(BOND)=2360.449 E(ANGL)=2080.650 | | E(DIHE)=1510.381 E(IMPR)=234.388 E(VDW )=518.814 E(ELEC)=-15697.908 | | E(HARM)=0.000 E(CDIH)=25.206 E(NCS )=0.000 E(NOE )=31.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1397.526 E(kin)=7415.853 temperature=500.480 | | Etotal =-8813.379 grad(E)=35.400 E(BOND)=2331.591 E(ANGL)=2133.523 | | E(DIHE)=1508.907 E(IMPR)=241.650 E(VDW )=553.561 E(ELEC)=-15642.292 | | E(HARM)=0.000 E(CDIH)=20.559 E(NCS )=0.000 E(NOE )=39.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.742 E(kin)=46.305 temperature=3.125 | | Etotal =61.948 grad(E)=0.317 E(BOND)=64.993 E(ANGL)=30.895 | | E(DIHE)=8.924 E(IMPR)=5.371 E(VDW )=21.714 E(ELEC)=65.358 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=5.800 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-916.395 E(kin)=7421.961 temperature=500.892 | | Etotal =-8338.355 grad(E)=35.972 E(BOND)=2396.331 E(ANGL)=2100.806 | | E(DIHE)=1579.229 E(IMPR)=229.084 E(VDW )=583.171 E(ELEC)=-15285.128 | | E(HARM)=0.000 E(CDIH)=19.133 E(NCS )=0.000 E(NOE )=39.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=366.003 E(kin)=58.997 temperature=3.982 | | Etotal =370.592 grad(E)=0.539 E(BOND)=77.911 E(ANGL)=50.049 | | E(DIHE)=90.400 E(IMPR)=20.928 E(VDW )=100.437 E(ELEC)=258.702 | | E(HARM)=0.000 E(CDIH)=5.665 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 | ------------------------------------------------------------------------------- NBONDS: found 535906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1551.324 E(kin)=7426.483 temperature=501.197 | | Etotal =-8977.807 grad(E)=34.844 E(BOND)=2364.483 E(ANGL)=1978.591 | | E(DIHE)=1535.488 E(IMPR)=250.485 E(VDW )=535.993 E(ELEC)=-15711.279 | | E(HARM)=0.000 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=48.924 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1494.630 E(kin)=7418.100 temperature=500.631 | | Etotal =-8912.730 grad(E)=35.309 E(BOND)=2326.812 E(ANGL)=2080.218 | | E(DIHE)=1524.637 E(IMPR)=239.957 E(VDW )=556.178 E(ELEC)=-15697.525 | | E(HARM)=0.000 E(CDIH)=18.919 E(NCS )=0.000 E(NOE )=38.075 | | 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)=32.880 E(kin)=51.233 temperature=3.458 | | Etotal =62.491 grad(E)=0.413 E(BOND)=59.351 E(ANGL)=53.858 | | E(DIHE)=13.108 E(IMPR)=4.526 E(VDW )=35.815 E(ELEC)=48.711 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=9.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-968.961 E(kin)=7421.610 temperature=500.868 | | Etotal =-8390.571 grad(E)=35.911 E(BOND)=2390.011 E(ANGL)=2098.934 | | E(DIHE)=1574.267 E(IMPR)=230.073 E(VDW )=580.717 E(ELEC)=-15322.618 | | E(HARM)=0.000 E(CDIH)=19.114 E(NCS )=0.000 E(NOE )=38.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=386.667 E(kin)=58.345 temperature=3.938 | | Etotal =390.478 grad(E)=0.562 E(BOND)=78.980 E(ANGL)=50.754 | | E(DIHE)=87.699 E(IMPR)=20.243 E(VDW )=96.681 E(ELEC)=274.069 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=8.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1487.681 E(kin)=7381.165 temperature=498.139 | | Etotal =-8868.846 grad(E)=35.215 E(BOND)=2395.283 E(ANGL)=2092.029 | | E(DIHE)=1480.553 E(IMPR)=256.678 E(VDW )=400.519 E(ELEC)=-15554.476 | | E(HARM)=0.000 E(CDIH)=18.418 E(NCS )=0.000 E(NOE )=42.150 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1520.006 E(kin)=7400.517 temperature=499.445 | | Etotal =-8920.523 grad(E)=35.272 E(BOND)=2318.355 E(ANGL)=2064.600 | | E(DIHE)=1513.646 E(IMPR)=248.400 E(VDW )=488.850 E(ELEC)=-15603.613 | | E(HARM)=0.000 E(CDIH)=15.782 E(NCS )=0.000 E(NOE )=33.458 | | 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)=17.672 E(kin)=37.653 temperature=2.541 | | Etotal =42.288 grad(E)=0.260 E(BOND)=57.694 E(ANGL)=49.991 | | E(DIHE)=14.812 E(IMPR)=5.678 E(VDW )=51.119 E(ELEC)=75.556 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=6.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1014.882 E(kin)=7419.852 temperature=500.750 | | Etotal =-8434.734 grad(E)=35.858 E(BOND)=2384.040 E(ANGL)=2096.073 | | E(DIHE)=1569.215 E(IMPR)=231.600 E(VDW )=573.061 E(ELEC)=-15346.035 | | E(HARM)=0.000 E(CDIH)=18.836 E(NCS )=0.000 E(NOE )=38.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=400.342 E(kin)=57.206 temperature=3.861 | | Etotal =401.709 grad(E)=0.571 E(BOND)=79.923 E(ANGL)=51.571 | | E(DIHE)=85.728 E(IMPR)=20.099 E(VDW )=97.112 E(ELEC)=274.520 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=8.592 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1673.610 E(kin)=7342.504 temperature=495.530 | | Etotal =-9016.113 grad(E)=35.110 E(BOND)=2388.513 E(ANGL)=2071.540 | | E(DIHE)=1530.660 E(IMPR)=252.290 E(VDW )=406.955 E(ELEC)=-15712.075 | | E(HARM)=0.000 E(CDIH)=22.013 E(NCS )=0.000 E(NOE )=23.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1592.848 E(kin)=7431.181 temperature=501.514 | | Etotal =-9024.028 grad(E)=35.151 E(BOND)=2310.234 E(ANGL)=2095.136 | | E(DIHE)=1507.459 E(IMPR)=242.843 E(VDW )=390.037 E(ELEC)=-15620.274 | | E(HARM)=0.000 E(CDIH)=15.969 E(NCS )=0.000 E(NOE )=34.567 | | 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)=65.287 E(kin)=46.703 temperature=3.152 | | Etotal =70.594 grad(E)=0.343 E(BOND)=50.128 E(ANGL)=44.364 | | E(DIHE)=14.677 E(IMPR)=10.654 E(VDW )=22.693 E(ELEC)=66.754 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=7.631 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1059.341 E(kin)=7420.723 temperature=500.808 | | Etotal =-8480.064 grad(E)=35.804 E(BOND)=2378.363 E(ANGL)=2096.001 | | E(DIHE)=1564.464 E(IMPR)=232.465 E(VDW )=558.983 E(ELEC)=-15367.130 | | E(HARM)=0.000 E(CDIH)=18.615 E(NCS )=0.000 E(NOE )=38.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=414.719 E(kin)=56.548 temperature=3.816 | | Etotal =417.131 grad(E)=0.588 E(BOND)=80.476 E(ANGL)=51.054 | | E(DIHE)=84.091 E(IMPR)=19.764 E(VDW )=105.468 E(ELEC)=274.313 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=8.585 | | 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 554759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1709.352 E(kin)=7448.813 temperature=502.704 | | Etotal =-9158.165 grad(E)=35.121 E(BOND)=2299.259 E(ANGL)=2010.307 | | E(DIHE)=1501.674 E(IMPR)=229.785 E(VDW )=346.652 E(ELEC)=-15615.994 | | E(HARM)=0.000 E(CDIH)=21.037 E(NCS )=0.000 E(NOE )=49.115 | | 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)=-1647.286 E(kin)=7417.302 temperature=500.578 | | Etotal =-9064.588 grad(E)=35.031 E(BOND)=2293.457 E(ANGL)=2101.140 | | E(DIHE)=1507.269 E(IMPR)=230.074 E(VDW )=405.880 E(ELEC)=-15648.047 | | E(HARM)=0.000 E(CDIH)=17.437 E(NCS )=0.000 E(NOE )=28.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.606 E(kin)=52.319 temperature=3.531 | | Etotal =68.632 grad(E)=0.429 E(BOND)=53.979 E(ANGL)=51.811 | | E(DIHE)=12.999 E(IMPR)=7.082 E(VDW )=36.769 E(ELEC)=44.709 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=7.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1101.337 E(kin)=7420.479 temperature=500.792 | | Etotal =-8521.816 grad(E)=35.749 E(BOND)=2372.298 E(ANGL)=2096.368 | | E(DIHE)=1560.379 E(IMPR)=232.294 E(VDW )=548.047 E(ELEC)=-15387.195 | | E(HARM)=0.000 E(CDIH)=18.531 E(NCS )=0.000 E(NOE )=37.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=427.469 E(kin)=56.264 temperature=3.797 | | Etotal =429.614 grad(E)=0.611 E(BOND)=81.854 E(ANGL)=51.125 | | E(DIHE)=82.433 E(IMPR)=19.149 E(VDW )=109.455 E(ELEC)=274.316 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=8.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1725.930 E(kin)=7361.874 temperature=496.837 | | Etotal =-9087.805 grad(E)=35.619 E(BOND)=2339.563 E(ANGL)=2113.500 | | E(DIHE)=1514.639 E(IMPR)=252.992 E(VDW )=329.861 E(ELEC)=-15691.478 | | E(HARM)=0.000 E(CDIH)=16.050 E(NCS )=0.000 E(NOE )=37.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1718.887 E(kin)=7410.135 temperature=500.094 | | Etotal =-9129.022 grad(E)=34.932 E(BOND)=2273.834 E(ANGL)=2091.264 | | E(DIHE)=1505.493 E(IMPR)=238.874 E(VDW )=351.658 E(ELEC)=-15649.137 | | E(HARM)=0.000 E(CDIH)=20.938 E(NCS )=0.000 E(NOE )=38.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.108 E(kin)=44.421 temperature=2.998 | | Etotal =50.951 grad(E)=0.398 E(BOND)=54.811 E(ANGL)=35.381 | | E(DIHE)=6.627 E(IMPR)=9.294 E(VDW )=23.963 E(ELEC)=44.508 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=7.260 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1142.507 E(kin)=7419.790 temperature=500.745 | | Etotal =-8562.296 grad(E)=35.694 E(BOND)=2365.734 E(ANGL)=2096.028 | | E(DIHE)=1556.720 E(IMPR)=232.733 E(VDW )=534.954 E(ELEC)=-15404.658 | | E(HARM)=0.000 E(CDIH)=18.692 E(NCS )=0.000 E(NOE )=37.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=440.810 E(kin)=55.613 temperature=3.753 | | Etotal =442.016 grad(E)=0.633 E(BOND)=84.006 E(ANGL)=50.246 | | E(DIHE)=80.824 E(IMPR)=18.726 E(VDW )=116.703 E(ELEC)=273.193 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=8.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1978.176 E(kin)=7420.706 temperature=500.807 | | Etotal =-9398.882 grad(E)=34.919 E(BOND)=2254.206 E(ANGL)=2034.364 | | E(DIHE)=1525.915 E(IMPR)=241.263 E(VDW )=416.199 E(ELEC)=-15918.688 | | E(HARM)=0.000 E(CDIH)=14.824 E(NCS )=0.000 E(NOE )=33.035 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1876.098 E(kin)=7440.170 temperature=502.121 | | Etotal =-9316.268 grad(E)=34.815 E(BOND)=2269.843 E(ANGL)=2055.397 | | E(DIHE)=1512.348 E(IMPR)=234.567 E(VDW )=449.284 E(ELEC)=-15885.123 | | E(HARM)=0.000 E(CDIH)=18.978 E(NCS )=0.000 E(NOE )=28.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.135 E(kin)=37.332 temperature=2.519 | | Etotal =73.357 grad(E)=0.314 E(BOND)=52.107 E(ANGL)=33.478 | | E(DIHE)=10.084 E(IMPR)=10.216 E(VDW )=60.406 E(ELEC)=98.502 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=6.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1188.356 E(kin)=7421.063 temperature=500.831 | | Etotal =-8609.419 grad(E)=35.639 E(BOND)=2359.740 E(ANGL)=2093.488 | | E(DIHE)=1553.947 E(IMPR)=232.847 E(VDW )=529.600 E(ELEC)=-15434.687 | | E(HARM)=0.000 E(CDIH)=18.710 E(NCS )=0.000 E(NOE )=36.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=462.630 E(kin)=54.872 temperature=3.703 | | Etotal =465.631 grad(E)=0.654 E(BOND)=85.582 E(ANGL)=50.335 | | E(DIHE)=79.032 E(IMPR)=18.316 E(VDW )=115.873 E(ELEC)=290.004 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=8.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1953.845 E(kin)=7388.412 temperature=498.628 | | Etotal =-9342.257 grad(E)=34.609 E(BOND)=2177.560 E(ANGL)=2106.535 | | E(DIHE)=1488.609 E(IMPR)=240.193 E(VDW )=533.943 E(ELEC)=-15930.668 | | E(HARM)=0.000 E(CDIH)=10.179 E(NCS )=0.000 E(NOE )=31.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1987.993 E(kin)=7403.546 temperature=499.649 | | Etotal =-9391.538 grad(E)=34.681 E(BOND)=2254.736 E(ANGL)=2031.433 | | E(DIHE)=1509.117 E(IMPR)=244.837 E(VDW )=409.784 E(ELEC)=-15897.443 | | E(HARM)=0.000 E(CDIH)=17.024 E(NCS )=0.000 E(NOE )=38.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.214 E(kin)=40.740 temperature=2.749 | | Etotal =45.997 grad(E)=0.349 E(BOND)=45.330 E(ANGL)=49.494 | | E(DIHE)=14.968 E(IMPR)=6.409 E(VDW )=43.063 E(ELEC)=46.280 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=5.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1235.394 E(kin)=7420.033 temperature=500.762 | | Etotal =-8655.426 grad(E)=35.583 E(BOND)=2353.564 E(ANGL)=2089.838 | | E(DIHE)=1551.310 E(IMPR)=233.553 E(VDW )=522.552 E(ELEC)=-15461.908 | | E(HARM)=0.000 E(CDIH)=18.610 E(NCS )=0.000 E(NOE )=37.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=486.671 E(kin)=54.299 temperature=3.665 | | Etotal =487.903 grad(E)=0.678 E(BOND)=87.320 E(ANGL)=52.363 | | E(DIHE)=77.479 E(IMPR)=18.059 E(VDW )=116.364 E(ELEC)=301.888 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=8.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2031.216 E(kin)=7448.726 temperature=502.698 | | Etotal =-9479.943 grad(E)=34.203 E(BOND)=2143.874 E(ANGL)=1991.139 | | E(DIHE)=1501.944 E(IMPR)=250.937 E(VDW )=455.635 E(ELEC)=-15878.314 | | E(HARM)=0.000 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=40.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1996.302 E(kin)=7419.263 temperature=500.710 | | Etotal =-9415.565 grad(E)=34.763 E(BOND)=2255.691 E(ANGL)=2033.407 | | E(DIHE)=1499.330 E(IMPR)=238.474 E(VDW )=495.758 E(ELEC)=-15991.859 | | E(HARM)=0.000 E(CDIH)=16.534 E(NCS )=0.000 E(NOE )=37.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.751 E(kin)=60.493 temperature=4.083 | | Etotal =80.181 grad(E)=0.427 E(BOND)=48.681 E(ANGL)=38.164 | | E(DIHE)=10.632 E(IMPR)=5.905 E(VDW )=35.519 E(ELEC)=41.480 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=5.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1277.666 E(kin)=7419.990 temperature=500.759 | | Etotal =-8697.656 grad(E)=35.537 E(BOND)=2348.126 E(ANGL)=2086.703 | | E(DIHE)=1548.422 E(IMPR)=233.826 E(VDW )=521.063 E(ELEC)=-15491.350 | | E(HARM)=0.000 E(CDIH)=18.495 E(NCS )=0.000 E(NOE )=37.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=504.237 E(kin)=54.662 temperature=3.689 | | Etotal =505.469 grad(E)=0.693 E(BOND)=88.518 E(ANGL)=53.269 | | E(DIHE)=76.273 E(IMPR)=17.641 E(VDW )=113.561 E(ELEC)=317.655 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=8.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1980.711 E(kin)=7403.606 temperature=499.653 | | Etotal =-9384.317 grad(E)=34.650 E(BOND)=2222.507 E(ANGL)=2055.907 | | E(DIHE)=1494.548 E(IMPR)=258.866 E(VDW )=391.559 E(ELEC)=-15856.904 | | E(HARM)=0.000 E(CDIH)=19.677 E(NCS )=0.000 E(NOE )=29.524 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1999.634 E(kin)=7402.586 temperature=499.584 | | Etotal =-9402.220 grad(E)=34.770 E(BOND)=2256.217 E(ANGL)=2037.772 | | E(DIHE)=1492.585 E(IMPR)=251.198 E(VDW )=471.665 E(ELEC)=-15961.848 | | E(HARM)=0.000 E(CDIH)=19.207 E(NCS )=0.000 E(NOE )=30.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.585 E(kin)=38.833 temperature=2.621 | | Etotal =40.205 grad(E)=0.291 E(BOND)=44.673 E(ANGL)=31.731 | | E(DIHE)=3.677 E(IMPR)=9.691 E(VDW )=53.253 E(ELEC)=50.326 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=5.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1315.665 E(kin)=7419.074 temperature=500.697 | | Etotal =-8734.739 grad(E)=35.497 E(BOND)=2343.289 E(ANGL)=2084.128 | | E(DIHE)=1545.483 E(IMPR)=234.740 E(VDW )=518.463 E(ELEC)=-15516.113 | | E(HARM)=0.000 E(CDIH)=18.533 E(NCS )=0.000 E(NOE )=36.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=516.598 E(kin)=54.085 temperature=3.650 | | Etotal =516.612 grad(E)=0.699 E(BOND)=89.159 E(ANGL)=53.484 | | E(DIHE)=75.283 E(IMPR)=17.743 E(VDW )=111.751 E(ELEC)=326.749 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=8.616 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2047.319 E(kin)=7368.976 temperature=497.316 | | Etotal =-9416.296 grad(E)=34.470 E(BOND)=2219.822 E(ANGL)=2061.867 | | E(DIHE)=1482.190 E(IMPR)=256.180 E(VDW )=313.864 E(ELEC)=-15796.355 | | E(HARM)=0.000 E(CDIH)=16.547 E(NCS )=0.000 E(NOE )=29.589 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1996.589 E(kin)=7415.827 temperature=500.478 | | Etotal =-9412.417 grad(E)=34.748 E(BOND)=2248.431 E(ANGL)=2050.333 | | E(DIHE)=1498.465 E(IMPR)=244.461 E(VDW )=358.812 E(ELEC)=-15868.078 | | E(HARM)=0.000 E(CDIH)=18.541 E(NCS )=0.000 E(NOE )=36.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.701 E(kin)=36.596 temperature=2.470 | | Etotal =42.746 grad(E)=0.177 E(BOND)=48.054 E(ANGL)=37.793 | | E(DIHE)=8.415 E(IMPR)=10.745 E(VDW )=58.522 E(ELEC)=73.096 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=4.408 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1349.711 E(kin)=7418.912 temperature=500.686 | | Etotal =-8768.623 grad(E)=35.459 E(BOND)=2338.546 E(ANGL)=2082.438 | | E(DIHE)=1543.132 E(IMPR)=235.226 E(VDW )=510.481 E(ELEC)=-15533.711 | | E(HARM)=0.000 E(CDIH)=18.533 E(NCS )=0.000 E(NOE )=36.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=524.961 E(kin)=53.351 temperature=3.601 | | Etotal =524.833 grad(E)=0.702 E(BOND)=89.971 E(ANGL)=53.322 | | E(DIHE)=74.113 E(IMPR)=17.588 E(VDW )=115.091 E(ELEC)=327.991 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=8.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1909.474 E(kin)=7463.805 temperature=503.716 | | Etotal =-9373.279 grad(E)=34.851 E(BOND)=2234.645 E(ANGL)=2056.494 | | E(DIHE)=1462.291 E(IMPR)=262.137 E(VDW )=395.370 E(ELEC)=-15840.699 | | E(HARM)=0.000 E(CDIH)=12.530 E(NCS )=0.000 E(NOE )=43.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1927.070 E(kin)=7395.333 temperature=499.095 | | Etotal =-9322.403 grad(E)=34.846 E(BOND)=2263.344 E(ANGL)=2049.824 | | E(DIHE)=1480.373 E(IMPR)=255.712 E(VDW )=388.359 E(ELEC)=-15808.877 | | E(HARM)=0.000 E(CDIH)=16.364 E(NCS )=0.000 E(NOE )=32.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.797 E(kin)=54.106 temperature=3.652 | | Etotal =67.847 grad(E)=0.289 E(BOND)=49.230 E(ANGL)=45.466 | | E(DIHE)=8.889 E(IMPR)=8.568 E(VDW )=17.747 E(ELEC)=41.260 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=5.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1377.204 E(kin)=7417.789 temperature=500.610 | | Etotal =-8794.993 grad(E)=35.430 E(BOND)=2334.965 E(ANGL)=2080.885 | | E(DIHE)=1540.144 E(IMPR)=236.202 E(VDW )=504.665 E(ELEC)=-15546.814 | | E(HARM)=0.000 E(CDIH)=18.430 E(NCS )=0.000 E(NOE )=36.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=527.019 E(kin)=53.623 temperature=3.619 | | Etotal =525.795 grad(E)=0.700 E(BOND)=89.895 E(ANGL)=53.427 | | E(DIHE)=73.577 E(IMPR)=17.808 E(VDW )=115.354 E(ELEC)=325.531 | | E(HARM)=0.000 E(CDIH)=5.075 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 | ------------------------------------------------------------------------------- NBONDS: found 598325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1989.061 E(kin)=7403.945 temperature=499.676 | | Etotal =-9393.006 grad(E)=34.986 E(BOND)=2224.106 E(ANGL)=2084.035 | | E(DIHE)=1458.778 E(IMPR)=250.434 E(VDW )=402.409 E(ELEC)=-15868.550 | | E(HARM)=0.000 E(CDIH)=21.683 E(NCS )=0.000 E(NOE )=34.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1925.436 E(kin)=7417.230 temperature=500.573 | | Etotal =-9342.666 grad(E)=34.822 E(BOND)=2258.703 E(ANGL)=2067.395 | | E(DIHE)=1473.393 E(IMPR)=249.939 E(VDW )=372.185 E(ELEC)=-15821.217 | | E(HARM)=0.000 E(CDIH)=21.490 E(NCS )=0.000 E(NOE )=35.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.236 E(kin)=51.965 temperature=3.507 | | Etotal =63.608 grad(E)=0.369 E(BOND)=44.870 E(ANGL)=34.297 | | E(DIHE)=8.168 E(IMPR)=8.713 E(VDW )=23.539 E(ELEC)=50.638 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=3.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1402.124 E(kin)=7417.764 temperature=500.609 | | Etotal =-8819.887 grad(E)=35.403 E(BOND)=2331.499 E(ANGL)=2080.272 | | E(DIHE)=1537.110 E(IMPR)=236.826 E(VDW )=498.644 E(ELEC)=-15559.287 | | E(HARM)=0.000 E(CDIH)=18.569 E(NCS )=0.000 E(NOE )=36.481 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=527.461 E(kin)=53.549 temperature=3.614 | | Etotal =526.395 grad(E)=0.700 E(BOND)=89.765 E(ANGL)=52.784 | | E(DIHE)=73.238 E(IMPR)=17.730 E(VDW )=116.139 E(ELEC)=323.322 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=8.232 | | 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 600347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1988.474 E(kin)=7420.554 temperature=500.797 | | Etotal =-9409.028 grad(E)=34.860 E(BOND)=2227.139 E(ANGL)=2054.875 | | E(DIHE)=1501.608 E(IMPR)=232.866 E(VDW )=398.920 E(ELEC)=-15885.678 | | E(HARM)=0.000 E(CDIH)=29.189 E(NCS )=0.000 E(NOE )=32.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1990.853 E(kin)=7409.049 temperature=500.020 | | Etotal =-9399.902 grad(E)=34.755 E(BOND)=2249.013 E(ANGL)=2070.640 | | E(DIHE)=1489.047 E(IMPR)=238.997 E(VDW )=412.737 E(ELEC)=-15911.337 | | E(HARM)=0.000 E(CDIH)=18.846 E(NCS )=0.000 E(NOE )=32.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.175 E(kin)=43.053 temperature=2.906 | | Etotal =47.395 grad(E)=0.240 E(BOND)=49.431 E(ANGL)=30.801 | | E(DIHE)=14.607 E(IMPR)=10.691 E(VDW )=26.930 E(ELEC)=41.510 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=6.184 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1427.721 E(kin)=7417.385 temperature=500.583 | | Etotal =-8845.105 grad(E)=35.374 E(BOND)=2327.912 E(ANGL)=2079.853 | | E(DIHE)=1535.020 E(IMPR)=236.921 E(VDW )=494.908 E(ELEC)=-15574.594 | | E(HARM)=0.000 E(CDIH)=18.581 E(NCS )=0.000 E(NOE )=36.293 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=529.680 E(kin)=53.166 temperature=3.588 | | Etotal =528.330 grad(E)=0.699 E(BOND)=89.981 E(ANGL)=52.058 | | E(DIHE)=72.360 E(IMPR)=17.489 E(VDW )=115.067 E(ELEC)=324.378 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=8.201 | | 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 601565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2048.580 E(kin)=7407.109 temperature=499.890 | | Etotal =-9455.689 grad(E)=34.677 E(BOND)=2221.510 E(ANGL)=2074.084 | | E(DIHE)=1471.039 E(IMPR)=234.617 E(VDW )=302.371 E(ELEC)=-15819.862 | | E(HARM)=0.000 E(CDIH)=20.042 E(NCS )=0.000 E(NOE )=40.511 | | 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)=-1976.611 E(kin)=7416.236 temperature=500.506 | | Etotal =-9392.848 grad(E)=34.761 E(BOND)=2249.971 E(ANGL)=2067.538 | | E(DIHE)=1500.462 E(IMPR)=242.746 E(VDW )=388.289 E(ELEC)=-15910.931 | | E(HARM)=0.000 E(CDIH)=15.969 E(NCS )=0.000 E(NOE )=53.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.066 E(kin)=39.718 temperature=2.680 | | Etotal =53.397 grad(E)=0.243 E(BOND)=48.549 E(ANGL)=38.675 | | E(DIHE)=13.514 E(IMPR)=4.562 E(VDW )=53.137 E(ELEC)=62.400 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=8.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1450.591 E(kin)=7417.337 temperature=500.580 | | Etotal =-8867.928 grad(E)=35.349 E(BOND)=2324.665 E(ANGL)=2079.340 | | E(DIHE)=1533.580 E(IMPR)=237.163 E(VDW )=490.466 E(ELEC)=-15588.608 | | E(HARM)=0.000 E(CDIH)=18.472 E(NCS )=0.000 E(NOE )=36.994 | | 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 1200 steps ----------------------- | E(kin)+E(total)=530.034 E(kin)=52.674 temperature=3.555 | | Etotal =528.773 grad(E)=0.697 E(BOND)=90.000 E(ANGL)=51.629 | | E(DIHE)=71.226 E(IMPR)=17.185 E(VDW )=115.153 E(ELEC)=324.833 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=8.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2041.152 E(kin)=7377.877 temperature=497.917 | | Etotal =-9419.029 grad(E)=34.805 E(BOND)=2235.110 E(ANGL)=2072.181 | | E(DIHE)=1491.461 E(IMPR)=238.875 E(VDW )=330.311 E(ELEC)=-15837.282 | | E(HARM)=0.000 E(CDIH)=18.771 E(NCS )=0.000 E(NOE )=31.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2041.474 E(kin)=7406.695 temperature=499.862 | | Etotal =-9448.169 grad(E)=34.768 E(BOND)=2241.375 E(ANGL)=2057.681 | | E(DIHE)=1467.786 E(IMPR)=235.776 E(VDW )=337.308 E(ELEC)=-15844.017 | | E(HARM)=0.000 E(CDIH)=19.429 E(NCS )=0.000 E(NOE )=36.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.391 E(kin)=39.058 temperature=2.636 | | Etotal =39.816 grad(E)=0.163 E(BOND)=51.203 E(ANGL)=34.838 | | E(DIHE)=11.597 E(IMPR)=4.642 E(VDW )=36.133 E(ELEC)=56.974 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=5.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1474.227 E(kin)=7416.911 temperature=500.551 | | Etotal =-8891.138 grad(E)=35.326 E(BOND)=2321.333 E(ANGL)=2078.474 | | E(DIHE)=1530.948 E(IMPR)=237.108 E(VDW )=484.340 E(ELEC)=-15598.824 | | E(HARM)=0.000 E(CDIH)=18.510 E(NCS )=0.000 E(NOE )=36.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=532.091 E(kin)=52.240 temperature=3.526 | | Etotal =530.480 grad(E)=0.693 E(BOND)=90.262 E(ANGL)=51.239 | | E(DIHE)=71.006 E(IMPR)=16.866 E(VDW )=116.973 E(ELEC)=322.383 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=8.742 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1945.323 E(kin)=7399.558 temperature=499.380 | | Etotal =-9344.880 grad(E)=34.946 E(BOND)=2328.087 E(ANGL)=2022.090 | | E(DIHE)=1504.378 E(IMPR)=233.973 E(VDW )=293.363 E(ELEC)=-15781.221 | | E(HARM)=0.000 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=44.869 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2039.937 E(kin)=7397.176 temperature=499.219 | | Etotal =-9437.113 grad(E)=34.807 E(BOND)=2242.626 E(ANGL)=2024.142 | | E(DIHE)=1505.006 E(IMPR)=245.575 E(VDW )=332.886 E(ELEC)=-15843.097 | | E(HARM)=0.000 E(CDIH)=17.615 E(NCS )=0.000 E(NOE )=38.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.794 E(kin)=41.138 temperature=2.776 | | Etotal =64.066 grad(E)=0.258 E(BOND)=55.821 E(ANGL)=31.511 | | E(DIHE)=8.551 E(IMPR)=6.485 E(VDW )=16.725 E(ELEC)=69.838 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=5.989 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1495.985 E(kin)=7416.152 temperature=500.500 | | Etotal =-8912.137 grad(E)=35.306 E(BOND)=2318.306 E(ANGL)=2076.384 | | E(DIHE)=1529.950 E(IMPR)=237.434 E(VDW )=478.515 E(ELEC)=-15608.219 | | E(HARM)=0.000 E(CDIH)=18.476 E(NCS )=0.000 E(NOE )=37.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=533.031 E(kin)=51.995 temperature=3.509 | | Etotal =530.818 grad(E)=0.689 E(BOND)=90.459 E(ANGL)=51.690 | | E(DIHE)=69.825 E(IMPR)=16.667 E(VDW )=118.388 E(ELEC)=319.887 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=8.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2024.847 E(kin)=7434.302 temperature=501.725 | | Etotal =-9459.149 grad(E)=34.649 E(BOND)=2279.567 E(ANGL)=1996.370 | | E(DIHE)=1480.316 E(IMPR)=246.573 E(VDW )=203.370 E(ELEC)=-15707.616 | | E(HARM)=0.000 E(CDIH)=18.200 E(NCS )=0.000 E(NOE )=24.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2009.103 E(kin)=7419.452 temperature=500.723 | | Etotal =-9428.555 grad(E)=34.868 E(BOND)=2242.329 E(ANGL)=2041.610 | | E(DIHE)=1486.082 E(IMPR)=243.179 E(VDW )=285.222 E(ELEC)=-15778.770 | | E(HARM)=0.000 E(CDIH)=17.816 E(NCS )=0.000 E(NOE )=33.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.709 E(kin)=43.013 temperature=2.903 | | Etotal =48.018 grad(E)=0.235 E(BOND)=56.493 E(ANGL)=34.710 | | E(DIHE)=13.387 E(IMPR)=8.876 E(VDW )=25.786 E(ELEC)=56.211 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=6.740 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1514.989 E(kin)=7416.274 temperature=500.508 | | Etotal =-8931.263 grad(E)=35.290 E(BOND)=2315.492 E(ANGL)=2075.096 | | E(DIHE)=1528.326 E(IMPR)=237.646 E(VDW )=471.356 E(ELEC)=-15614.536 | | E(HARM)=0.000 E(CDIH)=18.451 E(NCS )=0.000 E(NOE )=36.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=532.014 E(kin)=51.694 temperature=3.489 | | Etotal =530.027 grad(E)=0.682 E(BOND)=90.575 E(ANGL)=51.581 | | E(DIHE)=69.067 E(IMPR)=16.480 E(VDW )=121.876 E(ELEC)=315.741 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=8.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1873.082 E(kin)=7456.355 temperature=503.213 | | Etotal =-9329.437 grad(E)=34.986 E(BOND)=2285.306 E(ANGL)=2034.507 | | E(DIHE)=1477.543 E(IMPR)=246.140 E(VDW )=374.555 E(ELEC)=-15798.847 | | E(HARM)=0.000 E(CDIH)=16.460 E(NCS )=0.000 E(NOE )=34.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1966.346 E(kin)=7391.449 temperature=498.833 | | Etotal =-9357.795 grad(E)=34.922 E(BOND)=2247.981 E(ANGL)=2061.153 | | E(DIHE)=1482.413 E(IMPR)=245.780 E(VDW )=304.892 E(ELEC)=-15746.766 | | E(HARM)=0.000 E(CDIH)=16.715 E(NCS )=0.000 E(NOE )=30.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.312 E(kin)=46.805 temperature=3.159 | | Etotal =85.219 grad(E)=0.283 E(BOND)=48.814 E(ANGL)=31.823 | | E(DIHE)=11.130 E(IMPR)=5.110 E(VDW )=81.774 E(ELEC)=56.887 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=3.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1531.109 E(kin)=7415.388 temperature=500.448 | | Etotal =-8946.497 grad(E)=35.276 E(BOND)=2313.081 E(ANGL)=2074.598 | | E(DIHE)=1526.686 E(IMPR)=237.937 E(VDW )=465.410 E(ELEC)=-15619.258 | | E(HARM)=0.000 E(CDIH)=18.389 E(NCS )=0.000 E(NOE )=36.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=529.271 E(kin)=51.733 temperature=3.491 | | Etotal =526.707 grad(E)=0.676 E(BOND)=90.293 E(ANGL)=51.073 | | E(DIHE)=68.388 E(IMPR)=16.282 E(VDW )=124.564 E(ELEC)=311.206 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=8.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2044.241 E(kin)=7483.053 temperature=505.015 | | Etotal =-9527.294 grad(E)=34.790 E(BOND)=2309.518 E(ANGL)=1974.209 | | E(DIHE)=1451.816 E(IMPR)=222.902 E(VDW )=407.972 E(ELEC)=-15958.228 | | E(HARM)=0.000 E(CDIH)=21.549 E(NCS )=0.000 E(NOE )=42.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1997.051 E(kin)=7430.641 temperature=501.478 | | Etotal =-9427.692 grad(E)=34.838 E(BOND)=2249.093 E(ANGL)=2028.773 | | E(DIHE)=1471.792 E(IMPR)=237.602 E(VDW )=327.237 E(ELEC)=-15793.978 | | E(HARM)=0.000 E(CDIH)=18.036 E(NCS )=0.000 E(NOE )=33.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.777 E(kin)=42.060 temperature=2.839 | | Etotal =44.469 grad(E)=0.145 E(BOND)=40.192 E(ANGL)=35.117 | | E(DIHE)=14.454 E(IMPR)=6.473 E(VDW )=55.885 E(ELEC)=66.540 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=5.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1547.176 E(kin)=7415.914 temperature=500.484 | | Etotal =-8963.090 grad(E)=35.261 E(BOND)=2310.874 E(ANGL)=2073.018 | | E(DIHE)=1524.793 E(IMPR)=237.925 E(VDW )=460.646 E(ELEC)=-15625.283 | | E(HARM)=0.000 E(CDIH)=18.377 E(NCS )=0.000 E(NOE )=36.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=527.029 E(kin)=51.505 temperature=3.476 | | Etotal =525.006 grad(E)=0.669 E(BOND)=89.799 E(ANGL)=51.293 | | E(DIHE)=67.994 E(IMPR)=16.044 E(VDW )=125.398 E(ELEC)=307.699 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=8.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2054.238 E(kin)=7439.454 temperature=502.073 | | Etotal =-9493.692 grad(E)=34.509 E(BOND)=2274.496 E(ANGL)=1982.924 | | E(DIHE)=1473.199 E(IMPR)=227.192 E(VDW )=370.809 E(ELEC)=-15871.410 | | E(HARM)=0.000 E(CDIH)=16.663 E(NCS )=0.000 E(NOE )=32.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2074.342 E(kin)=7408.586 temperature=499.989 | | Etotal =-9482.928 grad(E)=34.743 E(BOND)=2241.232 E(ANGL)=2001.097 | | E(DIHE)=1460.309 E(IMPR)=227.522 E(VDW )=380.070 E(ELEC)=-15841.473 | | E(HARM)=0.000 E(CDIH)=19.255 E(NCS )=0.000 E(NOE )=29.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.130 E(kin)=39.058 temperature=2.636 | | Etotal =43.024 grad(E)=0.230 E(BOND)=54.797 E(ANGL)=37.368 | | E(DIHE)=7.995 E(IMPR)=6.609 E(VDW )=20.985 E(ELEC)=49.748 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=6.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1564.748 E(kin)=7415.669 temperature=500.467 | | Etotal =-8980.417 grad(E)=35.244 E(BOND)=2308.553 E(ANGL)=2070.620 | | E(DIHE)=1522.644 E(IMPR)=237.578 E(VDW )=457.960 E(ELEC)=-15632.490 | | E(HARM)=0.000 E(CDIH)=18.406 E(NCS )=0.000 E(NOE )=36.310 | | 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 1500 steps ----------------------- | E(kin)+E(total)=526.759 E(kin)=51.156 temperature=3.452 | | Etotal =524.607 grad(E)=0.666 E(BOND)=89.729 E(ANGL)=52.502 | | E(DIHE)=67.862 E(IMPR)=15.930 E(VDW )=124.195 E(ELEC)=305.141 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=8.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1897.986 E(kin)=7349.310 temperature=495.989 | | Etotal =-9247.296 grad(E)=34.910 E(BOND)=2271.628 E(ANGL)=2056.279 | | E(DIHE)=1462.234 E(IMPR)=250.464 E(VDW )=373.633 E(ELEC)=-15719.774 | | E(HARM)=0.000 E(CDIH)=22.431 E(NCS )=0.000 E(NOE )=35.808 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2028.127 E(kin)=7386.785 temperature=498.518 | | Etotal =-9414.911 grad(E)=34.801 E(BOND)=2240.877 E(ANGL)=2037.502 | | E(DIHE)=1472.025 E(IMPR)=238.189 E(VDW )=327.428 E(ELEC)=-15782.478 | | E(HARM)=0.000 E(CDIH)=17.262 E(NCS )=0.000 E(NOE )=34.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.353 E(kin)=46.958 temperature=3.169 | | Etotal =82.231 grad(E)=0.356 E(BOND)=56.136 E(ANGL)=26.314 | | E(DIHE)=12.439 E(IMPR)=5.297 E(VDW )=27.137 E(ELEC)=69.771 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=7.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1579.696 E(kin)=7414.738 temperature=500.404 | | Etotal =-8994.433 grad(E)=35.230 E(BOND)=2306.370 E(ANGL)=2069.552 | | E(DIHE)=1521.011 E(IMPR)=237.598 E(VDW )=453.749 E(ELEC)=-15637.328 | | E(HARM)=0.000 E(CDIH)=18.370 E(NCS )=0.000 E(NOE )=36.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=524.690 E(kin)=51.280 temperature=3.461 | | Etotal =521.964 grad(E)=0.663 E(BOND)=89.645 E(ANGL)=52.193 | | E(DIHE)=67.392 E(IMPR)=15.700 E(VDW )=124.428 E(ELEC)=301.607 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=8.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2036.225 E(kin)=7351.267 temperature=496.121 | | Etotal =-9387.491 grad(E)=35.092 E(BOND)=2243.651 E(ANGL)=2033.116 | | E(DIHE)=1482.613 E(IMPR)=228.033 E(VDW )=289.274 E(ELEC)=-15719.981 | | E(HARM)=0.000 E(CDIH)=19.025 E(NCS )=0.000 E(NOE )=36.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1989.909 E(kin)=7427.057 temperature=501.236 | | Etotal =-9416.966 grad(E)=34.865 E(BOND)=2250.911 E(ANGL)=2008.517 | | E(DIHE)=1474.735 E(IMPR)=239.358 E(VDW )=307.070 E(ELEC)=-15748.002 | | E(HARM)=0.000 E(CDIH)=17.358 E(NCS )=0.000 E(NOE )=33.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.832 E(kin)=42.008 temperature=2.835 | | Etotal =65.493 grad(E)=0.195 E(BOND)=47.137 E(ANGL)=35.955 | | E(DIHE)=9.625 E(IMPR)=6.894 E(VDW )=55.465 E(ELEC)=51.565 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1592.515 E(kin)=7415.123 temperature=500.430 | | Etotal =-9007.638 grad(E)=35.218 E(BOND)=2304.637 E(ANGL)=2067.645 | | E(DIHE)=1519.565 E(IMPR)=237.653 E(VDW )=449.166 E(ELEC)=-15640.786 | | E(HARM)=0.000 E(CDIH)=18.338 E(NCS )=0.000 E(NOE )=36.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=521.466 E(kin)=51.061 temperature=3.446 | | Etotal =519.106 grad(E)=0.656 E(BOND)=89.150 E(ANGL)=52.841 | | E(DIHE)=66.839 E(IMPR)=15.504 E(VDW )=125.483 E(ELEC)=297.621 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=8.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1827.979 E(kin)=7361.166 temperature=496.789 | | Etotal =-9189.145 grad(E)=35.497 E(BOND)=2287.940 E(ANGL)=2096.073 | | E(DIHE)=1479.525 E(IMPR)=233.809 E(VDW )=308.271 E(ELEC)=-15645.306 | | E(HARM)=0.000 E(CDIH)=15.015 E(NCS )=0.000 E(NOE )=35.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1884.480 E(kin)=7384.299 temperature=498.350 | | Etotal =-9268.779 grad(E)=34.994 E(BOND)=2254.118 E(ANGL)=2051.435 | | E(DIHE)=1484.581 E(IMPR)=227.061 E(VDW )=292.256 E(ELEC)=-15631.436 | | E(HARM)=0.000 E(CDIH)=17.073 E(NCS )=0.000 E(NOE )=36.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.873 E(kin)=53.786 temperature=3.630 | | Etotal =62.862 grad(E)=0.416 E(BOND)=51.003 E(ANGL)=36.555 | | E(DIHE)=9.471 E(IMPR)=4.061 E(VDW )=24.114 E(ELEC)=47.202 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=6.612 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1601.362 E(kin)=7414.189 temperature=500.367 | | Etotal =-9015.551 grad(E)=35.211 E(BOND)=2303.106 E(ANGL)=2067.154 | | E(DIHE)=1518.504 E(IMPR)=237.332 E(VDW )=444.411 E(ELEC)=-15640.503 | | E(HARM)=0.000 E(CDIH)=18.300 E(NCS )=0.000 E(NOE )=36.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=516.042 E(kin)=51.418 temperature=3.470 | | Etotal =513.254 grad(E)=0.652 E(BOND)=88.660 E(ANGL)=52.496 | | E(DIHE)=66.111 E(IMPR)=15.391 E(VDW )=126.531 E(ELEC)=293.196 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=8.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1820.197 E(kin)=7399.908 temperature=499.404 | | Etotal =-9220.104 grad(E)=35.100 E(BOND)=2250.635 E(ANGL)=2016.241 | | E(DIHE)=1476.019 E(IMPR)=206.747 E(VDW )=318.209 E(ELEC)=-15530.670 | | E(HARM)=0.000 E(CDIH)=13.116 E(NCS )=0.000 E(NOE )=29.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1872.949 E(kin)=7408.271 temperature=499.968 | | Etotal =-9281.219 grad(E)=35.059 E(BOND)=2265.965 E(ANGL)=2003.030 | | E(DIHE)=1474.951 E(IMPR)=221.997 E(VDW )=310.505 E(ELEC)=-15602.182 | | E(HARM)=0.000 E(CDIH)=15.456 E(NCS )=0.000 E(NOE )=29.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.397 E(kin)=48.384 temperature=3.265 | | Etotal =58.137 grad(E)=0.287 E(BOND)=50.369 E(ANGL)=38.511 | | E(DIHE)=9.094 E(IMPR)=8.525 E(VDW )=24.497 E(ELEC)=49.664 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=6.761 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1609.350 E(kin)=7414.015 temperature=500.356 | | Etotal =-9023.365 grad(E)=35.207 E(BOND)=2302.014 E(ANGL)=2065.268 | | E(DIHE)=1517.223 E(IMPR)=236.881 E(VDW )=440.472 E(ELEC)=-15639.376 | | E(HARM)=0.000 E(CDIH)=18.216 E(NCS )=0.000 E(NOE )=35.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=510.500 E(kin)=51.341 temperature=3.465 | | Etotal =507.736 grad(E)=0.644 E(BOND)=87.997 E(ANGL)=53.252 | | E(DIHE)=65.565 E(IMPR)=15.452 E(VDW )=126.762 E(ELEC)=289.051 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=8.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1851.574 E(kin)=7423.666 temperature=501.007 | | Etotal =-9275.240 grad(E)=35.170 E(BOND)=2284.390 E(ANGL)=2014.444 | | E(DIHE)=1492.232 E(IMPR)=214.233 E(VDW )=250.506 E(ELEC)=-15575.312 | | E(HARM)=0.000 E(CDIH)=15.801 E(NCS )=0.000 E(NOE )=28.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1783.679 E(kin)=7413.412 temperature=500.315 | | Etotal =-9197.091 grad(E)=35.214 E(BOND)=2286.734 E(ANGL)=2022.817 | | E(DIHE)=1481.930 E(IMPR)=221.997 E(VDW )=264.447 E(ELEC)=-15516.713 | | E(HARM)=0.000 E(CDIH)=13.522 E(NCS )=0.000 E(NOE )=28.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.363 E(kin)=45.619 temperature=3.079 | | Etotal =56.037 grad(E)=0.160 E(BOND)=45.413 E(ANGL)=31.809 | | E(DIHE)=7.570 E(IMPR)=7.855 E(VDW )=20.962 E(ELEC)=50.862 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=3.619 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1614.331 E(kin)=7413.997 temperature=500.354 | | Etotal =-9028.328 grad(E)=35.207 E(BOND)=2301.577 E(ANGL)=2064.055 | | E(DIHE)=1516.215 E(IMPR)=236.456 E(VDW )=435.443 E(ELEC)=-15635.871 | | E(HARM)=0.000 E(CDIH)=18.082 E(NCS )=0.000 E(NOE )=35.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=504.021 E(kin)=51.187 temperature=3.454 | | Etotal =501.355 grad(E)=0.636 E(BOND)=87.107 E(ANGL)=53.232 | | E(DIHE)=64.901 E(IMPR)=15.488 E(VDW )=128.382 E(ELEC)=285.753 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=8.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1832.423 E(kin)=7409.635 temperature=500.060 | | Etotal =-9242.058 grad(E)=35.217 E(BOND)=2253.608 E(ANGL)=2024.803 | | E(DIHE)=1494.884 E(IMPR)=214.792 E(VDW )=275.055 E(ELEC)=-15556.194 | | E(HARM)=0.000 E(CDIH)=22.987 E(NCS )=0.000 E(NOE )=28.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1822.022 E(kin)=7405.949 temperature=499.811 | | Etotal =-9227.971 grad(E)=35.128 E(BOND)=2277.469 E(ANGL)=1993.657 | | E(DIHE)=1512.264 E(IMPR)=216.312 E(VDW )=334.511 E(ELEC)=-15604.138 | | E(HARM)=0.000 E(CDIH)=14.325 E(NCS )=0.000 E(NOE )=27.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.989 E(kin)=32.756 temperature=2.211 | | Etotal =31.842 grad(E)=0.160 E(BOND)=44.886 E(ANGL)=40.141 | | E(DIHE)=10.466 E(IMPR)=5.664 E(VDW )=37.527 E(ELEC)=41.425 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=6.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1620.100 E(kin)=7413.774 temperature=500.339 | | Etotal =-9033.874 grad(E)=35.205 E(BOND)=2300.907 E(ANGL)=2062.099 | | E(DIHE)=1516.105 E(IMPR)=235.896 E(VDW )=432.639 E(ELEC)=-15634.990 | | E(HARM)=0.000 E(CDIH)=17.977 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 1800 steps ----------------------- | E(kin)+E(total)=498.149 E(kin)=50.782 temperature=3.427 | | Etotal =495.459 grad(E)=0.627 E(BOND)=86.305 E(ANGL)=54.162 | | E(DIHE)=64.020 E(IMPR)=15.654 E(VDW )=127.822 E(ELEC)=281.889 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=8.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1712.244 E(kin)=7388.144 temperature=498.610 | | Etotal =-9100.388 grad(E)=35.468 E(BOND)=2302.280 E(ANGL)=2062.453 | | E(DIHE)=1478.033 E(IMPR)=221.853 E(VDW )=325.035 E(ELEC)=-15554.983 | | E(HARM)=0.000 E(CDIH)=31.539 E(NCS )=0.000 E(NOE )=33.402 | | 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)=-1817.511 E(kin)=7393.733 temperature=498.987 | | Etotal =-9211.245 grad(E)=35.147 E(BOND)=2275.688 E(ANGL)=2046.343 | | E(DIHE)=1490.848 E(IMPR)=218.133 E(VDW )=250.852 E(ELEC)=-15537.486 | | E(HARM)=0.000 E(CDIH)=16.284 E(NCS )=0.000 E(NOE )=28.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.855 E(kin)=43.398 temperature=2.929 | | Etotal =78.896 grad(E)=0.263 E(BOND)=44.622 E(ANGL)=46.205 | | E(DIHE)=6.794 E(IMPR)=5.525 E(VDW )=50.029 E(ELEC)=48.174 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=6.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1625.436 E(kin)=7413.232 temperature=500.303 | | Etotal =-9038.668 grad(E)=35.203 E(BOND)=2300.226 E(ANGL)=2061.673 | | E(DIHE)=1515.423 E(IMPR)=235.416 E(VDW )=427.726 E(ELEC)=-15632.355 | | E(HARM)=0.000 E(CDIH)=17.932 E(NCS )=0.000 E(NOE )=35.291 | | 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 1850 steps ----------------------- | E(kin)+E(total)=492.505 E(kin)=50.701 temperature=3.422 | | Etotal =489.735 grad(E)=0.620 E(BOND)=85.544 E(ANGL)=54.023 | | E(DIHE)=63.292 E(IMPR)=15.734 E(VDW )=129.744 E(ELEC)=278.615 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=8.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1668.114 E(kin)=7417.454 temperature=500.588 | | Etotal =-9085.567 grad(E)=35.381 E(BOND)=2238.066 E(ANGL)=2040.751 | | E(DIHE)=1478.487 E(IMPR)=226.080 E(VDW )=126.421 E(ELEC)=-15243.305 | | E(HARM)=0.000 E(CDIH)=16.452 E(NCS )=0.000 E(NOE )=31.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1700.370 E(kin)=7403.212 temperature=499.627 | | Etotal =-9103.582 grad(E)=35.327 E(BOND)=2286.931 E(ANGL)=2051.495 | | E(DIHE)=1472.553 E(IMPR)=220.536 E(VDW )=262.433 E(ELEC)=-15445.636 | | E(HARM)=0.000 E(CDIH)=16.301 E(NCS )=0.000 E(NOE )=31.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.478 E(kin)=32.946 temperature=2.223 | | Etotal =37.659 grad(E)=0.183 E(BOND)=51.575 E(ANGL)=36.426 | | E(DIHE)=8.174 E(IMPR)=5.450 E(VDW )=58.111 E(ELEC)=85.316 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=3.408 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1627.408 E(kin)=7412.968 temperature=500.285 | | Etotal =-9040.376 grad(E)=35.207 E(BOND)=2299.876 E(ANGL)=2061.405 | | E(DIHE)=1514.295 E(IMPR)=235.025 E(VDW )=423.376 E(ELEC)=-15627.441 | | E(HARM)=0.000 E(CDIH)=17.889 E(NCS )=0.000 E(NOE )=35.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=486.140 E(kin)=50.340 temperature=3.397 | | Etotal =483.399 grad(E)=0.613 E(BOND)=84.851 E(ANGL)=53.659 | | E(DIHE)=62.843 E(IMPR)=15.732 E(VDW )=131.071 E(ELEC)=276.891 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=8.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1647.482 E(kin)=7491.814 temperature=505.606 | | Etotal =-9139.296 grad(E)=35.385 E(BOND)=2227.367 E(ANGL)=2101.209 | | E(DIHE)=1485.811 E(IMPR)=240.549 E(VDW )=261.719 E(ELEC)=-15510.922 | | E(HARM)=0.000 E(CDIH)=19.055 E(NCS )=0.000 E(NOE )=35.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1689.240 E(kin)=7408.664 temperature=499.995 | | Etotal =-9097.904 grad(E)=35.381 E(BOND)=2290.091 E(ANGL)=2081.006 | | E(DIHE)=1468.641 E(IMPR)=231.763 E(VDW )=172.634 E(ELEC)=-15396.233 | | E(HARM)=0.000 E(CDIH)=17.657 E(NCS )=0.000 E(NOE )=36.538 | | 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)=32.247 E(kin)=42.463 temperature=2.866 | | Etotal =49.491 grad(E)=0.160 E(BOND)=45.934 E(ANGL)=24.773 | | E(DIHE)=8.582 E(IMPR)=7.849 E(VDW )=78.905 E(ELEC)=93.242 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=5.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1628.993 E(kin)=7412.858 temperature=500.278 | | Etotal =-9041.851 grad(E)=35.211 E(BOND)=2299.625 E(ANGL)=2061.908 | | E(DIHE)=1513.124 E(IMPR)=234.941 E(VDW )=416.947 E(ELEC)=-15621.513 | | E(HARM)=0.000 E(CDIH)=17.883 E(NCS )=0.000 E(NOE )=35.234 | | 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 1950 steps ----------------------- | E(kin)+E(total)=479.994 E(kin)=50.158 temperature=3.385 | | Etotal =477.313 grad(E)=0.607 E(BOND)=84.093 E(ANGL)=53.205 | | E(DIHE)=62.466 E(IMPR)=15.588 E(VDW )=135.902 E(ELEC)=276.154 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=8.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1748.677 E(kin)=7384.164 temperature=498.341 | | Etotal =-9132.841 grad(E)=35.767 E(BOND)=2243.312 E(ANGL)=2090.230 | | E(DIHE)=1480.882 E(IMPR)=214.031 E(VDW )=229.654 E(ELEC)=-15441.656 | | E(HARM)=0.000 E(CDIH)=15.685 E(NCS )=0.000 E(NOE )=35.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1704.993 E(kin)=7420.413 temperature=500.787 | | Etotal =-9125.406 grad(E)=35.373 E(BOND)=2285.463 E(ANGL)=2081.764 | | E(DIHE)=1481.243 E(IMPR)=226.541 E(VDW )=246.153 E(ELEC)=-15501.780 | | E(HARM)=0.000 E(CDIH)=17.301 E(NCS )=0.000 E(NOE )=37.910 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.650 E(kin)=40.826 temperature=2.755 | | Etotal =45.749 grad(E)=0.293 E(BOND)=42.933 E(ANGL)=26.413 | | E(DIHE)=5.045 E(IMPR)=10.453 E(VDW )=15.972 E(ELEC)=35.113 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=5.240 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1630.893 E(kin)=7413.047 temperature=500.290 | | Etotal =-9043.940 grad(E)=35.215 E(BOND)=2299.271 E(ANGL)=2062.404 | | E(DIHE)=1512.327 E(IMPR)=234.731 E(VDW )=412.677 E(ELEC)=-15618.519 | | E(HARM)=0.000 E(CDIH)=17.868 E(NCS )=0.000 E(NOE )=35.301 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=474.115 E(kin)=49.960 temperature=3.372 | | Etotal =471.545 grad(E)=0.601 E(BOND)=83.341 E(ANGL)=52.792 | | E(DIHE)=61.886 E(IMPR)=15.536 E(VDW )=136.840 E(ELEC)=273.377 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=8.345 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : -0.03594 0.01762 -0.03344 ang. mom. [amu A/ps] :-155237.70893 -44613.59179-200586.60884 kin. ener. [Kcal/mol] : 0.80817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 581998 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)=-613.858 E(kin)=7429.724 temperature=501.416 | | Etotal =-8043.582 grad(E)=35.312 E(BOND)=2201.660 E(ANGL)=2148.274 | | E(DIHE)=2468.136 E(IMPR)=299.644 E(VDW )=229.654 E(ELEC)=-15441.656 | | E(HARM)=0.000 E(CDIH)=15.685 E(NCS )=0.000 E(NOE )=35.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-825.369 E(kin)=7419.608 temperature=500.733 | | Etotal =-8244.978 grad(E)=35.113 E(BOND)=2268.805 E(ANGL)=2067.595 | | E(DIHE)=2367.795 E(IMPR)=279.684 E(VDW )=311.637 E(ELEC)=-15595.508 | | E(HARM)=0.000 E(CDIH)=17.501 E(NCS )=0.000 E(NOE )=37.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-691.635 E(kin)=7434.335 temperature=501.727 | | Etotal =-8125.970 grad(E)=35.889 E(BOND)=2340.047 E(ANGL)=2112.964 | | E(DIHE)=2381.641 E(IMPR)=277.493 E(VDW )=265.429 E(ELEC)=-15561.715 | | E(HARM)=0.000 E(CDIH)=14.916 E(NCS )=0.000 E(NOE )=43.256 | | 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)=101.096 E(kin)=61.455 temperature=4.147 | | Etotal =120.210 grad(E)=0.456 E(BOND)=58.267 E(ANGL)=43.585 | | E(DIHE)=34.449 E(IMPR)=9.715 E(VDW )=25.108 E(ELEC)=61.335 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=7.627 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-911.871 E(kin)=7390.855 temperature=498.793 | | Etotal =-8302.726 grad(E)=35.446 E(BOND)=2291.078 E(ANGL)=2120.245 | | E(DIHE)=2339.814 E(IMPR)=272.853 E(VDW )=182.518 E(ELEC)=-15554.390 | | E(HARM)=0.000 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=30.193 | | 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)=-835.211 E(kin)=7420.342 temperature=500.783 | | Etotal =-8255.553 grad(E)=35.648 E(BOND)=2320.224 E(ANGL)=2137.516 | | E(DIHE)=2338.048 E(IMPR)=279.051 E(VDW )=221.147 E(ELEC)=-15602.429 | | E(HARM)=0.000 E(CDIH)=16.824 E(NCS )=0.000 E(NOE )=34.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.929 E(kin)=44.539 temperature=3.006 | | Etotal =69.300 grad(E)=0.349 E(BOND)=52.355 E(ANGL)=48.441 | | E(DIHE)=10.305 E(IMPR)=9.494 E(VDW )=44.679 E(ELEC)=39.402 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=2.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-763.423 E(kin)=7427.338 temperature=501.255 | | Etotal =-8190.761 grad(E)=35.769 E(BOND)=2330.136 E(ANGL)=2125.240 | | E(DIHE)=2359.844 E(IMPR)=278.272 E(VDW )=243.288 E(ELEC)=-15582.072 | | E(HARM)=0.000 E(CDIH)=15.870 E(NCS )=0.000 E(NOE )=38.660 | | 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 100 steps ----------------------- | E(kin)+E(total)=107.055 E(kin)=54.122 temperature=3.653 | | Etotal =117.577 grad(E)=0.424 E(BOND)=56.270 E(ANGL)=47.684 | | E(DIHE)=33.490 E(IMPR)=9.637 E(VDW )=42.468 E(ELEC)=55.423 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=7.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-820.017 E(kin)=7477.878 temperature=504.666 | | Etotal =-8297.895 grad(E)=35.397 E(BOND)=2247.256 E(ANGL)=2058.042 | | E(DIHE)=2357.774 E(IMPR)=264.116 E(VDW )=343.880 E(ELEC)=-15620.608 | | E(HARM)=0.000 E(CDIH)=19.491 E(NCS )=0.000 E(NOE )=32.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-829.487 E(kin)=7399.427 temperature=499.371 | | Etotal =-8228.914 grad(E)=35.601 E(BOND)=2310.562 E(ANGL)=2096.234 | | E(DIHE)=2349.364 E(IMPR)=261.100 E(VDW )=263.828 E(ELEC)=-15561.009 | | E(HARM)=0.000 E(CDIH)=18.506 E(NCS )=0.000 E(NOE )=32.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.551 E(kin)=40.676 temperature=2.745 | | Etotal =49.221 grad(E)=0.314 E(BOND)=42.368 E(ANGL)=44.951 | | E(DIHE)=14.383 E(IMPR)=9.778 E(VDW )=49.137 E(ELEC)=38.234 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=3.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-785.444 E(kin)=7418.035 temperature=500.627 | | Etotal =-8203.479 grad(E)=35.713 E(BOND)=2323.611 E(ANGL)=2115.571 | | E(DIHE)=2356.351 E(IMPR)=272.548 E(VDW )=250.135 E(ELEC)=-15575.051 | | E(HARM)=0.000 E(CDIH)=16.749 E(NCS )=0.000 E(NOE )=36.607 | | 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 150 steps ----------------------- | E(kin)+E(total)=95.424 E(kin)=51.744 temperature=3.492 | | Etotal =101.722 grad(E)=0.398 E(BOND)=52.862 E(ANGL)=48.748 | | E(DIHE)=29.001 E(IMPR)=12.622 E(VDW )=45.836 E(ELEC)=51.319 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=7.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-966.522 E(kin)=7401.532 temperature=499.513 | | Etotal =-8368.054 grad(E)=35.482 E(BOND)=2283.330 E(ANGL)=2082.480 | | E(DIHE)=2302.872 E(IMPR)=247.682 E(VDW )=347.056 E(ELEC)=-15678.960 | | E(HARM)=0.000 E(CDIH)=16.145 E(NCS )=0.000 E(NOE )=31.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-877.149 E(kin)=7425.730 temperature=501.146 | | Etotal =-8302.878 grad(E)=35.564 E(BOND)=2311.624 E(ANGL)=2103.969 | | E(DIHE)=2320.378 E(IMPR)=258.790 E(VDW )=301.980 E(ELEC)=-15647.469 | | E(HARM)=0.000 E(CDIH)=16.625 E(NCS )=0.000 E(NOE )=31.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.930 E(kin)=51.627 temperature=3.484 | | Etotal =81.399 grad(E)=0.340 E(BOND)=49.505 E(ANGL)=42.475 | | E(DIHE)=10.343 E(IMPR)=7.948 E(VDW )=28.638 E(ELEC)=48.665 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=2.449 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-808.370 E(kin)=7419.958 temperature=500.757 | | Etotal =-8228.329 grad(E)=35.676 E(BOND)=2320.614 E(ANGL)=2112.671 | | E(DIHE)=2347.358 E(IMPR)=269.109 E(VDW )=263.096 E(ELEC)=-15593.156 | | E(HARM)=0.000 E(CDIH)=16.718 E(NCS )=0.000 E(NOE )=35.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.614 E(kin)=51.822 temperature=3.497 | | Etotal =106.158 grad(E)=0.390 E(BOND)=52.301 E(ANGL)=47.524 | | E(DIHE)=30.003 E(IMPR)=13.068 E(VDW )=47.798 E(ELEC)=59.587 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=6.615 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.07353 -0.04738 0.00698 ang. mom. [amu A/ps] : -47383.74985 -66434.19994 -36683.70378 kin. ener. [Kcal/mol] : 2.28722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-1277.658 E(kin)=6976.342 temperature=470.818 | | Etotal =-8254.000 grad(E)=35.000 E(BOND)=2241.135 E(ANGL)=2139.655 | | E(DIHE)=2302.872 E(IMPR)=346.754 E(VDW )=347.056 E(ELEC)=-15678.960 | | E(HARM)=0.000 E(CDIH)=16.145 E(NCS )=0.000 E(NOE )=31.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1460.053 E(kin)=7048.633 temperature=475.697 | | Etotal =-8508.686 grad(E)=35.264 E(BOND)=2250.494 E(ANGL)=1923.643 | | E(DIHE)=2322.673 E(IMPR)=285.643 E(VDW )=276.186 E(ELEC)=-15615.428 | | E(HARM)=0.000 E(CDIH)=17.372 E(NCS )=0.000 E(NOE )=30.731 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1400.387 E(kin)=7063.723 temperature=476.715 | | Etotal =-8464.110 grad(E)=35.013 E(BOND)=2272.381 E(ANGL)=2000.042 | | E(DIHE)=2309.618 E(IMPR)=305.014 E(VDW )=264.850 E(ELEC)=-15660.537 | | E(HARM)=0.000 E(CDIH)=12.938 E(NCS )=0.000 E(NOE )=31.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.560 E(kin)=58.561 temperature=3.952 | | Etotal =103.039 grad(E)=0.231 E(BOND)=31.863 E(ANGL)=59.206 | | E(DIHE)=13.732 E(IMPR)=16.262 E(VDW )=25.587 E(ELEC)=42.412 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=1.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1662.007 E(kin)=7060.052 temperature=476.467 | | Etotal =-8722.059 grad(E)=34.751 E(BOND)=2213.229 E(ANGL)=1994.546 | | E(DIHE)=2303.839 E(IMPR)=297.658 E(VDW )=294.588 E(ELEC)=-15878.345 | | E(HARM)=0.000 E(CDIH)=12.850 E(NCS )=0.000 E(NOE )=39.575 | | 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)=-1520.895 E(kin)=7063.142 temperature=476.676 | | Etotal =-8584.037 grad(E)=34.858 E(BOND)=2258.324 E(ANGL)=1967.659 | | E(DIHE)=2311.150 E(IMPR)=285.844 E(VDW )=292.986 E(ELEC)=-15747.406 | | E(HARM)=0.000 E(CDIH)=15.729 E(NCS )=0.000 E(NOE )=31.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.583 E(kin)=43.756 temperature=2.953 | | Etotal =87.647 grad(E)=0.364 E(BOND)=31.827 E(ANGL)=40.847 | | E(DIHE)=15.523 E(IMPR)=8.474 E(VDW )=12.825 E(ELEC)=86.277 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=7.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1460.641 E(kin)=7063.432 temperature=476.696 | | Etotal =-8524.074 grad(E)=34.935 E(BOND)=2265.352 E(ANGL)=1983.850 | | E(DIHE)=2310.384 E(IMPR)=295.429 E(VDW )=278.918 E(ELEC)=-15703.972 | | E(HARM)=0.000 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=31.630 | | 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)=101.502 E(kin)=51.692 temperature=3.489 | | Etotal =112.894 grad(E)=0.315 E(BOND)=32.611 E(ANGL)=53.377 | | E(DIHE)=14.675 E(IMPR)=16.125 E(VDW )=24.648 E(ELEC)=80.671 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=5.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1708.237 E(kin)=6967.382 temperature=470.213 | | Etotal =-8675.619 grad(E)=34.723 E(BOND)=2254.004 E(ANGL)=1992.434 | | E(DIHE)=2330.399 E(IMPR)=305.471 E(VDW )=263.802 E(ELEC)=-15862.151 | | E(HARM)=0.000 E(CDIH)=14.019 E(NCS )=0.000 E(NOE )=26.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1667.275 E(kin)=7041.373 temperature=475.207 | | Etotal =-8708.648 grad(E)=34.633 E(BOND)=2244.390 E(ANGL)=1942.241 | | E(DIHE)=2318.530 E(IMPR)=299.870 E(VDW )=312.919 E(ELEC)=-15870.677 | | E(HARM)=0.000 E(CDIH)=16.820 E(NCS )=0.000 E(NOE )=27.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.807 E(kin)=50.350 temperature=3.398 | | Etotal =61.406 grad(E)=0.341 E(BOND)=45.566 E(ANGL)=34.988 | | E(DIHE)=9.677 E(IMPR)=6.349 E(VDW )=22.099 E(ELEC)=39.787 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=4.938 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1529.519 E(kin)=7056.079 temperature=476.199 | | Etotal =-8585.598 grad(E)=34.835 E(BOND)=2258.365 E(ANGL)=1969.981 | | E(DIHE)=2313.099 E(IMPR)=296.910 E(VDW )=290.252 E(ELEC)=-15759.540 | | E(HARM)=0.000 E(CDIH)=15.162 E(NCS )=0.000 E(NOE )=30.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.647 E(kin)=52.293 temperature=3.529 | | Etotal =131.621 grad(E)=0.354 E(BOND)=38.714 E(ANGL)=51.886 | | E(DIHE)=13.767 E(IMPR)=13.826 E(VDW )=28.717 E(ELEC)=105.080 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=5.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1662.996 E(kin)=7067.098 temperature=476.943 | | Etotal =-8730.094 grad(E)=34.707 E(BOND)=2241.170 E(ANGL)=1942.848 | | E(DIHE)=2311.014 E(IMPR)=294.149 E(VDW )=327.240 E(ELEC)=-15901.652 | | E(HARM)=0.000 E(CDIH)=16.210 E(NCS )=0.000 E(NOE )=38.927 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1660.003 E(kin)=7035.775 temperature=474.829 | | Etotal =-8695.778 grad(E)=34.645 E(BOND)=2242.689 E(ANGL)=1947.091 | | E(DIHE)=2313.490 E(IMPR)=307.303 E(VDW )=308.111 E(ELEC)=-15865.444 | | E(HARM)=0.000 E(CDIH)=13.278 E(NCS )=0.000 E(NOE )=37.705 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.874 E(kin)=44.516 temperature=3.004 | | Etotal =46.872 grad(E)=0.206 E(BOND)=41.772 E(ANGL)=28.038 | | E(DIHE)=10.806 E(IMPR)=8.718 E(VDW )=27.970 E(ELEC)=31.076 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=4.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1562.140 E(kin)=7051.003 temperature=475.857 | | Etotal =-8613.143 grad(E)=34.787 E(BOND)=2254.446 E(ANGL)=1964.258 | | E(DIHE)=2313.197 E(IMPR)=299.508 E(VDW )=294.717 E(ELEC)=-15786.016 | | E(HARM)=0.000 E(CDIH)=14.691 E(NCS )=0.000 E(NOE )=32.056 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.357 E(kin)=51.221 temperature=3.457 | | Etotal =125.772 grad(E)=0.333 E(BOND)=40.079 E(ANGL)=48.103 | | E(DIHE)=13.091 E(IMPR)=13.514 E(VDW )=29.562 E(ELEC)=103.082 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=6.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.00610 0.01093 0.09127 ang. mom. [amu A/ps] : -27110.37319-104974.25111 64195.71964 kin. ener. [Kcal/mol] : 2.52108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-1951.682 E(kin)=6649.601 temperature=448.767 | | Etotal =-8601.284 grad(E)=34.290 E(BOND)=2199.525 E(ANGL)=1995.644 | | E(DIHE)=2311.014 E(IMPR)=411.808 E(VDW )=327.240 E(ELEC)=-15901.652 | | E(HARM)=0.000 E(CDIH)=16.210 E(NCS )=0.000 E(NOE )=38.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2343.319 E(kin)=6614.590 temperature=446.404 | | Etotal =-8957.910 grad(E)=33.817 E(BOND)=2245.868 E(ANGL)=1863.245 | | E(DIHE)=2273.413 E(IMPR)=344.720 E(VDW )=429.419 E(ELEC)=-16151.085 | | E(HARM)=0.000 E(CDIH)=14.158 E(NCS )=0.000 E(NOE )=22.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2140.080 E(kin)=6714.985 temperature=453.180 | | Etotal =-8855.065 grad(E)=33.803 E(BOND)=2197.379 E(ANGL)=1895.387 | | E(DIHE)=2296.585 E(IMPR)=354.676 E(VDW )=393.324 E(ELEC)=-16039.164 | | E(HARM)=0.000 E(CDIH)=14.342 E(NCS )=0.000 E(NOE )=32.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.688 E(kin)=56.844 temperature=3.836 | | Etotal =133.516 grad(E)=0.340 E(BOND)=43.763 E(ANGL)=48.516 | | E(DIHE)=12.023 E(IMPR)=19.385 E(VDW )=28.933 E(ELEC)=76.987 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=4.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2533.167 E(kin)=6681.892 temperature=450.946 | | Etotal =-9215.059 grad(E)=32.839 E(BOND)=2166.740 E(ANGL)=1742.738 | | E(DIHE)=2298.544 E(IMPR)=332.372 E(VDW )=375.361 E(ELEC)=-16166.832 | | E(HARM)=0.000 E(CDIH)=11.670 E(NCS )=0.000 E(NOE )=24.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2395.905 E(kin)=6691.705 temperature=451.609 | | Etotal =-9087.611 grad(E)=33.455 E(BOND)=2162.326 E(ANGL)=1818.843 | | E(DIHE)=2299.492 E(IMPR)=350.739 E(VDW )=440.071 E(ELEC)=-16209.534 | | E(HARM)=0.000 E(CDIH)=15.092 E(NCS )=0.000 E(NOE )=35.361 | | 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 50 steps ----------------------- | E(kin)+E(total)=73.385 E(kin)=53.599 temperature=3.617 | | Etotal =97.838 grad(E)=0.407 E(BOND)=45.883 E(ANGL)=44.713 | | E(DIHE)=13.511 E(IMPR)=11.396 E(VDW )=32.185 E(ELEC)=47.390 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=6.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2267.993 E(kin)=6703.345 temperature=452.394 | | Etotal =-8971.338 grad(E)=33.629 E(BOND)=2179.852 E(ANGL)=1857.115 | | E(DIHE)=2298.038 E(IMPR)=352.708 E(VDW )=416.697 E(ELEC)=-16124.349 | | E(HARM)=0.000 E(CDIH)=14.717 E(NCS )=0.000 E(NOE )=33.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.412 E(kin)=56.458 temperature=3.810 | | Etotal =164.981 grad(E)=0.413 E(BOND)=48.139 E(ANGL)=60.343 | | E(DIHE)=12.871 E(IMPR)=16.022 E(VDW )=38.507 E(ELEC)=106.503 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=5.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2530.361 E(kin)=6700.944 temperature=452.232 | | Etotal =-9231.304 grad(E)=32.888 E(BOND)=2136.466 E(ANGL)=1788.844 | | E(DIHE)=2293.438 E(IMPR)=307.155 E(VDW )=414.315 E(ELEC)=-16211.152 | | E(HARM)=0.000 E(CDIH)=9.536 E(NCS )=0.000 E(NOE )=30.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2488.760 E(kin)=6667.777 temperature=449.994 | | Etotal =-9156.537 grad(E)=33.343 E(BOND)=2138.503 E(ANGL)=1846.506 | | E(DIHE)=2295.781 E(IMPR)=330.322 E(VDW )=392.783 E(ELEC)=-16207.463 | | E(HARM)=0.000 E(CDIH)=14.503 E(NCS )=0.000 E(NOE )=32.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.226 E(kin)=45.730 temperature=3.086 | | Etotal =51.626 grad(E)=0.284 E(BOND)=30.699 E(ANGL)=41.272 | | E(DIHE)=7.647 E(IMPR)=12.201 E(VDW )=32.105 E(ELEC)=41.104 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=4.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2341.582 E(kin)=6691.489 temperature=451.594 | | Etotal =-9033.071 grad(E)=33.534 E(BOND)=2166.069 E(ANGL)=1853.579 | | E(DIHE)=2297.286 E(IMPR)=345.246 E(VDW )=408.726 E(ELEC)=-16152.054 | | E(HARM)=0.000 E(CDIH)=14.646 E(NCS )=0.000 E(NOE )=33.432 | | 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 150 steps ----------------------- | E(kin)+E(total)=170.053 E(kin)=55.706 temperature=3.760 | | Etotal =163.267 grad(E)=0.399 E(BOND)=47.318 E(ANGL)=54.958 | | E(DIHE)=11.448 E(IMPR)=18.224 E(VDW )=38.200 E(ELEC)=98.286 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=5.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2418.237 E(kin)=6723.838 temperature=453.777 | | Etotal =-9142.074 grad(E)=33.009 E(BOND)=2111.805 E(ANGL)=1839.014 | | E(DIHE)=2306.916 E(IMPR)=327.003 E(VDW )=322.257 E(ELEC)=-16102.761 | | E(HARM)=0.000 E(CDIH)=19.573 E(NCS )=0.000 E(NOE )=34.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2476.806 E(kin)=6655.123 temperature=449.140 | | Etotal =-9131.929 grad(E)=33.291 E(BOND)=2132.297 E(ANGL)=1843.227 | | E(DIHE)=2300.780 E(IMPR)=325.898 E(VDW )=325.775 E(ELEC)=-16107.348 | | E(HARM)=0.000 E(CDIH)=14.754 E(NCS )=0.000 E(NOE )=32.688 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.328 E(kin)=43.732 temperature=2.951 | | Etotal =72.942 grad(E)=0.337 E(BOND)=40.132 E(ANGL)=39.047 | | E(DIHE)=7.834 E(IMPR)=8.850 E(VDW )=46.856 E(ELEC)=88.931 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=4.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2375.388 E(kin)=6682.398 temperature=450.980 | | Etotal =-9057.785 grad(E)=33.473 E(BOND)=2157.626 E(ANGL)=1850.991 | | E(DIHE)=2298.159 E(IMPR)=340.409 E(VDW )=387.988 E(ELEC)=-16140.877 | | E(HARM)=0.000 E(CDIH)=14.673 E(NCS )=0.000 E(NOE )=33.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.235 E(kin)=55.258 temperature=3.729 | | Etotal =152.167 grad(E)=0.398 E(BOND)=47.914 E(ANGL)=51.638 | | E(DIHE)=10.767 E(IMPR)=18.408 E(VDW )=54.161 E(ELEC)=97.964 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.02474 -0.02587 -0.06017 ang. mom. [amu A/ps] :-136460.29836 60274.25756 105729.11429 kin. ener. [Kcal/mol] : 1.45609 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-2575.271 E(kin)=6419.689 temperature=433.251 | | Etotal =-8994.960 grad(E)=32.707 E(BOND)=2074.536 E(ANGL)=1892.596 | | E(DIHE)=2306.916 E(IMPR)=457.804 E(VDW )=322.257 E(ELEC)=-16102.761 | | E(HARM)=0.000 E(CDIH)=19.573 E(NCS )=0.000 E(NOE )=34.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3118.002 E(kin)=6291.784 temperature=424.619 | | Etotal =-9409.786 grad(E)=32.223 E(BOND)=2028.958 E(ANGL)=1826.217 | | E(DIHE)=2308.698 E(IMPR)=342.383 E(VDW )=348.751 E(ELEC)=-16306.990 | | E(HARM)=0.000 E(CDIH)=12.426 E(NCS )=0.000 E(NOE )=29.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2906.073 E(kin)=6361.892 temperature=429.350 | | Etotal =-9267.965 grad(E)=32.487 E(BOND)=2079.902 E(ANGL)=1812.239 | | E(DIHE)=2320.115 E(IMPR)=387.403 E(VDW )=298.134 E(ELEC)=-16211.042 | | E(HARM)=0.000 E(CDIH)=13.787 E(NCS )=0.000 E(NOE )=31.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.320 E(kin)=48.995 temperature=3.307 | | Etotal =150.205 grad(E)=0.313 E(BOND)=35.498 E(ANGL)=46.350 | | E(DIHE)=10.517 E(IMPR)=29.044 E(VDW )=26.306 E(ELEC)=95.564 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=4.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3240.804 E(kin)=6346.145 temperature=428.287 | | Etotal =-9586.950 grad(E)=31.709 E(BOND)=1997.298 E(ANGL)=1829.975 | | E(DIHE)=2301.110 E(IMPR)=335.512 E(VDW )=446.113 E(ELEC)=-16548.085 | | E(HARM)=0.000 E(CDIH)=16.017 E(NCS )=0.000 E(NOE )=35.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3204.172 E(kin)=6312.942 temperature=426.047 | | Etotal =-9517.115 grad(E)=32.156 E(BOND)=2060.470 E(ANGL)=1785.844 | | E(DIHE)=2301.744 E(IMPR)=347.725 E(VDW )=401.494 E(ELEC)=-16459.109 | | E(HARM)=0.000 E(CDIH)=14.415 E(NCS )=0.000 E(NOE )=30.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.221 E(kin)=44.559 temperature=3.007 | | Etotal =69.008 grad(E)=0.218 E(BOND)=29.243 E(ANGL)=27.475 | | E(DIHE)=8.141 E(IMPR)=11.829 E(VDW )=33.810 E(ELEC)=77.883 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=2.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3055.123 E(kin)=6337.417 temperature=427.698 | | Etotal =-9392.540 grad(E)=32.322 E(BOND)=2070.186 E(ANGL)=1799.042 | | E(DIHE)=2310.930 E(IMPR)=367.564 E(VDW )=349.814 E(ELEC)=-16335.076 | | E(HARM)=0.000 E(CDIH)=14.101 E(NCS )=0.000 E(NOE )=30.900 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.339 E(kin)=52.839 temperature=3.566 | | Etotal =170.824 grad(E)=0.317 E(BOND)=33.942 E(ANGL)=40.321 | | E(DIHE)=13.146 E(IMPR)=29.755 E(VDW )=59.903 E(ELEC)=151.603 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=3.521 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3444.268 E(kin)=6327.475 temperature=427.027 | | Etotal =-9771.743 grad(E)=31.560 E(BOND)=2020.506 E(ANGL)=1777.624 | | E(DIHE)=2279.301 E(IMPR)=359.844 E(VDW )=433.835 E(ELEC)=-16683.011 | | E(HARM)=0.000 E(CDIH)=15.079 E(NCS )=0.000 E(NOE )=25.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3374.259 E(kin)=6322.803 temperature=426.712 | | Etotal =-9697.062 grad(E)=31.890 E(BOND)=2040.373 E(ANGL)=1754.954 | | E(DIHE)=2296.820 E(IMPR)=350.590 E(VDW )=490.951 E(ELEC)=-16682.317 | | E(HARM)=0.000 E(CDIH)=15.240 E(NCS )=0.000 E(NOE )=36.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.815 E(kin)=45.137 temperature=3.046 | | Etotal =49.113 grad(E)=0.220 E(BOND)=37.554 E(ANGL)=35.023 | | E(DIHE)=9.585 E(IMPR)=8.212 E(VDW )=35.324 E(ELEC)=48.450 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=5.233 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3161.501 E(kin)=6332.546 temperature=427.370 | | Etotal =-9494.047 grad(E)=32.178 E(BOND)=2060.248 E(ANGL)=1784.346 | | E(DIHE)=2306.226 E(IMPR)=361.906 E(VDW )=396.860 E(ELEC)=-16450.823 | | E(HARM)=0.000 E(CDIH)=14.481 E(NCS )=0.000 E(NOE )=32.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=221.719 E(kin)=50.871 temperature=3.433 | | Etotal =202.152 grad(E)=0.352 E(BOND)=37.890 E(ANGL)=43.871 | | E(DIHE)=13.787 E(IMPR)=26.014 E(VDW )=85.058 E(ELEC)=207.122 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=4.893 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3419.036 E(kin)=6208.954 temperature=419.029 | | Etotal =-9627.989 grad(E)=32.351 E(BOND)=2093.472 E(ANGL)=1788.299 | | E(DIHE)=2276.220 E(IMPR)=361.502 E(VDW )=495.607 E(ELEC)=-16697.120 | | E(HARM)=0.000 E(CDIH)=15.967 E(NCS )=0.000 E(NOE )=38.064 | | 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)=-3413.269 E(kin)=6292.333 temperature=424.656 | | Etotal =-9705.601 grad(E)=31.856 E(BOND)=2038.053 E(ANGL)=1758.659 | | E(DIHE)=2276.595 E(IMPR)=372.323 E(VDW )=460.896 E(ELEC)=-16658.967 | | E(HARM)=0.000 E(CDIH)=14.940 E(NCS )=0.000 E(NOE )=31.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.985 E(kin)=49.284 temperature=3.326 | | Etotal =56.217 grad(E)=0.362 E(BOND)=34.841 E(ANGL)=31.912 | | E(DIHE)=7.067 E(IMPR)=12.282 E(VDW )=20.978 E(ELEC)=33.583 | | E(HARM)=0.000 E(CDIH)=4.091 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 200 steps ----------------------------- | E(kin)+E(total)=-3224.443 E(kin)=6322.492 temperature=426.691 | | Etotal =-9546.936 grad(E)=32.098 E(BOND)=2054.699 E(ANGL)=1777.924 | | E(DIHE)=2298.819 E(IMPR)=364.510 E(VDW )=412.869 E(ELEC)=-16502.859 | | E(HARM)=0.000 E(CDIH)=14.595 E(NCS )=0.000 E(NOE )=32.506 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=221.420 E(kin)=53.398 temperature=3.604 | | Etotal =199.576 grad(E)=0.381 E(BOND)=38.374 E(ANGL)=42.683 | | E(DIHE)=17.879 E(IMPR)=23.782 E(VDW )=79.404 E(ELEC)=201.445 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=5.080 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : -0.01046 0.02367 -0.05370 ang. mom. [amu A/ps] :-296182.93303 127479.40752 -94190.14143 kin. ener. [Kcal/mol] : 1.05553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-3465.008 E(kin)=6002.336 temperature=405.085 | | Etotal =-9467.344 grad(E)=32.110 E(BOND)=2055.291 E(ANGL)=1842.525 | | E(DIHE)=2276.220 E(IMPR)=506.102 E(VDW )=495.607 E(ELEC)=-16697.120 | | E(HARM)=0.000 E(CDIH)=15.967 E(NCS )=0.000 E(NOE )=38.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4049.435 E(kin)=5975.791 temperature=403.293 | | Etotal =-10025.226 grad(E)=31.160 E(BOND)=1986.976 E(ANGL)=1627.110 | | E(DIHE)=2277.915 E(IMPR)=392.147 E(VDW )=503.337 E(ELEC)=-16864.653 | | E(HARM)=0.000 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=39.511 | | 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)=-3832.009 E(kin)=5997.984 temperature=404.791 | | Etotal =-9829.993 grad(E)=31.655 E(BOND)=2005.082 E(ANGL)=1699.284 | | E(DIHE)=2281.404 E(IMPR)=405.752 E(VDW )=508.664 E(ELEC)=-16779.421 | | E(HARM)=0.000 E(CDIH)=15.804 E(NCS )=0.000 E(NOE )=33.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.959 E(kin)=60.249 temperature=4.066 | | Etotal =131.298 grad(E)=0.308 E(BOND)=47.289 E(ANGL)=41.501 | | E(DIHE)=5.929 E(IMPR)=29.890 E(VDW )=27.211 E(ELEC)=62.959 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=3.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4164.160 E(kin)=5971.991 temperature=403.037 | | Etotal =-10136.151 grad(E)=31.114 E(BOND)=1948.110 E(ANGL)=1685.988 | | E(DIHE)=2317.702 E(IMPR)=336.673 E(VDW )=513.019 E(ELEC)=-16977.295 | | E(HARM)=0.000 E(CDIH)=14.670 E(NCS )=0.000 E(NOE )=24.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4132.618 E(kin)=5941.939 temperature=401.008 | | Etotal =-10074.557 grad(E)=31.232 E(BOND)=1966.138 E(ANGL)=1672.361 | | E(DIHE)=2300.069 E(IMPR)=338.987 E(VDW )=535.856 E(ELEC)=-16937.234 | | E(HARM)=0.000 E(CDIH)=14.711 E(NCS )=0.000 E(NOE )=34.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.309 E(kin)=34.219 temperature=2.309 | | Etotal =41.096 grad(E)=0.144 E(BOND)=40.653 E(ANGL)=33.327 | | E(DIHE)=10.254 E(IMPR)=18.184 E(VDW )=35.046 E(ELEC)=43.166 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=6.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3982.314 E(kin)=5969.961 temperature=402.900 | | Etotal =-9952.275 grad(E)=31.443 E(BOND)=1985.610 E(ANGL)=1685.822 | | E(DIHE)=2290.737 E(IMPR)=372.370 E(VDW )=522.260 E(ELEC)=-16858.327 | | E(HARM)=0.000 E(CDIH)=15.257 E(NCS )=0.000 E(NOE )=33.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.853 E(kin)=56.442 temperature=3.809 | | Etotal =156.259 grad(E)=0.320 E(BOND)=48.204 E(ANGL)=39.972 | | E(DIHE)=12.540 E(IMPR)=41.550 E(VDW )=34.193 E(ELEC)=95.602 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=5.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4144.233 E(kin)=5931.045 temperature=400.273 | | Etotal =-10075.278 grad(E)=31.457 E(BOND)=1977.047 E(ANGL)=1670.239 | | E(DIHE)=2301.013 E(IMPR)=352.295 E(VDW )=550.806 E(ELEC)=-16978.235 | | E(HARM)=0.000 E(CDIH)=13.323 E(NCS )=0.000 E(NOE )=38.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4157.912 E(kin)=5923.533 temperature=399.766 | | Etotal =-10081.445 grad(E)=31.228 E(BOND)=1967.629 E(ANGL)=1680.435 | | E(DIHE)=2303.492 E(IMPR)=345.244 E(VDW )=530.559 E(ELEC)=-16954.272 | | E(HARM)=0.000 E(CDIH)=16.587 E(NCS )=0.000 E(NOE )=28.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.522 E(kin)=35.183 temperature=2.374 | | Etotal =34.068 grad(E)=0.192 E(BOND)=47.293 E(ANGL)=23.344 | | E(DIHE)=9.579 E(IMPR)=7.180 E(VDW )=26.952 E(ELEC)=37.392 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4040.846 E(kin)=5954.485 temperature=401.855 | | Etotal =-9995.332 grad(E)=31.372 E(BOND)=1979.617 E(ANGL)=1684.027 | | E(DIHE)=2294.988 E(IMPR)=363.328 E(VDW )=525.026 E(ELEC)=-16890.309 | | E(HARM)=0.000 E(CDIH)=15.700 E(NCS )=0.000 E(NOE )=32.291 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.836 E(kin)=54.913 temperature=3.706 | | Etotal =142.732 grad(E)=0.302 E(BOND)=48.646 E(ANGL)=35.401 | | E(DIHE)=13.099 E(IMPR)=36.492 E(VDW )=32.201 E(ELEC)=92.763 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=5.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4169.637 E(kin)=5951.344 temperature=401.643 | | Etotal =-10120.981 grad(E)=31.437 E(BOND)=1987.177 E(ANGL)=1669.356 | | E(DIHE)=2287.490 E(IMPR)=397.714 E(VDW )=441.422 E(ELEC)=-16946.831 | | E(HARM)=0.000 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=29.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4174.910 E(kin)=5931.580 temperature=400.309 | | Etotal =-10106.489 grad(E)=31.150 E(BOND)=1966.475 E(ANGL)=1638.320 | | E(DIHE)=2304.943 E(IMPR)=373.135 E(VDW )=525.993 E(ELEC)=-16959.147 | | E(HARM)=0.000 E(CDIH)=14.652 E(NCS )=0.000 E(NOE )=29.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.814 E(kin)=37.034 temperature=2.499 | | Etotal =37.391 grad(E)=0.199 E(BOND)=39.630 E(ANGL)=21.631 | | E(DIHE)=8.901 E(IMPR)=14.990 E(VDW )=59.556 E(ELEC)=73.611 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=4.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4074.362 E(kin)=5948.759 temperature=401.469 | | Etotal =-10023.121 grad(E)=31.316 E(BOND)=1976.331 E(ANGL)=1672.600 | | E(DIHE)=2297.477 E(IMPR)=365.780 E(VDW )=525.268 E(ELEC)=-16907.518 | | E(HARM)=0.000 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=31.503 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.240 E(kin)=51.989 temperature=3.509 | | Etotal =133.961 grad(E)=0.295 E(BOND)=46.903 E(ANGL)=38.061 | | E(DIHE)=12.925 E(IMPR)=32.756 E(VDW )=40.799 E(ELEC)=93.257 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=5.696 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.06514 0.02386 0.03316 ang. mom. [amu A/ps] : 66449.84645 52058.96873 -10397.45585 kin. ener. [Kcal/mol] : 1.75591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-4321.020 E(kin)=5625.085 temperature=379.625 | | Etotal =-9946.105 grad(E)=31.318 E(BOND)=1952.822 E(ANGL)=1719.501 | | E(DIHE)=2287.490 E(IMPR)=556.800 E(VDW )=441.422 E(ELEC)=-16946.831 | | E(HARM)=0.000 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=29.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4790.856 E(kin)=5612.813 temperature=378.796 | | Etotal =-10403.669 grad(E)=30.387 E(BOND)=1888.721 E(ANGL)=1565.140 | | E(DIHE)=2288.723 E(IMPR)=337.411 E(VDW )=548.324 E(ELEC)=-17094.148 | | E(HARM)=0.000 E(CDIH)=18.374 E(NCS )=0.000 E(NOE )=43.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4654.903 E(kin)=5614.133 temperature=378.886 | | Etotal =-10269.037 grad(E)=30.732 E(BOND)=1913.695 E(ANGL)=1620.387 | | E(DIHE)=2296.265 E(IMPR)=409.089 E(VDW )=484.303 E(ELEC)=-17037.207 | | E(HARM)=0.000 E(CDIH)=14.489 E(NCS )=0.000 E(NOE )=29.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.444 E(kin)=52.166 temperature=3.521 | | Etotal =113.810 grad(E)=0.264 E(BOND)=45.003 E(ANGL)=36.386 | | E(DIHE)=8.771 E(IMPR)=47.246 E(VDW )=46.403 E(ELEC)=78.164 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=4.448 | | 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 601847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4882.368 E(kin)=5575.510 temperature=376.279 | | Etotal =-10457.878 grad(E)=29.999 E(BOND)=1920.110 E(ANGL)=1549.420 | | E(DIHE)=2290.414 E(IMPR)=355.939 E(VDW )=556.229 E(ELEC)=-17180.452 | | E(HARM)=0.000 E(CDIH)=16.457 E(NCS )=0.000 E(NOE )=34.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4870.198 E(kin)=5565.927 temperature=375.632 | | Etotal =-10436.125 grad(E)=30.440 E(BOND)=1893.845 E(ANGL)=1613.341 | | E(DIHE)=2284.996 E(IMPR)=351.910 E(VDW )=534.613 E(ELEC)=-17163.616 | | E(HARM)=0.000 E(CDIH)=16.354 E(NCS )=0.000 E(NOE )=32.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.328 E(kin)=41.088 temperature=2.773 | | Etotal =48.157 grad(E)=0.289 E(BOND)=44.395 E(ANGL)=29.384 | | E(DIHE)=6.820 E(IMPR)=8.849 E(VDW )=14.998 E(ELEC)=60.731 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=4.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4762.551 E(kin)=5590.030 temperature=377.259 | | Etotal =-10352.581 grad(E)=30.586 E(BOND)=1903.770 E(ANGL)=1616.864 | | E(DIHE)=2290.631 E(IMPR)=380.500 E(VDW )=509.458 E(ELEC)=-17100.411 | | E(HARM)=0.000 E(CDIH)=15.422 E(NCS )=0.000 E(NOE )=31.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.166 E(kin)=52.780 temperature=3.562 | | Etotal =120.895 grad(E)=0.313 E(BOND)=45.788 E(ANGL)=33.258 | | E(DIHE)=9.668 E(IMPR)=44.414 E(VDW )=42.683 E(ELEC)=94.306 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=4.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5075.811 E(kin)=5590.365 temperature=377.282 | | Etotal =-10666.177 grad(E)=29.770 E(BOND)=1904.299 E(ANGL)=1514.906 | | E(DIHE)=2280.405 E(IMPR)=375.684 E(VDW )=588.208 E(ELEC)=-17383.647 | | E(HARM)=0.000 E(CDIH)=26.581 E(NCS )=0.000 E(NOE )=27.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4977.894 E(kin)=5580.761 temperature=376.633 | | Etotal =-10558.655 grad(E)=30.294 E(BOND)=1879.896 E(ANGL)=1577.610 | | E(DIHE)=2279.011 E(IMPR)=353.953 E(VDW )=564.633 E(ELEC)=-17268.575 | | E(HARM)=0.000 E(CDIH)=14.834 E(NCS )=0.000 E(NOE )=39.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.863 E(kin)=47.238 temperature=3.188 | | Etotal =83.414 grad(E)=0.383 E(BOND)=49.080 E(ANGL)=50.787 | | E(DIHE)=8.445 E(IMPR)=9.214 E(VDW )=12.818 E(ELEC)=61.659 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=6.328 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4834.332 E(kin)=5586.941 temperature=377.050 | | Etotal =-10421.272 grad(E)=30.489 E(BOND)=1895.812 E(ANGL)=1603.780 | | E(DIHE)=2286.757 E(IMPR)=371.651 E(VDW )=527.850 E(ELEC)=-17156.466 | | E(HARM)=0.000 E(CDIH)=15.226 E(NCS )=0.000 E(NOE )=34.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.719 E(kin)=51.186 temperature=3.454 | | Etotal =146.629 grad(E)=0.365 E(BOND)=48.242 E(ANGL)=44.041 | | E(DIHE)=10.774 E(IMPR)=38.729 E(VDW )=44.112 E(ELEC)=116.106 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=6.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5122.066 E(kin)=5564.367 temperature=375.527 | | Etotal =-10686.433 grad(E)=30.271 E(BOND)=1876.995 E(ANGL)=1568.208 | | E(DIHE)=2284.437 E(IMPR)=359.963 E(VDW )=562.175 E(ELEC)=-17389.167 | | E(HARM)=0.000 E(CDIH)=12.510 E(NCS )=0.000 E(NOE )=38.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5082.920 E(kin)=5562.962 temperature=375.432 | | Etotal =-10645.883 grad(E)=30.176 E(BOND)=1869.792 E(ANGL)=1571.224 | | E(DIHE)=2278.229 E(IMPR)=359.082 E(VDW )=560.281 E(ELEC)=-17331.687 | | E(HARM)=0.000 E(CDIH)=14.984 E(NCS )=0.000 E(NOE )=32.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.036 E(kin)=38.125 temperature=2.573 | | Etotal =43.830 grad(E)=0.285 E(BOND)=48.852 E(ANGL)=33.475 | | E(DIHE)=6.574 E(IMPR)=10.504 E(VDW )=19.759 E(ELEC)=43.227 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4896.479 E(kin)=5580.946 temperature=376.646 | | Etotal =-10477.425 grad(E)=30.410 E(BOND)=1889.307 E(ANGL)=1595.641 | | E(DIHE)=2284.625 E(IMPR)=368.509 E(VDW )=535.958 E(ELEC)=-17200.271 | | E(HARM)=0.000 E(CDIH)=15.165 E(NCS )=0.000 E(NOE )=33.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.678 E(kin)=49.358 temperature=3.331 | | Etotal =161.446 grad(E)=0.372 E(BOND)=49.690 E(ANGL)=43.972 | | E(DIHE)=10.560 E(IMPR)=34.383 E(VDW )=41.883 E(ELEC)=127.806 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=6.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.03652 -0.07300 0.00617 ang. mom. [amu A/ps] : 15477.06112 -37571.59478 -53170.42068 kin. ener. [Kcal/mol] : 1.99032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-5354.028 E(kin)=5172.007 temperature=349.047 | | Etotal =-10526.035 grad(E)=30.259 E(BOND)=1844.903 E(ANGL)=1616.713 | | E(DIHE)=2284.437 E(IMPR)=503.948 E(VDW )=562.175 E(ELEC)=-17389.167 | | E(HARM)=0.000 E(CDIH)=12.510 E(NCS )=0.000 E(NOE )=38.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5709.418 E(kin)=5235.742 temperature=353.349 | | Etotal =-10945.160 grad(E)=29.532 E(BOND)=1812.476 E(ANGL)=1458.713 | | E(DIHE)=2307.239 E(IMPR)=339.889 E(VDW )=553.585 E(ELEC)=-17461.318 | | E(HARM)=0.000 E(CDIH)=14.136 E(NCS )=0.000 E(NOE )=30.121 | | 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)=-5573.586 E(kin)=5231.305 temperature=353.049 | | Etotal =-10804.891 grad(E)=29.741 E(BOND)=1820.905 E(ANGL)=1514.195 | | E(DIHE)=2299.655 E(IMPR)=373.831 E(VDW )=570.686 E(ELEC)=-17430.924 | | E(HARM)=0.000 E(CDIH)=13.657 E(NCS )=0.000 E(NOE )=33.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.515 E(kin)=42.215 temperature=2.849 | | Etotal =108.819 grad(E)=0.309 E(BOND)=32.752 E(ANGL)=47.104 | | E(DIHE)=7.987 E(IMPR)=39.720 E(VDW )=17.686 E(ELEC)=25.415 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=4.143 | | 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 604412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5866.830 E(kin)=5273.400 temperature=355.890 | | Etotal =-11140.229 grad(E)=28.910 E(BOND)=1794.871 E(ANGL)=1473.162 | | E(DIHE)=2290.860 E(IMPR)=329.312 E(VDW )=601.967 E(ELEC)=-17682.069 | | E(HARM)=0.000 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=36.783 | | 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)=-5785.344 E(kin)=5205.334 temperature=351.297 | | Etotal =-10990.678 grad(E)=29.479 E(BOND)=1805.454 E(ANGL)=1486.226 | | E(DIHE)=2296.510 E(IMPR)=343.731 E(VDW )=552.942 E(ELEC)=-17524.832 | | E(HARM)=0.000 E(CDIH)=14.864 E(NCS )=0.000 E(NOE )=34.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.719 E(kin)=43.841 temperature=2.959 | | Etotal =62.937 grad(E)=0.364 E(BOND)=33.266 E(ANGL)=32.542 | | E(DIHE)=7.241 E(IMPR)=9.435 E(VDW )=21.444 E(ELEC)=61.332 | | E(HARM)=0.000 E(CDIH)=2.886 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5679.465 E(kin)=5218.319 temperature=352.173 | | Etotal =-10897.785 grad(E)=29.610 E(BOND)=1813.180 E(ANGL)=1500.211 | | E(DIHE)=2298.083 E(IMPR)=358.781 E(VDW )=561.814 E(ELEC)=-17477.878 | | E(HARM)=0.000 E(CDIH)=14.261 E(NCS )=0.000 E(NOE )=33.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.066 E(kin)=44.952 temperature=3.034 | | Etotal =128.571 grad(E)=0.362 E(BOND)=33.902 E(ANGL)=42.831 | | E(DIHE)=7.784 E(IMPR)=32.555 E(VDW )=21.565 E(ELEC)=66.396 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=4.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5915.504 E(kin)=5233.295 temperature=353.184 | | Etotal =-11148.799 grad(E)=28.868 E(BOND)=1774.693 E(ANGL)=1476.388 | | E(DIHE)=2297.478 E(IMPR)=341.584 E(VDW )=574.574 E(ELEC)=-17648.580 | | E(HARM)=0.000 E(CDIH)=11.113 E(NCS )=0.000 E(NOE )=23.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5905.344 E(kin)=5190.815 temperature=350.317 | | Etotal =-11096.159 grad(E)=29.268 E(BOND)=1790.420 E(ANGL)=1478.865 | | E(DIHE)=2295.666 E(IMPR)=332.731 E(VDW )=602.543 E(ELEC)=-17639.756 | | E(HARM)=0.000 E(CDIH)=12.516 E(NCS )=0.000 E(NOE )=30.855 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.043 E(kin)=41.734 temperature=2.817 | | Etotal =40.228 grad(E)=0.310 E(BOND)=31.012 E(ANGL)=26.302 | | E(DIHE)=8.707 E(IMPR)=10.634 E(VDW )=34.093 E(ELEC)=40.015 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5754.758 E(kin)=5209.151 temperature=351.554 | | Etotal =-10963.909 grad(E)=29.496 E(BOND)=1805.593 E(ANGL)=1493.095 | | E(DIHE)=2297.277 E(IMPR)=350.098 E(VDW )=575.390 E(ELEC)=-17531.837 | | E(HARM)=0.000 E(CDIH)=13.679 E(NCS )=0.000 E(NOE )=32.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.200 E(kin)=45.780 temperature=3.090 | | Etotal =142.495 grad(E)=0.381 E(BOND)=34.669 E(ANGL)=39.431 | | E(DIHE)=8.183 E(IMPR)=29.917 E(VDW )=32.651 E(ELEC)=96.415 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=4.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6035.883 E(kin)=5254.198 temperature=354.594 | | Etotal =-11290.081 grad(E)=28.759 E(BOND)=1765.349 E(ANGL)=1418.124 | | E(DIHE)=2292.391 E(IMPR)=330.087 E(VDW )=615.104 E(ELEC)=-17759.995 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=35.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5994.693 E(kin)=5202.107 temperature=351.079 | | Etotal =-11196.800 grad(E)=29.103 E(BOND)=1780.032 E(ANGL)=1468.474 | | E(DIHE)=2289.552 E(IMPR)=346.922 E(VDW )=616.047 E(ELEC)=-17738.691 | | E(HARM)=0.000 E(CDIH)=11.965 E(NCS )=0.000 E(NOE )=28.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.597 E(kin)=38.205 temperature=2.578 | | Etotal =46.081 grad(E)=0.325 E(BOND)=22.337 E(ANGL)=28.761 | | E(DIHE)=5.364 E(IMPR)=16.737 E(VDW )=19.469 E(ELEC)=30.061 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=5.291 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5814.742 E(kin)=5207.390 temperature=351.435 | | Etotal =-11022.132 grad(E)=29.398 E(BOND)=1799.203 E(ANGL)=1486.940 | | E(DIHE)=2295.346 E(IMPR)=349.304 E(VDW )=585.555 E(ELEC)=-17583.551 | | E(HARM)=0.000 E(CDIH)=13.251 E(NCS )=0.000 E(NOE )=31.821 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.863 E(kin)=44.114 temperature=2.977 | | Etotal =161.025 grad(E)=0.406 E(BOND)=33.892 E(ANGL)=38.556 | | E(DIHE)=8.283 E(IMPR)=27.262 E(VDW )=34.703 E(ELEC)=123.372 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=4.958 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : -0.03228 -0.01439 0.01215 ang. mom. [amu A/ps] : 149439.89712-154873.92335 61811.97271 kin. ener. [Kcal/mol] : 0.41475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-6291.948 E(kin)=4850.527 temperature=327.351 | | Etotal =-11142.476 grad(E)=28.804 E(BOND)=1735.597 E(ANGL)=1463.447 | | E(DIHE)=2292.391 E(IMPR)=462.122 E(VDW )=615.104 E(ELEC)=-17759.995 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=35.910 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6655.155 E(kin)=4817.178 temperature=325.101 | | Etotal =-11472.333 grad(E)=28.295 E(BOND)=1730.864 E(ANGL)=1417.613 | | E(DIHE)=2286.786 E(IMPR)=322.722 E(VDW )=653.746 E(ELEC)=-17924.593 | | E(HARM)=0.000 E(CDIH)=11.048 E(NCS )=0.000 E(NOE )=29.481 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6495.386 E(kin)=4860.008 temperature=327.991 | | Etotal =-11355.394 grad(E)=28.443 E(BOND)=1729.910 E(ANGL)=1431.129 | | E(DIHE)=2291.892 E(IMPR)=350.637 E(VDW )=648.043 E(ELEC)=-17854.152 | | E(HARM)=0.000 E(CDIH)=13.125 E(NCS )=0.000 E(NOE )=34.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.428 E(kin)=38.645 temperature=2.608 | | Etotal =108.942 grad(E)=0.334 E(BOND)=36.758 E(ANGL)=30.257 | | E(DIHE)=6.017 E(IMPR)=31.585 E(VDW )=12.392 E(ELEC)=51.930 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=4.632 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6863.354 E(kin)=4800.765 temperature=323.993 | | Etotal =-11664.118 grad(E)=28.309 E(BOND)=1758.043 E(ANGL)=1375.564 | | E(DIHE)=2286.977 E(IMPR)=342.631 E(VDW )=753.108 E(ELEC)=-18218.684 | | E(HARM)=0.000 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=29.789 | | 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)=-6747.453 E(kin)=4841.469 temperature=326.740 | | Etotal =-11588.923 grad(E)=28.083 E(BOND)=1704.942 E(ANGL)=1394.387 | | E(DIHE)=2280.150 E(IMPR)=321.246 E(VDW )=696.113 E(ELEC)=-18032.940 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=34.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.235 E(kin)=36.847 temperature=2.487 | | Etotal =72.840 grad(E)=0.264 E(BOND)=32.512 E(ANGL)=25.723 | | E(DIHE)=6.583 E(IMPR)=11.583 E(VDW )=59.891 E(ELEC)=126.443 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=2.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6621.420 E(kin)=4850.739 temperature=327.366 | | Etotal =-11472.158 grad(E)=28.263 E(BOND)=1717.426 E(ANGL)=1412.758 | | E(DIHE)=2286.021 E(IMPR)=335.941 E(VDW )=672.078 E(ELEC)=-17943.546 | | E(HARM)=0.000 E(CDIH)=12.902 E(NCS )=0.000 E(NOE )=34.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.787 E(kin)=38.878 temperature=2.624 | | Etotal =149.067 grad(E)=0.351 E(BOND)=36.878 E(ANGL)=33.557 | | E(DIHE)=8.616 E(IMPR)=27.962 E(VDW )=49.476 E(ELEC)=131.657 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=3.824 | | 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 610210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6812.986 E(kin)=4808.293 temperature=324.501 | | Etotal =-11621.280 grad(E)=27.807 E(BOND)=1664.593 E(ANGL)=1364.830 | | E(DIHE)=2281.033 E(IMPR)=338.513 E(VDW )=623.006 E(ELEC)=-17946.451 | | E(HARM)=0.000 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=44.690 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6888.346 E(kin)=4808.398 temperature=324.508 | | Etotal =-11696.745 grad(E)=27.862 E(BOND)=1684.976 E(ANGL)=1370.288 | | E(DIHE)=2285.784 E(IMPR)=331.691 E(VDW )=691.430 E(ELEC)=-18108.632 | | E(HARM)=0.000 E(CDIH)=13.654 E(NCS )=0.000 E(NOE )=34.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.897 E(kin)=36.560 temperature=2.467 | | Etotal =51.216 grad(E)=0.133 E(BOND)=33.335 E(ANGL)=22.904 | | E(DIHE)=7.448 E(IMPR)=14.408 E(VDW )=49.849 E(ELEC)=90.221 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=6.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6710.395 E(kin)=4836.625 temperature=326.413 | | Etotal =-11547.020 grad(E)=28.129 E(BOND)=1706.609 E(ANGL)=1398.601 | | E(DIHE)=2285.942 E(IMPR)=334.524 E(VDW )=678.529 E(ELEC)=-17998.574 | | E(HARM)=0.000 E(CDIH)=13.153 E(NCS )=0.000 E(NOE )=34.196 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.175 E(kin)=43.030 temperature=2.904 | | Etotal =164.003 grad(E)=0.352 E(BOND)=38.872 E(ANGL)=36.420 | | E(DIHE)=8.246 E(IMPR)=24.381 E(VDW )=50.433 E(ELEC)=142.567 | | E(HARM)=0.000 E(CDIH)=3.300 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 611365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6884.007 E(kin)=4834.486 temperature=326.269 | | Etotal =-11718.492 grad(E)=27.731 E(BOND)=1620.190 E(ANGL)=1387.007 | | E(DIHE)=2281.463 E(IMPR)=330.984 E(VDW )=734.863 E(ELEC)=-18128.866 | | E(HARM)=0.000 E(CDIH)=14.727 E(NCS )=0.000 E(NOE )=41.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6839.274 E(kin)=4825.051 temperature=325.632 | | Etotal =-11664.325 grad(E)=27.937 E(BOND)=1695.293 E(ANGL)=1385.648 | | E(DIHE)=2271.181 E(IMPR)=327.081 E(VDW )=715.119 E(ELEC)=-18108.579 | | E(HARM)=0.000 E(CDIH)=10.855 E(NCS )=0.000 E(NOE )=39.076 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.457 E(kin)=32.267 temperature=2.178 | | Etotal =54.677 grad(E)=0.252 E(BOND)=35.452 E(ANGL)=33.683 | | E(DIHE)=6.724 E(IMPR)=12.941 E(VDW )=56.391 E(ELEC)=87.535 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=3.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6742.615 E(kin)=4833.732 temperature=326.218 | | Etotal =-11576.346 grad(E)=28.081 E(BOND)=1703.780 E(ANGL)=1395.363 | | E(DIHE)=2282.252 E(IMPR)=332.663 E(VDW )=687.676 E(ELEC)=-18026.076 | | E(HARM)=0.000 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=35.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.392 E(kin)=40.916 temperature=2.761 | | Etotal =153.298 grad(E)=0.340 E(BOND)=38.360 E(ANGL)=36.193 | | E(DIHE)=10.156 E(IMPR)=22.318 E(VDW )=54.347 E(ELEC)=139.386 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : -0.00648 -0.02406 0.01751 ang. mom. [amu A/ps] : 5173.63180 -81361.33294 -57125.44083 kin. ener. [Kcal/mol] : 0.27548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-7176.658 E(kin)=4392.258 temperature=296.424 | | Etotal =-11568.916 grad(E)=27.940 E(BOND)=1594.692 E(ANGL)=1433.283 | | E(DIHE)=2281.463 E(IMPR)=459.782 E(VDW )=734.863 E(ELEC)=-18128.866 | | E(HARM)=0.000 E(CDIH)=14.727 E(NCS )=0.000 E(NOE )=41.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7552.347 E(kin)=4476.260 temperature=302.093 | | Etotal =-12028.608 grad(E)=27.034 E(BOND)=1615.013 E(ANGL)=1283.596 | | E(DIHE)=2291.933 E(IMPR)=310.619 E(VDW )=735.014 E(ELEC)=-18307.873 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=35.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7419.020 E(kin)=4492.763 temperature=303.207 | | Etotal =-11911.782 grad(E)=27.103 E(BOND)=1623.529 E(ANGL)=1323.543 | | E(DIHE)=2284.580 E(IMPR)=325.171 E(VDW )=746.396 E(ELEC)=-18262.729 | | E(HARM)=0.000 E(CDIH)=11.683 E(NCS )=0.000 E(NOE )=36.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.887 E(kin)=44.322 temperature=2.991 | | Etotal =108.424 grad(E)=0.288 E(BOND)=37.010 E(ANGL)=29.798 | | E(DIHE)=7.497 E(IMPR)=34.021 E(VDW )=12.021 E(ELEC)=48.294 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=2.323 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7640.547 E(kin)=4457.899 temperature=300.854 | | Etotal =-12098.446 grad(E)=26.900 E(BOND)=1617.179 E(ANGL)=1295.636 | | E(DIHE)=2270.112 E(IMPR)=290.576 E(VDW )=762.041 E(ELEC)=-18388.049 | | E(HARM)=0.000 E(CDIH)=8.238 E(NCS )=0.000 E(NOE )=45.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7625.542 E(kin)=4455.778 temperature=300.711 | | Etotal =-12081.320 grad(E)=26.813 E(BOND)=1598.397 E(ANGL)=1278.292 | | E(DIHE)=2281.821 E(IMPR)=309.177 E(VDW )=709.850 E(ELEC)=-18307.346 | | E(HARM)=0.000 E(CDIH)=11.882 E(NCS )=0.000 E(NOE )=36.607 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.506 E(kin)=30.638 temperature=2.068 | | Etotal =31.009 grad(E)=0.121 E(BOND)=25.365 E(ANGL)=18.776 | | E(DIHE)=6.607 E(IMPR)=10.613 E(VDW )=34.024 E(ELEC)=39.032 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=4.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7522.281 E(kin)=4474.270 temperature=301.959 | | Etotal =-11996.551 grad(E)=26.958 E(BOND)=1610.963 E(ANGL)=1300.917 | | E(DIHE)=2283.201 E(IMPR)=317.174 E(VDW )=728.123 E(ELEC)=-18285.037 | | E(HARM)=0.000 E(CDIH)=11.782 E(NCS )=0.000 E(NOE )=36.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.713 E(kin)=42.350 temperature=2.858 | | Etotal =116.380 grad(E)=0.264 E(BOND)=34.124 E(ANGL)=33.648 | | E(DIHE)=7.199 E(IMPR)=26.439 E(VDW )=31.384 E(ELEC)=49.250 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=3.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7786.198 E(kin)=4451.496 temperature=300.422 | | Etotal =-12237.694 grad(E)=26.605 E(BOND)=1551.509 E(ANGL)=1290.429 | | E(DIHE)=2282.788 E(IMPR)=304.320 E(VDW )=767.824 E(ELEC)=-18478.257 | | E(HARM)=0.000 E(CDIH)=10.701 E(NCS )=0.000 E(NOE )=32.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7717.704 E(kin)=4462.615 temperature=301.172 | | Etotal =-12180.320 grad(E)=26.681 E(BOND)=1588.760 E(ANGL)=1284.877 | | E(DIHE)=2267.283 E(IMPR)=291.520 E(VDW )=757.001 E(ELEC)=-18413.704 | | E(HARM)=0.000 E(CDIH)=9.600 E(NCS )=0.000 E(NOE )=34.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.556 E(kin)=23.106 temperature=1.559 | | Etotal =56.459 grad(E)=0.147 E(BOND)=27.188 E(ANGL)=22.569 | | E(DIHE)=8.895 E(IMPR)=11.542 E(VDW )=10.915 E(ELEC)=40.614 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=3.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7587.422 E(kin)=4470.385 temperature=301.697 | | Etotal =-12057.807 grad(E)=26.866 E(BOND)=1603.562 E(ANGL)=1295.570 | | E(DIHE)=2277.895 E(IMPR)=308.623 E(VDW )=737.749 E(ELEC)=-18327.926 | | E(HARM)=0.000 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=35.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.614 E(kin)=37.468 temperature=2.529 | | Etotal =132.653 grad(E)=0.266 E(BOND)=33.649 E(ANGL)=31.333 | | E(DIHE)=10.827 E(IMPR)=25.625 E(VDW )=29.693 E(ELEC)=76.458 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=3.851 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7803.148 E(kin)=4494.494 temperature=303.324 | | Etotal =-12297.642 grad(E)=26.515 E(BOND)=1569.670 E(ANGL)=1263.937 | | E(DIHE)=2278.294 E(IMPR)=324.704 E(VDW )=830.783 E(ELEC)=-18618.728 | | E(HARM)=0.000 E(CDIH)=15.089 E(NCS )=0.000 E(NOE )=38.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7791.773 E(kin)=4448.510 temperature=300.220 | | Etotal =-12240.283 grad(E)=26.539 E(BOND)=1582.836 E(ANGL)=1269.818 | | E(DIHE)=2280.415 E(IMPR)=299.855 E(VDW )=816.590 E(ELEC)=-18537.859 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=35.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.914 E(kin)=27.690 temperature=1.869 | | Etotal =30.214 grad(E)=0.101 E(BOND)=30.040 E(ANGL)=23.874 | | E(DIHE)=5.962 E(IMPR)=20.013 E(VDW )=24.205 E(ELEC)=26.533 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=3.800 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7638.510 E(kin)=4464.916 temperature=301.327 | | Etotal =-12103.426 grad(E)=26.784 E(BOND)=1598.381 E(ANGL)=1289.132 | | E(DIHE)=2278.525 E(IMPR)=306.431 E(VDW )=757.459 E(ELEC)=-18380.409 | | E(HARM)=0.000 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=35.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.416 E(kin)=36.528 temperature=2.465 | | Etotal =140.247 grad(E)=0.275 E(BOND)=33.990 E(ANGL)=31.672 | | E(DIHE)=9.900 E(IMPR)=24.638 E(VDW )=44.421 E(ELEC)=113.242 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=3.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.05241 0.03250 -0.00849 ang. mom. [amu A/ps] : 141122.36203 -53090.46736 17920.09982 kin. ener. [Kcal/mol] : 1.15122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-8057.137 E(kin)=4120.834 temperature=278.106 | | Etotal =-12177.971 grad(E)=26.836 E(BOND)=1543.785 E(ANGL)=1305.919 | | E(DIHE)=2278.294 E(IMPR)=428.277 E(VDW )=830.783 E(ELEC)=-18618.728 | | E(HARM)=0.000 E(CDIH)=15.089 E(NCS )=0.000 E(NOE )=38.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8536.539 E(kin)=4104.810 temperature=277.025 | | Etotal =-12641.348 grad(E)=25.932 E(BOND)=1522.632 E(ANGL)=1192.604 | | E(DIHE)=2282.294 E(IMPR)=287.172 E(VDW )=847.185 E(ELEC)=-18815.554 | | E(HARM)=0.000 E(CDIH)=15.230 E(NCS )=0.000 E(NOE )=27.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8351.058 E(kin)=4133.320 temperature=278.949 | | Etotal =-12484.377 grad(E)=26.304 E(BOND)=1548.656 E(ANGL)=1232.472 | | E(DIHE)=2287.498 E(IMPR)=302.965 E(VDW )=812.416 E(ELEC)=-18718.606 | | E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=37.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.003 E(kin)=40.171 temperature=2.711 | | Etotal =144.277 grad(E)=0.311 E(BOND)=33.356 E(ANGL)=32.582 | | E(DIHE)=5.941 E(IMPR)=32.667 E(VDW )=13.122 E(ELEC)=76.682 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=3.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8619.543 E(kin)=4056.565 temperature=273.769 | | Etotal =-12676.108 grad(E)=26.056 E(BOND)=1559.194 E(ANGL)=1192.714 | | E(DIHE)=2278.219 E(IMPR)=270.229 E(VDW )=948.540 E(ELEC)=-18985.652 | | E(HARM)=0.000 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=50.324 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8568.793 E(kin)=4084.276 temperature=275.639 | | Etotal =-12653.069 grad(E)=25.975 E(BOND)=1531.309 E(ANGL)=1208.966 | | E(DIHE)=2281.466 E(IMPR)=270.824 E(VDW )=915.311 E(ELEC)=-18908.859 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=37.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.713 E(kin)=28.619 temperature=1.931 | | Etotal =46.236 grad(E)=0.188 E(BOND)=27.986 E(ANGL)=21.719 | | E(DIHE)=8.201 E(IMPR)=14.178 E(VDW )=20.485 E(ELEC)=66.982 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=5.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8459.925 E(kin)=4108.798 temperature=277.294 | | Etotal =-12568.723 grad(E)=26.140 E(BOND)=1539.983 E(ANGL)=1220.719 | | E(DIHE)=2284.482 E(IMPR)=286.895 E(VDW )=863.863 E(ELEC)=-18813.733 | | E(HARM)=0.000 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=37.438 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.038 E(kin)=42.634 temperature=2.877 | | Etotal =136.349 grad(E)=0.305 E(BOND)=31.987 E(ANGL)=30.080 | | E(DIHE)=7.770 E(IMPR)=29.872 E(VDW )=54.247 E(ELEC)=119.299 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=4.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8685.716 E(kin)=4042.674 temperature=272.831 | | Etotal =-12728.390 grad(E)=26.070 E(BOND)=1564.909 E(ANGL)=1225.474 | | E(DIHE)=2280.903 E(IMPR)=262.004 E(VDW )=946.896 E(ELEC)=-19053.687 | | E(HARM)=0.000 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=38.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8653.963 E(kin)=4082.849 temperature=275.543 | | Etotal =-12736.811 grad(E)=25.856 E(BOND)=1521.274 E(ANGL)=1204.405 | | E(DIHE)=2284.479 E(IMPR)=275.775 E(VDW )=956.978 E(ELEC)=-19027.861 | | E(HARM)=0.000 E(CDIH)=10.896 E(NCS )=0.000 E(NOE )=37.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.294 E(kin)=37.518 temperature=2.532 | | Etotal =61.462 grad(E)=0.228 E(BOND)=31.798 E(ANGL)=28.499 | | E(DIHE)=6.181 E(IMPR)=11.297 E(VDW )=9.314 E(ELEC)=39.125 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=5.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8524.605 E(kin)=4100.148 temperature=276.710 | | Etotal =-12624.753 grad(E)=26.045 E(BOND)=1533.746 E(ANGL)=1215.281 | | E(DIHE)=2284.481 E(IMPR)=283.188 E(VDW )=894.902 E(ELEC)=-18885.109 | | E(HARM)=0.000 E(CDIH)=11.385 E(NCS )=0.000 E(NOE )=37.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.337 E(kin)=42.786 temperature=2.888 | | Etotal =141.180 grad(E)=0.312 E(BOND)=33.120 E(ANGL)=30.546 | | E(DIHE)=7.279 E(IMPR)=25.786 E(VDW )=62.590 E(ELEC)=142.083 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=4.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8759.795 E(kin)=4093.055 temperature=276.231 | | Etotal =-12852.851 grad(E)=25.590 E(BOND)=1507.126 E(ANGL)=1198.323 | | E(DIHE)=2264.938 E(IMPR)=284.109 E(VDW )=886.533 E(ELEC)=-19044.729 | | E(HARM)=0.000 E(CDIH)=11.529 E(NCS )=0.000 E(NOE )=39.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8705.760 E(kin)=4084.500 temperature=275.654 | | Etotal =-12790.260 grad(E)=25.782 E(BOND)=1518.640 E(ANGL)=1191.895 | | E(DIHE)=2278.146 E(IMPR)=277.914 E(VDW )=945.661 E(ELEC)=-19049.020 | | E(HARM)=0.000 E(CDIH)=11.625 E(NCS )=0.000 E(NOE )=34.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.498 E(kin)=26.717 temperature=1.803 | | Etotal =37.297 grad(E)=0.166 E(BOND)=27.738 E(ANGL)=25.309 | | E(DIHE)=9.600 E(IMPR)=8.699 E(VDW )=47.086 E(ELEC)=39.712 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=5.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8569.893 E(kin)=4096.236 temperature=276.446 | | Etotal =-12666.129 grad(E)=25.979 E(BOND)=1529.970 E(ANGL)=1209.434 | | E(DIHE)=2282.897 E(IMPR)=281.869 E(VDW )=907.591 E(ELEC)=-18926.087 | | E(HARM)=0.000 E(CDIH)=11.445 E(NCS )=0.000 E(NOE )=36.749 | | 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 200 steps ----------------------- | E(kin)+E(total)=161.384 E(kin)=39.967 temperature=2.697 | | Etotal =142.943 grad(E)=0.305 E(BOND)=32.524 E(ANGL)=31.024 | | E(DIHE)=8.385 E(IMPR)=22.865 E(VDW )=63.052 E(ELEC)=143.431 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=5.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : -0.01852 0.03525 -0.01648 ang. mom. [amu A/ps] : 83607.95098 13831.89463 14537.21972 kin. ener. [Kcal/mol] : 0.55164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-9059.270 E(kin)=3690.451 temperature=249.060 | | Etotal =-12749.721 grad(E)=26.008 E(BOND)=1483.704 E(ANGL)=1238.450 | | E(DIHE)=2264.938 E(IMPR)=370.535 E(VDW )=886.533 E(ELEC)=-19044.729 | | E(HARM)=0.000 E(CDIH)=11.529 E(NCS )=0.000 E(NOE )=39.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9450.115 E(kin)=3737.854 temperature=252.260 | | Etotal =-13187.969 grad(E)=25.054 E(BOND)=1447.890 E(ANGL)=1114.631 | | E(DIHE)=2285.441 E(IMPR)=269.354 E(VDW )=893.121 E(ELEC)=-19240.355 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=36.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9275.974 E(kin)=3753.228 temperature=253.297 | | Etotal =-13029.202 grad(E)=25.275 E(BOND)=1464.676 E(ANGL)=1152.180 | | E(DIHE)=2279.500 E(IMPR)=280.187 E(VDW )=876.864 E(ELEC)=-19127.304 | | E(HARM)=0.000 E(CDIH)=12.053 E(NCS )=0.000 E(NOE )=32.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.631 E(kin)=30.391 temperature=2.051 | | Etotal =109.328 grad(E)=0.271 E(BOND)=26.241 E(ANGL)=36.039 | | E(DIHE)=8.039 E(IMPR)=21.238 E(VDW )=20.623 E(ELEC)=70.126 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=2.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9557.984 E(kin)=3696.887 temperature=249.495 | | Etotal =-13254.871 grad(E)=25.004 E(BOND)=1465.873 E(ANGL)=1101.734 | | E(DIHE)=2265.199 E(IMPR)=256.245 E(VDW )=997.738 E(ELEC)=-19381.882 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=34.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9526.069 E(kin)=3716.588 temperature=250.824 | | Etotal =-13242.657 grad(E)=24.894 E(BOND)=1440.600 E(ANGL)=1099.056 | | E(DIHE)=2278.441 E(IMPR)=255.657 E(VDW )=945.768 E(ELEC)=-19305.411 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=33.855 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.132 E(kin)=25.317 temperature=1.709 | | Etotal =31.225 grad(E)=0.214 E(BOND)=17.852 E(ANGL)=13.373 | | E(DIHE)=5.753 E(IMPR)=10.283 E(VDW )=29.000 E(ELEC)=41.405 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=2.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9401.021 E(kin)=3734.908 temperature=252.061 | | Etotal =-13135.929 grad(E)=25.085 E(BOND)=1452.638 E(ANGL)=1125.618 | | E(DIHE)=2278.971 E(IMPR)=267.922 E(VDW )=911.316 E(ELEC)=-19216.358 | | E(HARM)=0.000 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=33.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.820 E(kin)=33.435 temperature=2.256 | | Etotal =133.621 grad(E)=0.310 E(BOND)=25.467 E(ANGL)=38.005 | | E(DIHE)=7.010 E(IMPR)=20.708 E(VDW )=42.662 E(ELEC)=106.050 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=2.678 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9644.840 E(kin)=3748.497 temperature=252.978 | | Etotal =-13393.337 grad(E)=24.496 E(BOND)=1404.400 E(ANGL)=1056.259 | | E(DIHE)=2292.386 E(IMPR)=256.311 E(VDW )=1046.280 E(ELEC)=-19488.240 | | E(HARM)=0.000 E(CDIH)=9.900 E(NCS )=0.000 E(NOE )=29.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9577.355 E(kin)=3716.221 temperature=250.800 | | Etotal =-13293.577 grad(E)=24.822 E(BOND)=1445.347 E(ANGL)=1091.271 | | E(DIHE)=2277.235 E(IMPR)=251.691 E(VDW )=1023.841 E(ELEC)=-19427.566 | | E(HARM)=0.000 E(CDIH)=11.389 E(NCS )=0.000 E(NOE )=33.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.933 E(kin)=28.097 temperature=1.896 | | Etotal =42.032 grad(E)=0.202 E(BOND)=23.962 E(ANGL)=19.663 | | E(DIHE)=10.902 E(IMPR)=7.570 E(VDW )=16.174 E(ELEC)=47.053 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=4.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9459.799 E(kin)=3728.679 temperature=251.640 | | Etotal =-13188.479 grad(E)=24.997 E(BOND)=1450.208 E(ANGL)=1114.169 | | E(DIHE)=2278.392 E(IMPR)=262.512 E(VDW )=948.824 E(ELEC)=-19286.761 | | E(HARM)=0.000 E(CDIH)=10.940 E(NCS )=0.000 E(NOE )=33.237 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.064 E(kin)=32.955 temperature=2.224 | | Etotal =134.219 grad(E)=0.305 E(BOND)=25.210 E(ANGL)=36.796 | | E(DIHE)=8.547 E(IMPR)=19.067 E(VDW )=64.143 E(ELEC)=134.718 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=3.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9672.434 E(kin)=3731.550 temperature=251.834 | | Etotal =-13403.984 grad(E)=24.465 E(BOND)=1408.762 E(ANGL)=1073.046 | | E(DIHE)=2278.815 E(IMPR)=272.390 E(VDW )=1020.808 E(ELEC)=-19509.455 | | E(HARM)=0.000 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=41.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9674.559 E(kin)=3707.010 temperature=250.178 | | Etotal =-13381.569 grad(E)=24.662 E(BOND)=1431.661 E(ANGL)=1093.934 | | E(DIHE)=2283.332 E(IMPR)=264.254 E(VDW )=1011.494 E(ELEC)=-19512.110 | | E(HARM)=0.000 E(CDIH)=11.684 E(NCS )=0.000 E(NOE )=34.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.769 E(kin)=26.737 temperature=1.804 | | Etotal =28.717 grad(E)=0.225 E(BOND)=23.553 E(ANGL)=22.265 | | E(DIHE)=8.118 E(IMPR)=10.819 E(VDW )=17.559 E(ELEC)=20.935 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=5.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9513.489 E(kin)=3723.262 temperature=251.275 | | Etotal =-13236.751 grad(E)=24.913 E(BOND)=1445.571 E(ANGL)=1109.110 | | E(DIHE)=2279.627 E(IMPR)=262.947 E(VDW )=964.492 E(ELEC)=-19343.098 | | E(HARM)=0.000 E(CDIH)=11.126 E(NCS )=0.000 E(NOE )=33.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.295 E(kin)=32.883 temperature=2.219 | | Etotal =143.903 grad(E)=0.322 E(BOND)=26.074 E(ANGL)=34.874 | | E(DIHE)=8.708 E(IMPR)=17.392 E(VDW )=62.444 E(ELEC)=152.456 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=4.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : -0.00022 -0.03011 0.01580 ang. mom. [amu A/ps] : -18429.49279-227757.05027-135221.28925 kin. ener. [Kcal/mol] : 0.34352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-9953.915 E(kin)=3353.202 temperature=226.300 | | Etotal =-13307.116 grad(E)=25.149 E(BOND)=1385.906 E(ANGL)=1112.457 | | E(DIHE)=2278.815 E(IMPR)=352.704 E(VDW )=1020.808 E(ELEC)=-19509.455 | | E(HARM)=0.000 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=41.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10382.640 E(kin)=3358.409 temperature=226.652 | | Etotal =-13741.049 grad(E)=23.883 E(BOND)=1349.426 E(ANGL)=986.115 | | E(DIHE)=2289.121 E(IMPR)=238.741 E(VDW )=1048.680 E(ELEC)=-19697.240 | | E(HARM)=0.000 E(CDIH)=9.535 E(NCS )=0.000 E(NOE )=34.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10227.461 E(kin)=3385.939 temperature=228.510 | | Etotal =-13613.400 grad(E)=24.167 E(BOND)=1369.867 E(ANGL)=1029.284 | | E(DIHE)=2282.290 E(IMPR)=257.171 E(VDW )=1006.392 E(ELEC)=-19600.954 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=31.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.726 E(kin)=36.904 temperature=2.491 | | Etotal =98.980 grad(E)=0.261 E(BOND)=28.142 E(ANGL)=33.523 | | E(DIHE)=8.431 E(IMPR)=15.793 E(VDW )=16.578 E(ELEC)=57.642 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=5.429 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10412.761 E(kin)=3292.821 temperature=222.225 | | Etotal =-13705.581 grad(E)=24.310 E(BOND)=1433.965 E(ANGL)=1011.143 | | E(DIHE)=2262.574 E(IMPR)=242.542 E(VDW )=1115.319 E(ELEC)=-19811.342 | | E(HARM)=0.000 E(CDIH)=10.143 E(NCS )=0.000 E(NOE )=30.075 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10399.502 E(kin)=3336.382 temperature=225.165 | | Etotal =-13735.884 grad(E)=23.937 E(BOND)=1363.512 E(ANGL)=990.110 | | E(DIHE)=2277.297 E(IMPR)=240.368 E(VDW )=1069.138 E(ELEC)=-19724.334 | | E(HARM)=0.000 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=36.299 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.572 E(kin)=25.185 temperature=1.700 | | Etotal =25.743 grad(E)=0.173 E(BOND)=23.479 E(ANGL)=18.177 | | E(DIHE)=6.934 E(IMPR)=8.805 E(VDW )=25.092 E(ELEC)=32.847 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=4.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10313.482 E(kin)=3361.160 temperature=226.837 | | Etotal =-13674.642 grad(E)=24.052 E(BOND)=1366.689 E(ANGL)=1009.697 | | E(DIHE)=2279.794 E(IMPR)=248.770 E(VDW )=1037.765 E(ELEC)=-19662.644 | | E(HARM)=0.000 E(CDIH)=11.533 E(NCS )=0.000 E(NOE )=33.755 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.513 E(kin)=40.150 temperature=2.710 | | Etotal =94.766 grad(E)=0.250 E(BOND)=26.110 E(ANGL)=33.328 | | E(DIHE)=8.112 E(IMPR)=15.299 E(VDW )=37.901 E(ELEC)=77.501 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=5.492 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10445.388 E(kin)=3378.695 temperature=228.021 | | Etotal =-13824.084 grad(E)=23.945 E(BOND)=1364.415 E(ANGL)=978.680 | | E(DIHE)=2272.363 E(IMPR)=245.278 E(VDW )=1057.889 E(ELEC)=-19788.784 | | E(HARM)=0.000 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=35.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10428.698 E(kin)=3339.766 temperature=225.393 | | Etotal =-13768.463 grad(E)=23.914 E(BOND)=1358.956 E(ANGL)=979.473 | | E(DIHE)=2269.522 E(IMPR)=244.978 E(VDW )=1096.635 E(ELEC)=-19757.760 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=29.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.407 E(kin)=27.338 temperature=1.845 | | Etotal =29.506 grad(E)=0.146 E(BOND)=18.338 E(ANGL)=12.108 | | E(DIHE)=3.858 E(IMPR)=11.560 E(VDW )=34.948 E(ELEC)=42.695 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=3.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10351.887 E(kin)=3354.029 temperature=226.356 | | Etotal =-13705.916 grad(E)=24.006 E(BOND)=1364.111 E(ANGL)=999.622 | | E(DIHE)=2276.370 E(IMPR)=247.506 E(VDW )=1057.388 E(ELEC)=-19694.349 | | E(HARM)=0.000 E(CDIH)=11.048 E(NCS )=0.000 E(NOE )=32.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.219 E(kin)=37.756 temperature=2.548 | | Etotal =90.738 grad(E)=0.230 E(BOND)=24.080 E(ANGL)=31.502 | | E(DIHE)=8.502 E(IMPR)=14.275 E(VDW )=46.205 E(ELEC)=81.378 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=5.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10417.201 E(kin)=3377.162 temperature=227.917 | | Etotal =-13794.363 grad(E)=23.668 E(BOND)=1352.494 E(ANGL)=985.820 | | E(DIHE)=2278.306 E(IMPR)=246.275 E(VDW )=995.084 E(ELEC)=-19704.897 | | E(HARM)=0.000 E(CDIH)=13.737 E(NCS )=0.000 E(NOE )=38.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10445.573 E(kin)=3330.288 temperature=224.754 | | Etotal =-13775.861 grad(E)=23.852 E(BOND)=1356.167 E(ANGL)=991.746 | | E(DIHE)=2269.977 E(IMPR)=253.987 E(VDW )=1025.951 E(ELEC)=-19716.829 | | E(HARM)=0.000 E(CDIH)=10.785 E(NCS )=0.000 E(NOE )=32.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.773 E(kin)=26.256 temperature=1.772 | | Etotal =34.432 grad(E)=0.170 E(BOND)=23.957 E(ANGL)=13.956 | | E(DIHE)=5.102 E(IMPR)=7.660 E(VDW )=16.679 E(ELEC)=29.027 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=4.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10375.309 E(kin)=3348.094 temperature=225.956 | | Etotal =-13723.402 grad(E)=23.967 E(BOND)=1362.125 E(ANGL)=997.653 | | E(DIHE)=2274.771 E(IMPR)=249.126 E(VDW )=1049.529 E(ELEC)=-19699.969 | | E(HARM)=0.000 E(CDIH)=10.983 E(NCS )=0.000 E(NOE )=32.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.571 E(kin)=36.704 temperature=2.477 | | Etotal =85.958 grad(E)=0.227 E(BOND)=24.294 E(ANGL)=28.366 | | E(DIHE)=8.269 E(IMPR)=13.243 E(VDW )=43.082 E(ELEC)=72.610 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=5.050 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.01143 0.01414 0.00394 ang. mom. [amu A/ps] :-106964.42713 -33138.24467 -6327.12287 kin. ener. [Kcal/mol] : 0.10281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-10841.859 E(kin)=2919.186 temperature=197.009 | | Etotal =-13761.045 grad(E)=23.820 E(BOND)=1332.884 E(ANGL)=1022.871 | | E(DIHE)=2278.306 E(IMPR)=262.152 E(VDW )=995.084 E(ELEC)=-19704.897 | | E(HARM)=0.000 E(CDIH)=13.737 E(NCS )=0.000 E(NOE )=38.817 | | 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 632608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11186.036 E(kin)=3024.911 temperature=204.145 | | Etotal =-14210.946 grad(E)=22.573 E(BOND)=1226.556 E(ANGL)=936.238 | | E(DIHE)=2270.549 E(IMPR)=244.604 E(VDW )=1003.421 E(ELEC)=-19928.938 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=30.055 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11012.567 E(kin)=3007.751 temperature=202.987 | | Etotal =-14020.318 grad(E)=23.137 E(BOND)=1287.911 E(ANGL)=942.014 | | E(DIHE)=2265.490 E(IMPR)=241.407 E(VDW )=999.605 E(ELEC)=-19799.607 | | E(HARM)=0.000 E(CDIH)=9.172 E(NCS )=0.000 E(NOE )=33.690 | | 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)=104.731 E(kin)=22.517 temperature=1.520 | | Etotal =106.678 grad(E)=0.314 E(BOND)=30.886 E(ANGL)=19.506 | | E(DIHE)=7.840 E(IMPR)=8.123 E(VDW )=13.706 E(ELEC)=84.477 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=4.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11297.616 E(kin)=2970.833 temperature=200.495 | | Etotal =-14268.449 grad(E)=22.638 E(BOND)=1289.467 E(ANGL)=881.096 | | E(DIHE)=2266.608 E(IMPR)=215.702 E(VDW )=1147.586 E(ELEC)=-20102.877 | | E(HARM)=0.000 E(CDIH)=9.367 E(NCS )=0.000 E(NOE )=24.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11252.559 E(kin)=2975.742 temperature=200.826 | | Etotal =-14228.301 grad(E)=22.702 E(BOND)=1270.008 E(ANGL)=896.002 | | E(DIHE)=2273.289 E(IMPR)=223.782 E(VDW )=1090.328 E(ELEC)=-20022.976 | | E(HARM)=0.000 E(CDIH)=8.799 E(NCS )=0.000 E(NOE )=32.468 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.284 E(kin)=23.331 temperature=1.575 | | Etotal =27.620 grad(E)=0.180 E(BOND)=21.102 E(ANGL)=17.143 | | E(DIHE)=4.390 E(IMPR)=9.127 E(VDW )=58.644 E(ELEC)=71.998 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=4.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11132.563 E(kin)=2991.746 temperature=201.906 | | Etotal =-14124.309 grad(E)=22.919 E(BOND)=1278.960 E(ANGL)=919.008 | | E(DIHE)=2269.389 E(IMPR)=232.594 E(VDW )=1044.967 E(ELEC)=-19911.292 | | E(HARM)=0.000 E(CDIH)=8.986 E(NCS )=0.000 E(NOE )=33.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.809 E(kin)=27.961 temperature=1.887 | | Etotal =129.945 grad(E)=0.336 E(BOND)=27.924 E(ANGL)=29.436 | | E(DIHE)=7.455 E(IMPR)=12.341 E(VDW )=62.218 E(ELEC)=136.504 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=4.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11387.370 E(kin)=2945.040 temperature=198.754 | | Etotal =-14332.409 grad(E)=22.607 E(BOND)=1237.499 E(ANGL)=874.482 | | E(DIHE)=2283.310 E(IMPR)=222.695 E(VDW )=1222.662 E(ELEC)=-20224.844 | | E(HARM)=0.000 E(CDIH)=12.991 E(NCS )=0.000 E(NOE )=38.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11357.497 E(kin)=2974.308 temperature=200.730 | | Etotal =-14331.805 grad(E)=22.464 E(BOND)=1261.001 E(ANGL)=887.667 | | E(DIHE)=2276.339 E(IMPR)=219.891 E(VDW )=1188.708 E(ELEC)=-20213.742 | | E(HARM)=0.000 E(CDIH)=11.929 E(NCS )=0.000 E(NOE )=36.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.259 E(kin)=17.470 temperature=1.179 | | Etotal =26.504 grad(E)=0.140 E(BOND)=23.028 E(ANGL)=16.686 | | E(DIHE)=5.124 E(IMPR)=7.416 E(VDW )=19.567 E(ELEC)=45.410 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=6.664 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11207.541 E(kin)=2985.933 temperature=201.514 | | Etotal =-14193.475 grad(E)=22.768 E(BOND)=1272.973 E(ANGL)=908.561 | | E(DIHE)=2271.706 E(IMPR)=228.360 E(VDW )=1092.880 E(ELEC)=-20012.109 | | E(HARM)=0.000 E(CDIH)=9.967 E(NCS )=0.000 E(NOE )=34.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.849 E(kin)=26.278 temperature=1.773 | | Etotal =145.117 grad(E)=0.358 E(BOND)=27.718 E(ANGL)=29.812 | | E(DIHE)=7.519 E(IMPR)=12.479 E(VDW )=85.439 E(ELEC)=182.860 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=5.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11407.449 E(kin)=2938.477 temperature=198.311 | | Etotal =-14345.926 grad(E)=22.299 E(BOND)=1247.377 E(ANGL)=893.377 | | E(DIHE)=2277.932 E(IMPR)=214.018 E(VDW )=1193.120 E(ELEC)=-20217.970 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=38.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11395.650 E(kin)=2965.297 temperature=200.121 | | Etotal =-14360.946 grad(E)=22.355 E(BOND)=1262.682 E(ANGL)=898.930 | | E(DIHE)=2277.895 E(IMPR)=219.056 E(VDW )=1184.620 E(ELEC)=-20245.566 | | E(HARM)=0.000 E(CDIH)=8.722 E(NCS )=0.000 E(NOE )=32.715 | | 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)=16.621 E(kin)=17.127 temperature=1.156 | | Etotal =22.849 grad(E)=0.165 E(BOND)=13.249 E(ANGL)=22.287 | | E(DIHE)=5.636 E(IMPR)=5.798 E(VDW )=23.036 E(ELEC)=23.899 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11254.568 E(kin)=2980.774 temperature=201.166 | | Etotal =-14235.343 grad(E)=22.664 E(BOND)=1270.401 E(ANGL)=906.153 | | E(DIHE)=2273.253 E(IMPR)=226.034 E(VDW )=1115.815 E(ELEC)=-20070.473 | | E(HARM)=0.000 E(CDIH)=9.655 E(NCS )=0.000 E(NOE )=33.819 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.345 E(kin)=25.905 temperature=1.748 | | Etotal =145.546 grad(E)=0.367 E(BOND)=25.297 E(ANGL)=28.427 | | E(DIHE)=7.584 E(IMPR)=11.893 E(VDW )=84.768 E(ELEC)=188.256 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=5.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.00339 0.00439 0.00283 ang. mom. [amu A/ps] : 237363.61736 -42779.96392 -79711.52296 kin. ener. [Kcal/mol] : 0.01149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-11764.733 E(kin)=2560.857 temperature=172.827 | | Etotal =-14325.590 grad(E)=22.370 E(BOND)=1228.107 E(ANGL)=927.218 | | E(DIHE)=2277.932 E(IMPR)=219.783 E(VDW )=1193.120 E(ELEC)=-20217.970 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=38.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12152.001 E(kin)=2628.990 temperature=177.425 | | Etotal =-14780.990 grad(E)=21.028 E(BOND)=1157.164 E(ANGL)=814.662 | | E(DIHE)=2266.270 E(IMPR)=210.072 E(VDW )=1194.258 E(ELEC)=-20474.190 | | E(HARM)=0.000 E(CDIH)=16.010 E(NCS )=0.000 E(NOE )=34.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11991.219 E(kin)=2641.414 temperature=178.263 | | Etotal =-14632.633 grad(E)=21.578 E(BOND)=1212.245 E(ANGL)=846.921 | | E(DIHE)=2274.008 E(IMPR)=208.162 E(VDW )=1161.558 E(ELEC)=-20376.958 | | E(HARM)=0.000 E(CDIH)=9.770 E(NCS )=0.000 E(NOE )=31.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.032 E(kin)=23.924 temperature=1.615 | | Etotal =110.325 grad(E)=0.291 E(BOND)=23.179 E(ANGL)=26.432 | | E(DIHE)=5.910 E(IMPR)=6.466 E(VDW )=15.757 E(ELEC)=75.591 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=3.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12172.922 E(kin)=2595.606 temperature=175.172 | | Etotal =-14768.528 grad(E)=21.286 E(BOND)=1194.305 E(ANGL)=840.132 | | E(DIHE)=2263.258 E(IMPR)=211.143 E(VDW )=1199.607 E(ELEC)=-20515.777 | | E(HARM)=0.000 E(CDIH)=8.404 E(NCS )=0.000 E(NOE )=30.399 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12172.189 E(kin)=2594.902 temperature=175.124 | | Etotal =-14767.092 grad(E)=21.249 E(BOND)=1196.062 E(ANGL)=821.174 | | E(DIHE)=2273.169 E(IMPR)=205.234 E(VDW )=1209.682 E(ELEC)=-20517.086 | | E(HARM)=0.000 E(CDIH)=11.175 E(NCS )=0.000 E(NOE )=33.499 | | 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)=6.883 E(kin)=15.133 temperature=1.021 | | Etotal =15.562 grad(E)=0.187 E(BOND)=18.312 E(ANGL)=14.060 | | E(DIHE)=7.001 E(IMPR)=8.729 E(VDW )=13.045 E(ELEC)=14.180 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=4.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12081.704 E(kin)=2618.158 temperature=176.694 | | Etotal =-14699.862 grad(E)=21.414 E(BOND)=1204.153 E(ANGL)=834.047 | | E(DIHE)=2273.589 E(IMPR)=206.698 E(VDW )=1185.620 E(ELEC)=-20447.022 | | E(HARM)=0.000 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=32.580 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.108 E(kin)=30.684 temperature=2.071 | | Etotal =103.570 grad(E)=0.295 E(BOND)=22.400 E(ANGL)=24.777 | | E(DIHE)=6.492 E(IMPR)=7.820 E(VDW )=28.075 E(ELEC)=88.694 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=3.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12232.182 E(kin)=2580.921 temperature=174.181 | | Etotal =-14813.103 grad(E)=21.106 E(BOND)=1164.165 E(ANGL)=854.910 | | E(DIHE)=2266.078 E(IMPR)=209.272 E(VDW )=1188.470 E(ELEC)=-20536.384 | | E(HARM)=0.000 E(CDIH)=10.035 E(NCS )=0.000 E(NOE )=30.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12210.428 E(kin)=2600.072 temperature=175.473 | | Etotal =-14810.500 grad(E)=21.162 E(BOND)=1187.794 E(ANGL)=820.108 | | E(DIHE)=2266.474 E(IMPR)=202.595 E(VDW )=1205.525 E(ELEC)=-20535.807 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=32.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.669 E(kin)=14.096 temperature=0.951 | | Etotal =17.270 grad(E)=0.113 E(BOND)=18.756 E(ANGL)=17.454 | | E(DIHE)=4.803 E(IMPR)=8.070 E(VDW )=19.465 E(ELEC)=18.036 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=3.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12124.612 E(kin)=2612.129 temperature=176.287 | | Etotal =-14736.741 grad(E)=21.330 E(BOND)=1198.700 E(ANGL)=829.401 | | E(DIHE)=2271.217 E(IMPR)=205.330 E(VDW )=1192.255 E(ELEC)=-20476.617 | | E(HARM)=0.000 E(CDIH)=10.471 E(NCS )=0.000 E(NOE )=32.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.904 E(kin)=27.688 temperature=1.869 | | Etotal =99.854 grad(E)=0.276 E(BOND)=22.611 E(ANGL)=23.537 | | E(DIHE)=6.858 E(IMPR)=8.137 E(VDW )=27.199 E(ELEC)=84.288 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=3.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12249.282 E(kin)=2582.938 temperature=174.317 | | Etotal =-14832.220 grad(E)=21.094 E(BOND)=1178.476 E(ANGL)=840.577 | | E(DIHE)=2265.762 E(IMPR)=198.637 E(VDW )=1221.002 E(ELEC)=-20578.300 | | E(HARM)=0.000 E(CDIH)=9.044 E(NCS )=0.000 E(NOE )=32.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12240.802 E(kin)=2595.457 temperature=175.162 | | Etotal =-14836.259 grad(E)=21.062 E(BOND)=1188.917 E(ANGL)=820.376 | | E(DIHE)=2269.196 E(IMPR)=204.124 E(VDW )=1221.651 E(ELEC)=-20581.144 | | E(HARM)=0.000 E(CDIH)=8.766 E(NCS )=0.000 E(NOE )=31.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.898 E(kin)=10.595 temperature=0.715 | | Etotal =13.337 grad(E)=0.132 E(BOND)=15.442 E(ANGL)=11.338 | | E(DIHE)=3.741 E(IMPR)=8.154 E(VDW )=17.571 E(ELEC)=21.937 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=1.915 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12153.659 E(kin)=2607.961 temperature=176.006 | | Etotal =-14761.621 grad(E)=21.263 E(BOND)=1196.254 E(ANGL)=827.145 | | E(DIHE)=2270.712 E(IMPR)=205.029 E(VDW )=1199.604 E(ELEC)=-20502.749 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=32.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.472 E(kin)=25.596 temperature=1.727 | | Etotal =96.848 grad(E)=0.274 E(BOND)=21.471 E(ANGL)=21.515 | | E(DIHE)=6.288 E(IMPR)=8.158 E(VDW )=28.179 E(ELEC)=86.587 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=3.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.02785 0.00056 0.00239 ang. mom. [amu A/ps] : 45973.09876 45893.95476 -92059.65105 kin. ener. [Kcal/mol] : 0.23218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-12529.480 E(kin)=2272.188 temperature=153.345 | | Etotal =-14801.668 grad(E)=21.271 E(BOND)=1168.461 E(ANGL)=874.029 | | E(DIHE)=2265.762 E(IMPR)=205.751 E(VDW )=1221.002 E(ELEC)=-20578.300 | | E(HARM)=0.000 E(CDIH)=9.044 E(NCS )=0.000 E(NOE )=32.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12970.954 E(kin)=2245.656 temperature=151.554 | | Etotal =-15216.609 grad(E)=19.811 E(BOND)=1116.988 E(ANGL)=726.081 | | E(DIHE)=2264.456 E(IMPR)=184.744 E(VDW )=1210.989 E(ELEC)=-20760.489 | | E(HARM)=0.000 E(CDIH)=9.585 E(NCS )=0.000 E(NOE )=31.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12822.140 E(kin)=2275.811 temperature=153.590 | | Etotal =-15097.951 grad(E)=20.113 E(BOND)=1133.171 E(ANGL)=757.557 | | E(DIHE)=2267.547 E(IMPR)=193.312 E(VDW )=1202.865 E(ELEC)=-20692.618 | | E(HARM)=0.000 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=32.443 | | 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)=133.395 E(kin)=33.832 temperature=2.283 | | Etotal =105.723 grad(E)=0.350 E(BOND)=21.482 E(ANGL)=28.057 | | E(DIHE)=3.902 E(IMPR)=12.609 E(VDW )=16.061 E(ELEC)=65.993 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=3.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13062.757 E(kin)=2229.354 temperature=150.454 | | Etotal =-15292.111 grad(E)=19.675 E(BOND)=1108.047 E(ANGL)=738.708 | | E(DIHE)=2252.414 E(IMPR)=179.048 E(VDW )=1308.189 E(ELEC)=-20920.993 | | E(HARM)=0.000 E(CDIH)=10.090 E(NCS )=0.000 E(NOE )=32.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13021.589 E(kin)=2233.591 temperature=150.740 | | Etotal =-15255.180 grad(E)=19.678 E(BOND)=1105.567 E(ANGL)=731.513 | | E(DIHE)=2261.214 E(IMPR)=178.579 E(VDW )=1252.459 E(ELEC)=-20826.450 | | E(HARM)=0.000 E(CDIH)=9.958 E(NCS )=0.000 E(NOE )=31.980 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.004 E(kin)=12.488 temperature=0.843 | | Etotal =23.200 grad(E)=0.133 E(BOND)=15.208 E(ANGL)=13.009 | | E(DIHE)=4.839 E(IMPR)=6.129 E(VDW )=33.243 E(ELEC)=56.733 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=3.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12921.864 E(kin)=2254.701 temperature=152.165 | | Etotal =-15176.566 grad(E)=19.896 E(BOND)=1119.369 E(ANGL)=744.535 | | E(DIHE)=2264.381 E(IMPR)=185.946 E(VDW )=1227.662 E(ELEC)=-20759.534 | | E(HARM)=0.000 E(CDIH)=8.865 E(NCS )=0.000 E(NOE )=32.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.067 E(kin)=33.104 temperature=2.234 | | Etotal =109.718 grad(E)=0.343 E(BOND)=23.171 E(ANGL)=25.451 | | E(DIHE)=5.417 E(IMPR)=12.351 E(VDW )=36.006 E(ELEC)=90.910 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=3.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13069.823 E(kin)=2215.220 temperature=149.500 | | Etotal =-15285.044 grad(E)=19.535 E(BOND)=1094.695 E(ANGL)=720.399 | | E(DIHE)=2275.072 E(IMPR)=173.231 E(VDW )=1310.980 E(ELEC)=-20895.448 | | E(HARM)=0.000 E(CDIH)=9.167 E(NCS )=0.000 E(NOE )=26.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13081.442 E(kin)=2222.739 temperature=150.008 | | Etotal =-15304.181 grad(E)=19.534 E(BOND)=1099.365 E(ANGL)=724.526 | | E(DIHE)=2260.945 E(IMPR)=180.009 E(VDW )=1313.877 E(ELEC)=-20924.385 | | E(HARM)=0.000 E(CDIH)=8.570 E(NCS )=0.000 E(NOE )=32.914 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.101 E(kin)=14.961 temperature=1.010 | | Etotal =17.259 grad(E)=0.120 E(BOND)=12.270 E(ANGL)=12.507 | | E(DIHE)=7.851 E(IMPR)=5.771 E(VDW )=10.773 E(ELEC)=20.817 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=2.938 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12975.057 E(kin)=2244.047 temperature=151.446 | | Etotal =-15219.104 grad(E)=19.775 E(BOND)=1112.701 E(ANGL)=737.865 | | E(DIHE)=2263.235 E(IMPR)=183.967 E(VDW )=1256.400 E(ELEC)=-20814.484 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=32.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.677 E(kin)=32.128 temperature=2.168 | | Etotal =108.368 grad(E)=0.335 E(BOND)=22.294 E(ANGL)=23.937 | | E(DIHE)=6.537 E(IMPR)=10.983 E(VDW )=50.545 E(ELEC)=108.135 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13069.163 E(kin)=2212.670 temperature=149.328 | | Etotal =-15281.833 grad(E)=19.482 E(BOND)=1085.208 E(ANGL)=740.337 | | E(DIHE)=2257.232 E(IMPR)=186.763 E(VDW )=1316.144 E(ELEC)=-20905.786 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=32.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13071.411 E(kin)=2222.369 temperature=149.983 | | Etotal =-15293.780 grad(E)=19.525 E(BOND)=1102.048 E(ANGL)=727.587 | | E(DIHE)=2269.524 E(IMPR)=184.546 E(VDW )=1302.016 E(ELEC)=-20920.026 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=33.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.618 E(kin)=12.917 temperature=0.872 | | Etotal =12.958 grad(E)=0.097 E(BOND)=14.513 E(ANGL)=13.773 | | E(DIHE)=5.726 E(IMPR)=4.849 E(VDW )=13.974 E(ELEC)=16.869 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=2.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12999.145 E(kin)=2238.628 temperature=151.080 | | Etotal =-15237.773 grad(E)=19.713 E(BOND)=1110.038 E(ANGL)=735.295 | | E(DIHE)=2264.807 E(IMPR)=184.112 E(VDW )=1267.804 E(ELEC)=-20840.870 | | E(HARM)=0.000 E(CDIH)=8.370 E(NCS )=0.000 E(NOE )=32.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.719 E(kin)=30.066 temperature=2.029 | | Etotal =99.475 grad(E)=0.313 E(BOND)=21.136 E(ANGL)=22.292 | | E(DIHE)=6.904 E(IMPR)=9.819 E(VDW )=48.529 E(ELEC)=104.545 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=3.121 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : -0.00818 0.00860 -0.00921 ang. mom. [amu A/ps] : -10513.27963 -78866.96950 63863.99944 kin. ener. [Kcal/mol] : 0.06707 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-13403.203 E(kin)=1844.373 temperature=124.473 | | Etotal =-15247.577 grad(E)=19.672 E(BOND)=1085.208 E(ANGL)=769.903 | | E(DIHE)=2257.232 E(IMPR)=191.454 E(VDW )=1316.144 E(ELEC)=-20905.786 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=32.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13815.316 E(kin)=1884.197 temperature=127.160 | | Etotal =-15699.514 grad(E)=17.894 E(BOND)=1024.476 E(ANGL)=626.364 | | E(DIHE)=2272.050 E(IMPR)=174.534 E(VDW )=1375.143 E(ELEC)=-21207.686 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=28.715 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13658.352 E(kin)=1902.721 temperature=128.411 | | Etotal =-15561.074 grad(E)=18.526 E(BOND)=1037.267 E(ANGL)=663.017 | | E(DIHE)=2268.665 E(IMPR)=177.449 E(VDW )=1299.841 E(ELEC)=-21046.746 | | E(HARM)=0.000 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=32.136 | | 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)=124.907 E(kin)=27.009 temperature=1.823 | | Etotal =103.933 grad(E)=0.344 E(BOND)=15.318 E(ANGL)=28.049 | | E(DIHE)=5.075 E(IMPR)=9.999 E(VDW )=28.888 E(ELEC)=81.848 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=2.569 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13903.052 E(kin)=1860.425 temperature=125.556 | | Etotal =-15763.476 grad(E)=17.906 E(BOND)=1018.062 E(ANGL)=623.483 | | E(DIHE)=2258.904 E(IMPR)=169.994 E(VDW )=1408.338 E(ELEC)=-21277.927 | | E(HARM)=0.000 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=26.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13862.623 E(kin)=1862.508 temperature=125.697 | | Etotal =-15725.131 grad(E)=18.037 E(BOND)=1022.206 E(ANGL)=633.921 | | E(DIHE)=2259.523 E(IMPR)=165.874 E(VDW )=1422.961 E(ELEC)=-21269.967 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=31.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.091 E(kin)=11.692 temperature=0.789 | | Etotal =24.666 grad(E)=0.177 E(BOND)=14.336 E(ANGL)=16.713 | | E(DIHE)=8.279 E(IMPR)=5.894 E(VDW )=12.619 E(ELEC)=28.996 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=2.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13760.488 E(kin)=1882.615 temperature=127.054 | | Etotal =-15643.102 grad(E)=18.282 E(BOND)=1029.737 E(ANGL)=648.469 | | E(DIHE)=2264.094 E(IMPR)=171.661 E(VDW )=1361.401 E(ELEC)=-21158.357 | | E(HARM)=0.000 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=32.009 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.011 E(kin)=28.938 temperature=1.953 | | Etotal =111.507 grad(E)=0.367 E(BOND)=16.637 E(ANGL)=27.289 | | E(DIHE)=8.249 E(IMPR)=10.042 E(VDW )=65.471 E(ELEC)=127.384 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=2.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13888.613 E(kin)=1867.904 temperature=126.061 | | Etotal =-15756.518 grad(E)=17.993 E(BOND)=1025.027 E(ANGL)=604.086 | | E(DIHE)=2262.583 E(IMPR)=166.497 E(VDW )=1327.934 E(ELEC)=-21183.717 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=34.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13892.316 E(kin)=1850.701 temperature=124.900 | | Etotal =-15743.017 grad(E)=17.983 E(BOND)=1014.905 E(ANGL)=628.734 | | E(DIHE)=2260.704 E(IMPR)=159.981 E(VDW )=1355.539 E(ELEC)=-21203.105 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=31.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.496 E(kin)=15.014 temperature=1.013 | | Etotal =20.273 grad(E)=0.168 E(BOND)=14.623 E(ANGL)=13.948 | | E(DIHE)=3.277 E(IMPR)=5.400 E(VDW )=35.035 E(ELEC)=47.093 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=4.355 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13804.430 E(kin)=1871.977 temperature=126.336 | | Etotal =-15676.407 grad(E)=18.182 E(BOND)=1024.793 E(ANGL)=641.891 | | E(DIHE)=2262.964 E(IMPR)=167.768 E(VDW )=1359.447 E(ELEC)=-21173.273 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=31.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.572 E(kin)=29.321 temperature=1.979 | | Etotal =103.173 grad(E)=0.345 E(BOND)=17.455 E(ANGL)=25.453 | | E(DIHE)=7.176 E(IMPR)=10.357 E(VDW )=57.223 E(ELEC)=109.554 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13871.692 E(kin)=1854.987 temperature=125.189 | | Etotal =-15726.680 grad(E)=18.015 E(BOND)=997.367 E(ANGL)=631.754 | | E(DIHE)=2247.555 E(IMPR)=176.991 E(VDW )=1369.591 E(ELEC)=-21187.754 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=28.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13886.463 E(kin)=1849.788 temperature=124.838 | | Etotal =-15736.251 grad(E)=17.980 E(BOND)=1016.587 E(ANGL)=630.191 | | E(DIHE)=2254.513 E(IMPR)=167.350 E(VDW )=1324.271 E(ELEC)=-21168.265 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=31.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.091 E(kin)=11.357 temperature=0.766 | | Etotal =13.657 grad(E)=0.135 E(BOND)=12.042 E(ANGL)=10.346 | | E(DIHE)=6.751 E(IMPR)=5.636 E(VDW )=22.916 E(ELEC)=23.645 | | E(HARM)=0.000 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=2.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13824.939 E(kin)=1866.429 temperature=125.961 | | Etotal =-15691.368 grad(E)=18.131 E(BOND)=1022.741 E(ANGL)=638.966 | | E(DIHE)=2260.851 E(IMPR)=167.663 E(VDW )=1350.653 E(ELEC)=-21172.021 | | E(HARM)=0.000 E(CDIH)=7.993 E(NCS )=0.000 E(NOE )=31.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.105 E(kin)=27.737 temperature=1.872 | | Etotal =93.283 grad(E)=0.319 E(BOND)=16.655 E(ANGL)=23.202 | | E(DIHE)=7.963 E(IMPR)=9.404 E(VDW )=53.095 E(ELEC)=95.635 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=3.080 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.00129 -0.02095 0.00882 ang. mom. [amu A/ps] : 9198.43439 31977.67233 -33831.12521 kin. ener. [Kcal/mol] : 0.15403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-14225.639 E(kin)=1478.671 temperature=99.792 | | Etotal =-15704.310 grad(E)=18.135 E(BOND)=997.367 E(ANGL)=654.124 | | E(DIHE)=2247.555 E(IMPR)=176.991 E(VDW )=1369.591 E(ELEC)=-21187.754 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=28.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14618.160 E(kin)=1499.485 temperature=101.197 | | Etotal =-16117.645 grad(E)=16.379 E(BOND)=949.362 E(ANGL)=553.056 | | E(DIHE)=2255.684 E(IMPR)=152.713 E(VDW )=1404.507 E(ELEC)=-21472.808 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=33.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14465.598 E(kin)=1529.736 temperature=103.239 | | Etotal =-15995.334 grad(E)=16.688 E(BOND)=958.803 E(ANGL)=589.344 | | E(DIHE)=2253.487 E(IMPR)=153.694 E(VDW )=1356.567 E(ELEC)=-21342.060 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=27.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.345 E(kin)=25.634 temperature=1.730 | | Etotal =104.516 grad(E)=0.408 E(BOND)=21.889 E(ANGL)=23.567 | | E(DIHE)=3.967 E(IMPR)=7.291 E(VDW )=25.581 E(ELEC)=87.436 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=2.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14679.296 E(kin)=1477.258 temperature=99.697 | | Etotal =-16156.554 grad(E)=16.359 E(BOND)=962.906 E(ANGL)=548.176 | | E(DIHE)=2258.398 E(IMPR)=147.125 E(VDW )=1415.798 E(ELEC)=-21526.867 | | E(HARM)=0.000 E(CDIH)=8.259 E(NCS )=0.000 E(NOE )=29.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14659.215 E(kin)=1488.689 temperature=100.468 | | Etotal =-16147.904 grad(E)=16.177 E(BOND)=941.602 E(ANGL)=552.096 | | E(DIHE)=2257.165 E(IMPR)=145.734 E(VDW )=1419.110 E(ELEC)=-21500.975 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=29.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.742 E(kin)=12.708 temperature=0.858 | | Etotal =14.467 grad(E)=0.142 E(BOND)=13.314 E(ANGL)=11.064 | | E(DIHE)=1.876 E(IMPR)=4.801 E(VDW )=5.748 E(ELEC)=18.645 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=2.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14562.407 E(kin)=1509.212 temperature=101.853 | | Etotal =-16071.619 grad(E)=16.433 E(BOND)=950.203 E(ANGL)=570.720 | | E(DIHE)=2255.326 E(IMPR)=149.714 E(VDW )=1387.838 E(ELEC)=-21421.517 | | E(HARM)=0.000 E(CDIH)=7.301 E(NCS )=0.000 E(NOE )=28.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.725 E(kin)=28.818 temperature=1.945 | | Etotal =106.704 grad(E)=0.398 E(BOND)=20.054 E(ANGL)=26.187 | | E(DIHE)=3.607 E(IMPR)=7.345 E(VDW )=36.355 E(ELEC)=101.537 | | E(HARM)=0.000 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=2.800 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14698.701 E(kin)=1491.118 temperature=100.632 | | Etotal =-16189.819 grad(E)=15.847 E(BOND)=921.183 E(ANGL)=561.954 | | E(DIHE)=2258.266 E(IMPR)=148.182 E(VDW )=1462.217 E(ELEC)=-21577.965 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=28.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14701.578 E(kin)=1484.136 temperature=100.161 | | Etotal =-16185.714 grad(E)=16.059 E(BOND)=938.721 E(ANGL)=551.454 | | E(DIHE)=2259.171 E(IMPR)=146.470 E(VDW )=1449.343 E(ELEC)=-21569.211 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=29.855 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.023 E(kin)=12.119 temperature=0.818 | | Etotal =11.362 grad(E)=0.114 E(BOND)=20.219 E(ANGL)=10.028 | | E(DIHE)=3.460 E(IMPR)=3.725 E(VDW )=9.202 E(ELEC)=24.029 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=2.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14608.797 E(kin)=1500.853 temperature=101.289 | | Etotal =-16109.651 grad(E)=16.308 E(BOND)=946.375 E(ANGL)=564.298 | | E(DIHE)=2256.608 E(IMPR)=148.633 E(VDW )=1408.340 E(ELEC)=-21470.749 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=29.149 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.678 E(kin)=27.246 temperature=1.839 | | Etotal =102.598 grad(E)=0.376 E(BOND)=20.825 E(ANGL)=23.941 | | E(DIHE)=3.994 E(IMPR)=6.552 E(VDW )=41.833 E(ELEC)=109.147 | | E(HARM)=0.000 E(CDIH)=1.488 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 654611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14683.134 E(kin)=1482.110 temperature=100.024 | | Etotal =-16165.244 grad(E)=16.109 E(BOND)=942.918 E(ANGL)=573.629 | | E(DIHE)=2265.197 E(IMPR)=148.646 E(VDW )=1412.325 E(ELEC)=-21542.541 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=27.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14685.187 E(kin)=1479.757 temperature=99.866 | | Etotal =-16164.944 grad(E)=16.098 E(BOND)=935.929 E(ANGL)=559.550 | | E(DIHE)=2262.577 E(IMPR)=147.644 E(VDW )=1418.743 E(ELEC)=-21526.423 | | E(HARM)=0.000 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=29.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.420 E(kin)=6.958 temperature=0.470 | | Etotal =6.185 grad(E)=0.098 E(BOND)=18.884 E(ANGL)=10.530 | | E(DIHE)=3.874 E(IMPR)=3.545 E(VDW )=18.053 E(ELEC)=20.452 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=1.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14627.895 E(kin)=1495.579 temperature=100.933 | | Etotal =-16123.474 grad(E)=16.256 E(BOND)=943.764 E(ANGL)=563.111 | | E(DIHE)=2258.100 E(IMPR)=148.386 E(VDW )=1410.941 E(ELEC)=-21484.667 | | E(HARM)=0.000 E(CDIH)=7.534 E(NCS )=0.000 E(NOE )=29.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.949 E(kin)=25.541 temperature=1.724 | | Etotal =92.074 grad(E)=0.341 E(BOND)=20.853 E(ANGL)=21.490 | | E(DIHE)=4.732 E(IMPR)=5.960 E(VDW )=37.606 E(ELEC)=98.084 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=2.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : -0.01410 -0.00488 0.00677 ang. mom. [amu A/ps] : -39395.96516 -364.96393 35362.91398 kin. ener. [Kcal/mol] : 0.07977 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-15046.003 E(kin)=1119.240 temperature=75.535 | | Etotal =-16165.244 grad(E)=16.109 E(BOND)=942.918 E(ANGL)=573.629 | | E(DIHE)=2265.197 E(IMPR)=148.646 E(VDW )=1412.325 E(ELEC)=-21542.541 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=27.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15460.020 E(kin)=1119.987 temperature=75.585 | | Etotal =-16580.007 grad(E)=14.214 E(BOND)=853.168 E(ANGL)=468.977 | | E(DIHE)=2258.590 E(IMPR)=132.378 E(VDW )=1458.453 E(ELEC)=-21790.775 | | E(HARM)=0.000 E(CDIH)=8.298 E(NCS )=0.000 E(NOE )=30.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15307.834 E(kin)=1161.598 temperature=78.394 | | Etotal =-16469.433 grad(E)=14.575 E(BOND)=867.046 E(ANGL)=492.178 | | E(DIHE)=2262.230 E(IMPR)=132.818 E(VDW )=1410.874 E(ELEC)=-21672.666 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=30.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.818 E(kin)=28.654 temperature=1.934 | | Etotal =104.571 grad(E)=0.433 E(BOND)=19.014 E(ANGL)=20.121 | | E(DIHE)=4.730 E(IMPR)=5.758 E(VDW )=20.764 E(ELEC)=78.404 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=2.615 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15501.233 E(kin)=1116.674 temperature=75.362 | | Etotal =-16617.907 grad(E)=14.011 E(BOND)=863.885 E(ANGL)=455.931 | | E(DIHE)=2253.382 E(IMPR)=125.788 E(VDW )=1480.125 E(ELEC)=-21834.976 | | E(HARM)=0.000 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=29.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15482.616 E(kin)=1116.172 temperature=75.328 | | Etotal =-16598.788 grad(E)=14.065 E(BOND)=853.074 E(ANGL)=466.232 | | E(DIHE)=2256.018 E(IMPR)=128.336 E(VDW )=1473.060 E(ELEC)=-21813.248 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=29.958 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.168 E(kin)=10.687 temperature=0.721 | | Etotal =15.101 grad(E)=0.170 E(BOND)=12.707 E(ANGL)=7.652 | | E(DIHE)=3.852 E(IMPR)=2.799 E(VDW )=7.186 E(ELEC)=12.840 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=2.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15395.225 E(kin)=1138.885 temperature=76.861 | | Etotal =-16534.110 grad(E)=14.320 E(BOND)=860.060 E(ANGL)=479.205 | | E(DIHE)=2259.124 E(IMPR)=130.577 E(VDW )=1441.967 E(ELEC)=-21742.957 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=30.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.463 E(kin)=31.361 temperature=2.116 | | Etotal =98.817 grad(E)=0.416 E(BOND)=17.616 E(ANGL)=20.000 | | E(DIHE)=5.315 E(IMPR)=5.052 E(VDW )=34.759 E(ELEC)=89.983 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=2.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15521.203 E(kin)=1112.364 temperature=75.071 | | Etotal =-16633.567 grad(E)=13.852 E(BOND)=842.498 E(ANGL)=449.459 | | E(DIHE)=2254.563 E(IMPR)=131.044 E(VDW )=1513.091 E(ELEC)=-21860.049 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=29.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15513.206 E(kin)=1113.483 temperature=75.147 | | Etotal =-16626.689 grad(E)=13.961 E(BOND)=850.398 E(ANGL)=460.190 | | E(DIHE)=2253.314 E(IMPR)=124.171 E(VDW )=1518.786 E(ELEC)=-21868.831 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=28.047 | | 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)=5.821 E(kin)=6.586 temperature=0.444 | | Etotal =8.027 grad(E)=0.101 E(BOND)=9.035 E(ANGL)=5.529 | | E(DIHE)=2.275 E(IMPR)=2.776 E(VDW )=21.616 E(ELEC)=20.920 | | E(HARM)=0.000 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=1.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15434.552 E(kin)=1130.418 temperature=76.289 | | Etotal =-16564.970 grad(E)=14.201 E(BOND)=856.840 E(ANGL)=472.867 | | E(DIHE)=2257.187 E(IMPR)=128.442 E(VDW )=1467.573 E(ELEC)=-21784.915 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=29.586 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.612 E(kin)=28.522 temperature=1.925 | | Etotal =91.848 grad(E)=0.384 E(BOND)=15.963 E(ANGL)=18.900 | | E(DIHE)=5.297 E(IMPR)=5.357 E(VDW )=47.672 E(ELEC)=95.209 | | E(HARM)=0.000 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15493.869 E(kin)=1109.595 temperature=74.884 | | Etotal =-16603.463 grad(E)=13.923 E(BOND)=836.871 E(ANGL)=473.788 | | E(DIHE)=2250.408 E(IMPR)=134.216 E(VDW )=1470.374 E(ELEC)=-21807.420 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=32.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15499.413 E(kin)=1107.977 temperature=74.775 | | Etotal =-16607.390 grad(E)=13.988 E(BOND)=850.033 E(ANGL)=466.279 | | E(DIHE)=2255.373 E(IMPR)=128.706 E(VDW )=1494.577 E(ELEC)=-21838.227 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=28.741 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.475 E(kin)=10.954 temperature=0.739 | | Etotal =14.929 grad(E)=0.120 E(BOND)=9.153 E(ANGL)=8.277 | | E(DIHE)=3.349 E(IMPR)=4.304 E(VDW )=14.173 E(ELEC)=19.584 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=1.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15450.767 E(kin)=1124.808 temperature=75.911 | | Etotal =-16575.575 grad(E)=14.147 E(BOND)=855.138 E(ANGL)=471.220 | | E(DIHE)=2256.734 E(IMPR)=128.508 E(VDW )=1474.324 E(ELEC)=-21798.243 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=29.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.038 E(kin)=27.103 temperature=1.829 | | Etotal =81.976 grad(E)=0.350 E(BOND)=14.858 E(ANGL)=17.122 | | E(DIHE)=4.947 E(IMPR)=5.116 E(VDW )=43.490 E(ELEC)=86.182 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=2.414 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : 0.00279 0.00100 -0.01865 ang. mom. [amu A/ps] : -63602.01990 -35622.07247 -28960.99364 kin. ener. [Kcal/mol] : 0.10591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-15860.050 E(kin)=743.413 temperature=50.171 | | Etotal =-16603.463 grad(E)=13.923 E(BOND)=836.871 E(ANGL)=473.788 | | E(DIHE)=2250.408 E(IMPR)=134.216 E(VDW )=1470.374 E(ELEC)=-21807.420 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=32.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16253.285 E(kin)=761.104 temperature=51.365 | | Etotal =-17014.389 grad(E)=11.516 E(BOND)=758.414 E(ANGL)=393.150 | | E(DIHE)=2250.922 E(IMPR)=111.296 E(VDW )=1495.517 E(ELEC)=-22059.560 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=30.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16109.389 E(kin)=788.906 temperature=53.242 | | Etotal =-16898.295 grad(E)=11.980 E(BOND)=773.720 E(ANGL)=407.287 | | E(DIHE)=2252.050 E(IMPR)=113.413 E(VDW )=1467.713 E(ELEC)=-21948.074 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=28.492 | | 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 50 steps ----------------------- | E(kin)+E(total)=118.379 E(kin)=27.599 temperature=1.863 | | Etotal =97.253 grad(E)=0.524 E(BOND)=21.422 E(ANGL)=20.901 | | E(DIHE)=2.095 E(IMPR)=5.438 E(VDW )=11.549 E(ELEC)=75.081 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=1.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16313.541 E(kin)=744.888 temperature=50.271 | | Etotal =-17058.429 grad(E)=11.104 E(BOND)=768.470 E(ANGL)=373.917 | | E(DIHE)=2245.879 E(IMPR)=112.824 E(VDW )=1581.543 E(ELEC)=-22174.489 | | E(HARM)=0.000 E(CDIH)=7.730 E(NCS )=0.000 E(NOE )=25.696 | | 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)=-16291.123 E(kin)=747.617 temperature=50.455 | | Etotal =-17038.740 grad(E)=11.330 E(BOND)=761.227 E(ANGL)=385.222 | | E(DIHE)=2250.392 E(IMPR)=106.211 E(VDW )=1562.969 E(ELEC)=-22137.970 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=27.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.602 E(kin)=10.400 temperature=0.702 | | Etotal =15.208 grad(E)=0.218 E(BOND)=17.664 E(ANGL)=8.618 | | E(DIHE)=2.415 E(IMPR)=2.994 E(VDW )=30.152 E(ELEC)=41.249 | | E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=1.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16200.256 E(kin)=768.262 temperature=51.848 | | Etotal =-16968.518 grad(E)=11.655 E(BOND)=767.473 E(ANGL)=396.254 | | E(DIHE)=2251.221 E(IMPR)=109.812 E(VDW )=1515.341 E(ELEC)=-22043.022 | | E(HARM)=0.000 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=27.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.977 E(kin)=29.345 temperature=1.980 | | Etotal =98.873 grad(E)=0.516 E(BOND)=20.603 E(ANGL)=19.424 | | E(DIHE)=2.408 E(IMPR)=5.677 E(VDW )=52.817 E(ELEC)=112.625 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=1.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16299.647 E(kin)=749.180 temperature=50.561 | | Etotal =-17048.828 grad(E)=11.351 E(BOND)=756.028 E(ANGL)=379.780 | | E(DIHE)=2249.065 E(IMPR)=110.683 E(VDW )=1529.582 E(ELEC)=-22107.880 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=26.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16307.876 E(kin)=739.467 temperature=49.905 | | Etotal =-17047.342 grad(E)=11.272 E(BOND)=758.996 E(ANGL)=378.850 | | E(DIHE)=2250.229 E(IMPR)=107.776 E(VDW )=1550.475 E(ELEC)=-22127.291 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=26.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.287 E(kin)=7.730 temperature=0.522 | | Etotal =9.130 grad(E)=0.149 E(BOND)=17.779 E(ANGL)=6.277 | | E(DIHE)=2.193 E(IMPR)=3.566 E(VDW )=11.447 E(ELEC)=18.662 | | E(HARM)=0.000 E(CDIH)=0.787 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16236.129 E(kin)=758.663 temperature=51.201 | | Etotal =-16994.793 grad(E)=11.527 E(BOND)=764.648 E(ANGL)=390.453 | | E(DIHE)=2250.890 E(IMPR)=109.133 E(VDW )=1527.052 E(ELEC)=-22071.111 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=27.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.269 E(kin)=27.897 temperature=1.883 | | Etotal =89.027 grad(E)=0.467 E(BOND)=20.108 E(ANGL)=18.220 | | E(DIHE)=2.385 E(IMPR)=5.162 E(VDW )=46.666 E(ELEC)=100.749 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=1.930 | | 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 660020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16286.150 E(kin)=731.462 temperature=49.365 | | Etotal =-17017.612 grad(E)=11.514 E(BOND)=763.413 E(ANGL)=401.415 | | E(DIHE)=2243.899 E(IMPR)=109.248 E(VDW )=1483.103 E(ELEC)=-22052.216 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=26.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16305.300 E(kin)=738.944 temperature=49.870 | | Etotal =-17044.244 grad(E)=11.274 E(BOND)=755.421 E(ANGL)=388.357 | | E(DIHE)=2246.144 E(IMPR)=108.262 E(VDW )=1491.437 E(ELEC)=-22070.497 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=29.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.966 E(kin)=7.446 temperature=0.503 | | Etotal =12.510 grad(E)=0.140 E(BOND)=18.093 E(ANGL)=6.571 | | E(DIHE)=2.126 E(IMPR)=3.647 E(VDW )=15.976 E(ELEC)=24.678 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=0.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16253.422 E(kin)=753.733 temperature=50.868 | | Etotal =-17007.155 grad(E)=11.464 E(BOND)=762.341 E(ANGL)=389.929 | | E(DIHE)=2249.703 E(IMPR)=108.916 E(VDW )=1518.148 E(ELEC)=-22070.958 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=27.792 | | 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 200 steps ----------------------- | E(kin)+E(total)=102.642 E(kin)=25.893 temperature=1.747 | | Etotal =80.262 grad(E)=0.424 E(BOND)=20.026 E(ANGL)=16.143 | | E(DIHE)=3.102 E(IMPR)=4.843 E(VDW )=43.988 E(ELEC)=88.120 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=1.911 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 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: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 velocity [A/ps] : -0.00718 0.00526 -0.00152 ang. mom. [amu A/ps] : 77727.26148 -27888.69314 -35539.79827 kin. ener. [Kcal/mol] : 0.02422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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)=-16650.562 E(kin)=367.049 temperature=24.771 | | Etotal =-17017.612 grad(E)=11.514 E(BOND)=763.413 E(ANGL)=401.415 | | E(DIHE)=2243.899 E(IMPR)=109.248 E(VDW )=1483.103 E(ELEC)=-22052.216 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=26.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17049.319 E(kin)=382.426 temperature=25.809 | | Etotal =-17431.745 grad(E)=8.105 E(BOND)=659.404 E(ANGL)=304.822 | | E(DIHE)=2241.682 E(IMPR)=90.295 E(VDW )=1548.668 E(ELEC)=-22311.697 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=27.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16906.226 E(kin)=419.111 temperature=28.285 | | Etotal =-17325.337 grad(E)=8.692 E(BOND)=679.550 E(ANGL)=327.693 | | E(DIHE)=2241.036 E(IMPR)=93.751 E(VDW )=1498.567 E(ELEC)=-22200.003 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=27.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.657 E(kin)=29.072 temperature=1.962 | | Etotal =98.105 grad(E)=0.752 E(BOND)=15.784 E(ANGL)=21.293 | | E(DIHE)=1.758 E(IMPR)=3.279 E(VDW )=23.936 E(ELEC)=84.057 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=1.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17107.460 E(kin)=372.062 temperature=25.110 | | Etotal =-17479.522 grad(E)=7.605 E(BOND)=662.713 E(ANGL)=292.989 | | E(DIHE)=2238.360 E(IMPR)=89.365 E(VDW )=1626.544 E(ELEC)=-22419.649 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=24.038 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17081.744 E(kin)=377.176 temperature=25.455 | | Etotal =-17458.920 grad(E)=7.835 E(BOND)=665.474 E(ANGL)=301.271 | | E(DIHE)=2240.711 E(IMPR)=87.557 E(VDW )=1597.296 E(ELEC)=-22382.723 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=25.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.818 E(kin)=8.289 temperature=0.559 | | Etotal =16.788 grad(E)=0.272 E(BOND)=6.931 E(ANGL)=6.606 | | E(DIHE)=1.184 E(IMPR)=1.592 E(VDW )=21.025 E(ELEC)=31.331 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=1.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16993.985 E(kin)=398.144 temperature=26.870 | | Etotal =-17392.128 grad(E)=8.263 E(BOND)=672.512 E(ANGL)=314.482 | | E(DIHE)=2240.873 E(IMPR)=90.654 E(VDW )=1547.932 E(ELEC)=-22291.363 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=26.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.906 E(kin)=29.943 temperature=2.021 | | Etotal =97.028 grad(E)=0.710 E(BOND)=14.075 E(ANGL)=20.568 | | E(DIHE)=1.508 E(IMPR)=4.029 E(VDW )=54.262 E(ELEC)=111.222 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=1.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17102.483 E(kin)=379.883 temperature=25.637 | | Etotal =-17482.366 grad(E)=7.521 E(BOND)=659.578 E(ANGL)=296.156 | | E(DIHE)=2240.799 E(IMPR)=90.233 E(VDW )=1607.453 E(ELEC)=-22407.197 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=25.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17105.361 E(kin)=369.976 temperature=24.969 | | Etotal =-17475.337 grad(E)=7.725 E(BOND)=664.917 E(ANGL)=300.564 | | E(DIHE)=2241.258 E(IMPR)=84.739 E(VDW )=1630.557 E(ELEC)=-22428.551 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=25.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.703 E(kin)=5.359 temperature=0.362 | | Etotal =5.853 grad(E)=0.149 E(BOND)=5.776 E(ANGL)=3.805 | | E(DIHE)=1.425 E(IMPR)=2.144 E(VDW )=8.005 E(ELEC)=8.970 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=1.465 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17031.110 E(kin)=388.754 temperature=26.236 | | Etotal =-17419.865 grad(E)=8.084 E(BOND)=669.980 E(ANGL)=309.843 | | E(DIHE)=2241.002 E(IMPR)=88.682 E(VDW )=1575.474 E(ELEC)=-22337.092 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=26.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.268 E(kin)=27.993 temperature=1.889 | | Etotal =88.466 grad(E)=0.638 E(BOND)=12.491 E(ANGL)=18.163 | | E(DIHE)=1.492 E(IMPR)=4.487 E(VDW )=59.172 E(ELEC)=111.607 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=1.754 | | 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 661946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17083.177 E(kin)=363.663 temperature=24.543 | | Etotal =-17446.840 grad(E)=7.948 E(BOND)=662.081 E(ANGL)=313.543 | | E(DIHE)=2239.499 E(IMPR)=88.731 E(VDW )=1589.813 E(ELEC)=-22371.686 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=25.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17094.620 E(kin)=367.887 temperature=24.828 | | Etotal =-17462.507 grad(E)=7.785 E(BOND)=662.308 E(ANGL)=306.251 | | E(DIHE)=2238.796 E(IMPR)=86.826 E(VDW )=1593.177 E(ELEC)=-22380.620 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=25.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.412 E(kin)=3.370 temperature=0.227 | | Etotal =7.685 grad(E)=0.080 E(BOND)=5.417 E(ANGL)=5.469 | | E(DIHE)=1.795 E(IMPR)=1.650 E(VDW )=7.539 E(ELEC)=13.712 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=0.711 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17046.988 E(kin)=383.537 temperature=25.884 | | Etotal =-17430.525 grad(E)=8.009 E(BOND)=668.062 E(ANGL)=308.945 | | E(DIHE)=2240.450 E(IMPR)=88.218 E(VDW )=1579.900 E(ELEC)=-22347.974 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=25.972 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.925 E(kin)=25.927 temperature=1.750 | | Etotal =78.901 grad(E)=0.569 E(BOND)=11.636 E(ANGL)=16.041 | | E(DIHE)=1.840 E(IMPR)=4.053 E(VDW )=51.952 E(ELEC)=98.713 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=1.637 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.73468 1.58939 -24.15479 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= 14913 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17446.840 grad(E)=7.948 E(BOND)=662.081 E(ANGL)=313.543 | | E(DIHE)=2239.499 E(IMPR)=88.731 E(VDW )=1589.813 E(ELEC)=-22371.686 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=25.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17454.645 grad(E)=7.663 E(BOND)=658.389 E(ANGL)=310.091 | | E(DIHE)=2239.486 E(IMPR)=88.035 E(VDW )=1589.736 E(ELEC)=-22371.515 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=25.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17512.007 grad(E)=5.353 E(BOND)=629.992 E(ANGL)=284.951 | | E(DIHE)=2239.419 E(IMPR)=83.691 E(VDW )=1589.130 E(ELEC)=-22369.970 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=25.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17557.169 grad(E)=4.644 E(BOND)=599.455 E(ANGL)=266.702 | | E(DIHE)=2239.541 E(IMPR)=85.295 E(VDW )=1588.423 E(ELEC)=-22366.927 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=25.422 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17571.942 grad(E)=7.105 E(BOND)=581.582 E(ANGL)=260.669 | | E(DIHE)=2239.945 E(IMPR)=97.162 E(VDW )=1586.727 E(ELEC)=-22368.116 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=25.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17580.597 grad(E)=4.057 E(BOND)=586.044 E(ANGL)=262.251 | | E(DIHE)=2239.756 E(IMPR)=81.531 E(VDW )=1587.318 E(ELEC)=-22367.668 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=25.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17605.901 grad(E)=2.331 E(BOND)=576.963 E(ANGL)=255.589 | | E(DIHE)=2239.802 E(IMPR)=76.910 E(VDW )=1585.458 E(ELEC)=-22370.642 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=24.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17611.178 grad(E)=2.754 E(BOND)=576.489 E(ANGL)=253.408 | | E(DIHE)=2239.889 E(IMPR)=77.571 E(VDW )=1584.267 E(ELEC)=-22372.753 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=24.763 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17618.690 grad(E)=4.047 E(BOND)=576.168 E(ANGL)=249.882 | | E(DIHE)=2239.689 E(IMPR)=80.653 E(VDW )=1582.194 E(ELEC)=-22376.958 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=24.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17620.787 grad(E)=2.615 E(BOND)=575.685 E(ANGL)=250.628 | | E(DIHE)=2239.725 E(IMPR)=76.203 E(VDW )=1582.830 E(ELEC)=-22375.620 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=24.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17632.696 grad(E)=2.066 E(BOND)=574.206 E(ANGL)=247.203 | | E(DIHE)=2239.726 E(IMPR)=74.631 E(VDW )=1580.905 E(ELEC)=-22378.983 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=24.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17634.643 grad(E)=2.908 E(BOND)=574.771 E(ANGL)=246.012 | | E(DIHE)=2239.762 E(IMPR)=76.434 E(VDW )=1579.815 E(ELEC)=-22380.998 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=24.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17646.851 grad(E)=3.034 E(BOND)=575.681 E(ANGL)=242.305 | | E(DIHE)=2240.156 E(IMPR)=75.902 E(VDW )=1576.606 E(ELEC)=-22387.113 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=24.338 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17647.027 grad(E)=2.693 E(BOND)=575.291 E(ANGL)=242.510 | | E(DIHE)=2240.102 E(IMPR)=75.008 E(VDW )=1576.924 E(ELEC)=-22386.463 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=24.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17658.051 grad(E)=2.170 E(BOND)=575.495 E(ANGL)=239.944 | | E(DIHE)=2240.523 E(IMPR)=73.806 E(VDW )=1574.557 E(ELEC)=-22392.133 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=24.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17658.067 grad(E)=2.253 E(BOND)=575.599 E(ANGL)=239.902 | | E(DIHE)=2240.543 E(IMPR)=74.007 E(VDW )=1574.472 E(ELEC)=-22392.356 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=24.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17669.415 grad(E)=1.655 E(BOND)=575.767 E(ANGL)=238.168 | | E(DIHE)=2240.181 E(IMPR)=72.310 E(VDW )=1572.843 E(ELEC)=-22398.389 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=24.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17672.612 grad(E)=2.399 E(BOND)=578.197 E(ANGL)=237.848 | | E(DIHE)=2239.966 E(IMPR)=73.744 E(VDW )=1571.620 E(ELEC)=-22403.683 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=24.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17687.245 grad(E)=2.574 E(BOND)=579.504 E(ANGL)=237.421 | | E(DIHE)=2239.462 E(IMPR)=74.964 E(VDW )=1569.626 E(ELEC)=-22417.721 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=24.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17687.246 grad(E)=2.589 E(BOND)=579.535 E(ANGL)=237.438 | | E(DIHE)=2239.460 E(IMPR)=75.010 E(VDW )=1569.618 E(ELEC)=-22417.803 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=24.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17691.641 grad(E)=4.488 E(BOND)=581.668 E(ANGL)=238.392 | | E(DIHE)=2239.392 E(IMPR)=81.762 E(VDW )=1568.417 E(ELEC)=-22430.770 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=24.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17695.856 grad(E)=2.416 E(BOND)=579.655 E(ANGL)=237.456 | | E(DIHE)=2239.396 E(IMPR)=74.854 E(VDW )=1568.756 E(ELEC)=-22425.449 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=24.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17704.709 grad(E)=1.556 E(BOND)=579.098 E(ANGL)=236.527 | | E(DIHE)=2239.099 E(IMPR)=73.440 E(VDW )=1568.575 E(ELEC)=-22430.934 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=24.295 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17705.010 grad(E)=1.823 E(BOND)=579.481 E(ANGL)=236.561 | | E(DIHE)=2239.044 E(IMPR)=73.962 E(VDW )=1568.587 E(ELEC)=-22432.144 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=24.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17709.673 grad(E)=2.005 E(BOND)=578.819 E(ANGL)=235.927 | | E(DIHE)=2238.853 E(IMPR)=73.806 E(VDW )=1568.629 E(ELEC)=-22435.189 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=24.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17709.726 grad(E)=1.805 E(BOND)=578.791 E(ANGL)=235.933 | | E(DIHE)=2238.869 E(IMPR)=73.484 E(VDW )=1568.616 E(ELEC)=-22434.900 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=24.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17715.257 grad(E)=1.523 E(BOND)=577.604 E(ANGL)=235.513 | | E(DIHE)=2238.747 E(IMPR)=72.430 E(VDW )=1568.747 E(ELEC)=-22437.782 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=24.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17715.480 grad(E)=1.844 E(BOND)=577.561 E(ANGL)=235.557 | | E(DIHE)=2238.724 E(IMPR)=72.865 E(VDW )=1568.807 E(ELEC)=-22438.487 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=24.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17722.264 grad(E)=1.773 E(BOND)=576.244 E(ANGL)=235.716 | | E(DIHE)=2238.434 E(IMPR)=72.115 E(VDW )=1569.205 E(ELEC)=-22443.606 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=24.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17722.489 grad(E)=2.123 E(BOND)=576.230 E(ANGL)=235.943 | | E(DIHE)=2238.379 E(IMPR)=72.683 E(VDW )=1569.332 E(ELEC)=-22444.720 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=24.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17729.045 grad(E)=1.789 E(BOND)=575.910 E(ANGL)=236.974 | | E(DIHE)=2238.444 E(IMPR)=71.692 E(VDW )=1570.028 E(ELEC)=-22451.921 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=24.435 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17729.072 grad(E)=1.676 E(BOND)=575.839 E(ANGL)=236.854 | | E(DIHE)=2238.438 E(IMPR)=71.493 E(VDW )=1569.972 E(ELEC)=-22451.484 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=24.430 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17734.400 grad(E)=1.044 E(BOND)=575.199 E(ANGL)=236.346 | | E(DIHE)=2238.314 E(IMPR)=70.822 E(VDW )=1570.502 E(ELEC)=-22455.325 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=24.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17734.922 grad(E)=1.307 E(BOND)=575.512 E(ANGL)=236.451 | | E(DIHE)=2238.284 E(IMPR)=71.284 E(VDW )=1570.779 E(ELEC)=-22456.959 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=24.448 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17738.954 grad(E)=1.383 E(BOND)=574.707 E(ANGL)=234.982 | | E(DIHE)=2238.185 E(IMPR)=71.648 E(VDW )=1571.089 E(ELEC)=-22459.211 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=24.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17739.027 grad(E)=1.583 E(BOND)=574.718 E(ANGL)=234.838 | | E(DIHE)=2238.174 E(IMPR)=72.012 E(VDW )=1571.150 E(ELEC)=-22459.556 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=24.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17742.319 grad(E)=2.067 E(BOND)=574.533 E(ANGL)=233.426 | | E(DIHE)=2238.108 E(IMPR)=73.343 E(VDW )=1571.559 E(ELEC)=-22462.868 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=24.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17742.454 grad(E)=1.704 E(BOND)=574.461 E(ANGL)=233.593 | | E(DIHE)=2238.115 E(IMPR)=72.634 E(VDW )=1571.477 E(ELEC)=-22462.321 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=24.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17747.420 grad(E)=1.162 E(BOND)=574.772 E(ANGL)=232.763 | | E(DIHE)=2238.053 E(IMPR)=71.965 E(VDW )=1571.795 E(ELEC)=-22466.310 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=24.466 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17748.679 grad(E)=1.587 E(BOND)=575.798 E(ANGL)=232.633 | | E(DIHE)=2238.030 E(IMPR)=72.721 E(VDW )=1572.166 E(ELEC)=-22469.557 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=24.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17752.340 grad(E)=2.207 E(BOND)=577.415 E(ANGL)=232.628 | | E(DIHE)=2238.446 E(IMPR)=73.837 E(VDW )=1573.112 E(ELEC)=-22477.273 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=24.574 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17752.762 grad(E)=1.626 E(BOND)=576.803 E(ANGL)=232.479 | | E(DIHE)=2238.337 E(IMPR)=72.680 E(VDW )=1572.845 E(ELEC)=-22475.402 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=24.553 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17757.492 grad(E)=1.150 E(BOND)=577.518 E(ANGL)=232.497 | | E(DIHE)=2238.752 E(IMPR)=71.753 E(VDW )=1573.783 E(ELEC)=-22481.296 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=24.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17757.613 grad(E)=1.332 E(BOND)=577.877 E(ANGL)=232.636 | | E(DIHE)=2238.835 E(IMPR)=71.946 E(VDW )=1573.987 E(ELEC)=-22482.402 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=24.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17761.011 grad(E)=1.444 E(BOND)=577.080 E(ANGL)=232.151 | | E(DIHE)=2238.740 E(IMPR)=71.969 E(VDW )=1575.053 E(ELEC)=-22485.515 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=24.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17761.018 grad(E)=1.507 E(BOND)=577.078 E(ANGL)=232.148 | | E(DIHE)=2238.737 E(IMPR)=72.057 E(VDW )=1575.104 E(ELEC)=-22485.653 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=24.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17764.305 grad(E)=1.327 E(BOND)=576.531 E(ANGL)=231.411 | | E(DIHE)=2238.831 E(IMPR)=71.381 E(VDW )=1576.632 E(ELEC)=-22488.545 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=24.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17764.309 grad(E)=1.282 E(BOND)=576.523 E(ANGL)=231.420 | | E(DIHE)=2238.828 E(IMPR)=71.337 E(VDW )=1576.578 E(ELEC)=-22488.449 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=24.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17767.418 grad(E)=0.932 E(BOND)=576.559 E(ANGL)=230.981 | | E(DIHE)=2238.959 E(IMPR)=70.971 E(VDW )=1577.666 E(ELEC)=-22491.871 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=24.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17767.738 grad(E)=1.217 E(BOND)=576.843 E(ANGL)=230.956 | | E(DIHE)=2239.035 E(IMPR)=71.359 E(VDW )=1578.176 E(ELEC)=-22493.372 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=24.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17770.037 grad(E)=1.817 E(BOND)=577.602 E(ANGL)=231.339 | | E(DIHE)=2239.066 E(IMPR)=72.050 E(VDW )=1579.729 E(ELEC)=-22499.022 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=24.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17770.199 grad(E)=1.425 E(BOND)=577.327 E(ANGL)=231.178 | | E(DIHE)=2239.056 E(IMPR)=71.505 E(VDW )=1579.397 E(ELEC)=-22497.871 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=24.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17772.988 grad(E)=1.056 E(BOND)=577.523 E(ANGL)=231.420 | | E(DIHE)=2238.995 E(IMPR)=71.014 E(VDW )=1580.726 E(ELEC)=-22501.860 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=24.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17773.038 grad(E)=1.198 E(BOND)=577.631 E(ANGL)=231.508 | | E(DIHE)=2238.990 E(IMPR)=71.169 E(VDW )=1580.940 E(ELEC)=-22502.471 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=24.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17775.938 grad(E)=0.841 E(BOND)=576.495 E(ANGL)=230.989 | | E(DIHE)=2238.794 E(IMPR)=70.734 E(VDW )=1582.212 E(ELEC)=-22504.314 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=24.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17776.650 grad(E)=1.171 E(BOND)=576.108 E(ANGL)=230.906 | | E(DIHE)=2238.657 E(IMPR)=71.036 E(VDW )=1583.287 E(ELEC)=-22505.782 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=24.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17777.685 grad(E)=2.041 E(BOND)=575.542 E(ANGL)=229.937 | | E(DIHE)=2238.584 E(IMPR)=72.531 E(VDW )=1585.621 E(ELEC)=-22508.913 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=24.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17778.676 grad(E)=1.101 E(BOND)=575.511 E(ANGL)=230.155 | | E(DIHE)=2238.606 E(IMPR)=70.994 E(VDW )=1584.630 E(ELEC)=-22507.627 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=24.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17780.771 grad(E)=0.818 E(BOND)=575.467 E(ANGL)=229.252 | | E(DIHE)=2238.677 E(IMPR)=70.815 E(VDW )=1585.897 E(ELEC)=-22509.931 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=24.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17780.831 grad(E)=0.957 E(BOND)=575.566 E(ANGL)=229.132 | | E(DIHE)=2238.695 E(IMPR)=70.953 E(VDW )=1586.158 E(ELEC)=-22510.390 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=24.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17782.558 grad(E)=0.981 E(BOND)=576.348 E(ANGL)=229.045 | | E(DIHE)=2238.833 E(IMPR)=70.840 E(VDW )=1587.228 E(ELEC)=-22514.034 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=24.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17782.565 grad(E)=1.046 E(BOND)=576.423 E(ANGL)=229.054 | | E(DIHE)=2238.844 E(IMPR)=70.902 E(VDW )=1587.304 E(ELEC)=-22514.284 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=24.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17784.566 grad(E)=0.903 E(BOND)=577.279 E(ANGL)=229.303 | | E(DIHE)=2238.886 E(IMPR)=70.460 E(VDW )=1588.493 E(ELEC)=-22518.296 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=24.327 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17784.615 grad(E)=1.051 E(BOND)=577.508 E(ANGL)=229.398 | | E(DIHE)=2238.897 E(IMPR)=70.557 E(VDW )=1588.718 E(ELEC)=-22519.026 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=24.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17786.948 grad(E)=0.972 E(BOND)=577.827 E(ANGL)=229.181 | | E(DIHE)=2238.676 E(IMPR)=70.367 E(VDW )=1590.158 E(ELEC)=-22522.458 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=24.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17786.994 grad(E)=1.115 E(BOND)=577.955 E(ANGL)=229.201 | | E(DIHE)=2238.646 E(IMPR)=70.513 E(VDW )=1590.400 E(ELEC)=-22523.008 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=24.412 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17788.111 grad(E)=1.739 E(BOND)=578.279 E(ANGL)=228.444 | | E(DIHE)=2238.569 E(IMPR)=71.589 E(VDW )=1591.899 E(ELEC)=-22526.200 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=24.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17788.548 grad(E)=1.069 E(BOND)=578.032 E(ANGL)=228.612 | | E(DIHE)=2238.592 E(IMPR)=70.647 E(VDW )=1591.361 E(ELEC)=-22525.095 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=24.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17790.322 grad(E)=0.689 E(BOND)=578.116 E(ANGL)=227.885 | | E(DIHE)=2238.708 E(IMPR)=70.401 E(VDW )=1592.243 E(ELEC)=-22527.024 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=24.435 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17790.430 grad(E)=0.842 E(BOND)=578.262 E(ANGL)=227.730 | | E(DIHE)=2238.751 E(IMPR)=70.557 E(VDW )=1592.534 E(ELEC)=-22527.632 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=24.435 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17792.123 grad(E)=0.640 E(BOND)=578.492 E(ANGL)=227.677 | | E(DIHE)=2238.791 E(IMPR)=70.431 E(VDW )=1593.360 E(ELEC)=-22530.225 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=24.424 | | 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17792.554 grad(E)=0.937 E(BOND)=579.015 E(ANGL)=227.821 | | E(DIHE)=2238.834 E(IMPR)=70.703 E(VDW )=1594.071 E(ELEC)=-22532.349 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=24.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17793.447 grad(E)=1.651 E(BOND)=579.498 E(ANGL)=228.435 | | E(DIHE)=2238.592 E(IMPR)=71.789 E(VDW )=1595.906 E(ELEC)=-22536.999 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=24.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17793.899 grad(E)=0.987 E(BOND)=579.197 E(ANGL)=228.132 | | E(DIHE)=2238.676 E(IMPR)=70.845 E(VDW )=1595.215 E(ELEC)=-22535.295 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=24.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17795.546 grad(E)=0.690 E(BOND)=578.836 E(ANGL)=228.325 | | E(DIHE)=2238.359 E(IMPR)=70.556 E(VDW )=1596.555 E(ELEC)=-22537.608 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=24.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17795.634 grad(E)=0.844 E(BOND)=578.838 E(ANGL)=228.449 | | E(DIHE)=2238.272 E(IMPR)=70.665 E(VDW )=1596.957 E(ELEC)=-22538.279 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=24.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17797.115 grad(E)=0.786 E(BOND)=578.036 E(ANGL)=228.105 | | E(DIHE)=2238.190 E(IMPR)=70.316 E(VDW )=1598.403 E(ELEC)=-22539.838 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=24.537 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17797.159 grad(E)=0.930 E(BOND)=577.931 E(ANGL)=228.074 | | E(DIHE)=2238.176 E(IMPR)=70.389 E(VDW )=1598.704 E(ELEC)=-22540.155 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=24.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17798.503 grad(E)=0.939 E(BOND)=577.421 E(ANGL)=227.919 | | E(DIHE)=2238.243 E(IMPR)=70.162 E(VDW )=1600.573 E(ELEC)=-22542.598 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=24.573 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17798.522 grad(E)=0.834 E(BOND)=577.440 E(ANGL)=227.914 | | E(DIHE)=2238.235 E(IMPR)=70.089 E(VDW )=1600.370 E(ELEC)=-22542.340 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=24.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17799.824 grad(E)=0.709 E(BOND)=577.542 E(ANGL)=228.103 | | E(DIHE)=2238.060 E(IMPR)=70.081 E(VDW )=1601.874 E(ELEC)=-22545.017 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=24.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17799.872 grad(E)=0.852 E(BOND)=577.629 E(ANGL)=228.190 | | E(DIHE)=2238.023 E(IMPR)=70.214 E(VDW )=1602.232 E(ELEC)=-22545.642 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=24.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17800.682 grad(E)=1.257 E(BOND)=578.202 E(ANGL)=228.371 | | E(DIHE)=2237.876 E(IMPR)=70.558 E(VDW )=1604.468 E(ELEC)=-22549.537 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=24.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17800.836 grad(E)=0.865 E(BOND)=577.979 E(ANGL)=228.277 | | E(DIHE)=2237.916 E(IMPR)=70.188 E(VDW )=1603.822 E(ELEC)=-22548.426 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=24.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17802.071 grad(E)=0.584 E(BOND)=578.329 E(ANGL)=228.100 | | E(DIHE)=2237.928 E(IMPR)=69.870 E(VDW )=1605.493 E(ELEC)=-22551.289 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=24.566 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17802.177 grad(E)=0.739 E(BOND)=578.566 E(ANGL)=228.094 | | E(DIHE)=2237.937 E(IMPR)=69.936 E(VDW )=1606.154 E(ELEC)=-22552.403 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=24.571 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17803.533 grad(E)=0.556 E(BOND)=578.671 E(ANGL)=227.640 | | E(DIHE)=2237.880 E(IMPR)=69.675 E(VDW )=1607.864 E(ELEC)=-22554.837 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=24.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-17803.768 grad(E)=0.776 E(BOND)=578.922 E(ANGL)=227.488 | | E(DIHE)=2237.853 E(IMPR)=69.767 E(VDW )=1608.952 E(ELEC)=-22556.354 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=24.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-17804.585 grad(E)=1.357 E(BOND)=579.441 E(ANGL)=227.339 | | E(DIHE)=2237.937 E(IMPR)=70.000 E(VDW )=1611.960 E(ELEC)=-22560.653 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=24.602 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17804.838 grad(E)=0.877 E(BOND)=579.167 E(ANGL)=227.325 | | E(DIHE)=2237.906 E(IMPR)=69.597 E(VDW )=1610.964 E(ELEC)=-22559.249 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=24.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17805.963 grad(E)=0.685 E(BOND)=579.651 E(ANGL)=227.543 | | E(DIHE)=2237.977 E(IMPR)=69.186 E(VDW )=1613.011 E(ELEC)=-22562.725 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=24.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17805.966 grad(E)=0.720 E(BOND)=579.690 E(ANGL)=227.564 | | E(DIHE)=2237.981 E(IMPR)=69.197 E(VDW )=1613.121 E(ELEC)=-22562.909 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=24.610 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17806.964 grad(E)=0.601 E(BOND)=579.909 E(ANGL)=227.505 | | E(DIHE)=2238.115 E(IMPR)=68.968 E(VDW )=1614.613 E(ELEC)=-22565.608 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=24.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17807.071 grad(E)=0.810 E(BOND)=580.094 E(ANGL)=227.534 | | E(DIHE)=2238.180 E(IMPR)=69.044 E(VDW )=1615.296 E(ELEC)=-22566.829 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=24.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17807.972 grad(E)=0.908 E(BOND)=580.328 E(ANGL)=227.373 | | E(DIHE)=2238.361 E(IMPR)=68.978 E(VDW )=1617.381 E(ELEC)=-22570.094 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=24.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17808.004 grad(E)=0.756 E(BOND)=580.256 E(ANGL)=227.379 | | E(DIHE)=2238.332 E(IMPR)=68.878 E(VDW )=1617.053 E(ELEC)=-22569.586 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=24.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17808.981 grad(E)=0.661 E(BOND)=580.002 E(ANGL)=227.143 | | E(DIHE)=2238.321 E(IMPR)=68.927 E(VDW )=1618.489 E(ELEC)=-22571.367 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=24.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17809.024 grad(E)=0.808 E(BOND)=579.986 E(ANGL)=227.113 | | E(DIHE)=2238.320 E(IMPR)=69.055 E(VDW )=1618.863 E(ELEC)=-22571.823 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=24.586 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17810.011 grad(E)=0.786 E(BOND)=579.663 E(ANGL)=226.879 | | E(DIHE)=2238.286 E(IMPR)=69.154 E(VDW )=1620.700 E(ELEC)=-22574.021 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=24.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17810.012 grad(E)=0.761 E(BOND)=579.667 E(ANGL)=226.882 | | E(DIHE)=2238.287 E(IMPR)=69.131 E(VDW )=1620.642 E(ELEC)=-22573.952 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=24.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17811.164 grad(E)=0.530 E(BOND)=579.429 E(ANGL)=226.736 | | E(DIHE)=2238.331 E(IMPR)=68.866 E(VDW )=1622.306 E(ELEC)=-22576.297 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=24.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17811.290 grad(E)=0.689 E(BOND)=579.434 E(ANGL)=226.742 | | E(DIHE)=2238.358 E(IMPR)=68.927 E(VDW )=1623.078 E(ELEC)=-22577.364 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=24.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17812.481 grad(E)=0.608 E(BOND)=579.594 E(ANGL)=227.077 | | E(DIHE)=2238.281 E(IMPR)=68.847 E(VDW )=1625.221 E(ELEC)=-22581.133 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=24.488 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17812.504 grad(E)=0.696 E(BOND)=579.668 E(ANGL)=227.162 | | E(DIHE)=2238.271 E(IMPR)=68.909 E(VDW )=1625.566 E(ELEC)=-22581.731 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=24.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17813.127 grad(E)=1.152 E(BOND)=579.850 E(ANGL)=227.597 | | E(DIHE)=2238.160 E(IMPR)=69.226 E(VDW )=1628.054 E(ELEC)=-22585.380 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17813.320 grad(E)=0.740 E(BOND)=579.714 E(ANGL)=227.405 | | E(DIHE)=2238.194 E(IMPR)=68.871 E(VDW )=1627.232 E(ELEC)=-22584.187 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=24.450 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17814.171 grad(E)=0.623 E(BOND)=579.675 E(ANGL)=227.404 | | E(DIHE)=2238.113 E(IMPR)=68.793 E(VDW )=1628.836 E(ELEC)=-22586.251 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=24.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17814.173 grad(E)=0.650 E(BOND)=579.681 E(ANGL)=227.410 | | E(DIHE)=2238.110 E(IMPR)=68.810 E(VDW )=1628.907 E(ELEC)=-22586.340 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=24.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17814.961 grad(E)=0.622 E(BOND)=579.607 E(ANGL)=226.928 | | E(DIHE)=2238.103 E(IMPR)=68.846 E(VDW )=1630.196 E(ELEC)=-22587.940 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=24.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17814.993 grad(E)=0.759 E(BOND)=579.626 E(ANGL)=226.832 | | E(DIHE)=2238.102 E(IMPR)=68.948 E(VDW )=1630.518 E(ELEC)=-22588.334 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=24.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17815.829 grad(E)=0.678 E(BOND)=579.926 E(ANGL)=226.427 | | E(DIHE)=2238.093 E(IMPR)=68.800 E(VDW )=1632.252 E(ELEC)=-22590.763 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=24.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17815.829 grad(E)=0.691 E(BOND)=579.935 E(ANGL)=226.421 | | E(DIHE)=2238.093 E(IMPR)=68.807 E(VDW )=1632.284 E(ELEC)=-22590.807 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=24.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17816.700 grad(E)=0.563 E(BOND)=580.422 E(ANGL)=226.545 | | E(DIHE)=2237.992 E(IMPR)=68.757 E(VDW )=1633.778 E(ELEC)=-22593.584 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=24.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17816.764 grad(E)=0.721 E(BOND)=580.658 E(ANGL)=226.631 | | E(DIHE)=2237.959 E(IMPR)=68.862 E(VDW )=1634.315 E(ELEC)=-22594.568 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=24.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17817.506 grad(E)=0.842 E(BOND)=581.293 E(ANGL)=226.809 | | E(DIHE)=2237.871 E(IMPR)=69.008 E(VDW )=1636.357 E(ELEC)=-22598.199 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=24.379 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17817.539 grad(E)=0.686 E(BOND)=581.155 E(ANGL)=226.756 | | E(DIHE)=2237.885 E(IMPR)=68.881 E(VDW )=1636.005 E(ELEC)=-22597.579 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=24.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17818.466 grad(E)=0.463 E(BOND)=581.259 E(ANGL)=226.613 | | E(DIHE)=2237.901 E(IMPR)=68.635 E(VDW )=1637.406 E(ELEC)=-22599.708 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=24.362 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17818.584 grad(E)=0.601 E(BOND)=581.424 E(ANGL)=226.609 | | E(DIHE)=2237.914 E(IMPR)=68.651 E(VDW )=1638.123 E(ELEC)=-22600.780 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=24.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17819.473 grad(E)=0.641 E(BOND)=581.033 E(ANGL)=226.105 | | E(DIHE)=2237.994 E(IMPR)=68.572 E(VDW )=1639.629 E(ELEC)=-22602.315 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=24.338 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17819.484 grad(E)=0.714 E(BOND)=581.013 E(ANGL)=226.062 | | E(DIHE)=2238.005 E(IMPR)=68.610 E(VDW )=1639.809 E(ELEC)=-22602.495 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=24.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17820.057 grad(E)=0.910 E(BOND)=580.869 E(ANGL)=225.855 | | E(DIHE)=2238.044 E(IMPR)=68.704 E(VDW )=1641.537 E(ELEC)=-22604.527 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=24.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17820.144 grad(E)=0.640 E(BOND)=580.863 E(ANGL)=225.884 | | E(DIHE)=2238.032 E(IMPR)=68.520 E(VDW )=1641.074 E(ELEC)=-22603.989 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=24.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17820.915 grad(E)=0.456 E(BOND)=580.957 E(ANGL)=225.955 | | E(DIHE)=2238.046 E(IMPR)=68.380 E(VDW )=1642.076 E(ELEC)=-22605.765 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=24.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-17821.135 grad(E)=0.640 E(BOND)=581.188 E(ANGL)=226.115 | | E(DIHE)=2238.065 E(IMPR)=68.450 E(VDW )=1642.979 E(ELEC)=-22607.341 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=24.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17821.878 grad(E)=0.940 E(BOND)=581.316 E(ANGL)=226.104 | | E(DIHE)=2238.090 E(IMPR)=68.662 E(VDW )=1644.813 E(ELEC)=-22610.378 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=24.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17821.927 grad(E)=0.741 E(BOND)=581.248 E(ANGL)=226.078 | | E(DIHE)=2238.083 E(IMPR)=68.503 E(VDW )=1644.442 E(ELEC)=-22609.772 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=24.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17822.622 grad(E)=0.704 E(BOND)=581.143 E(ANGL)=225.972 | | E(DIHE)=2238.018 E(IMPR)=68.628 E(VDW )=1645.849 E(ELEC)=-22611.791 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=24.307 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17822.633 grad(E)=0.623 E(BOND)=581.136 E(ANGL)=225.972 | | E(DIHE)=2238.024 E(IMPR)=68.562 E(VDW )=1645.694 E(ELEC)=-22611.571 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=24.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17823.267 grad(E)=0.501 E(BOND)=580.807 E(ANGL)=225.831 | | E(DIHE)=2237.962 E(IMPR)=68.591 E(VDW )=1646.545 E(ELEC)=-22612.487 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=24.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17823.316 grad(E)=0.645 E(BOND)=580.724 E(ANGL)=225.808 | | E(DIHE)=2237.941 E(IMPR)=68.706 E(VDW )=1646.862 E(ELEC)=-22612.823 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=24.318 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17823.983 grad(E)=0.607 E(BOND)=580.536 E(ANGL)=225.725 | | E(DIHE)=2237.930 E(IMPR)=68.663 E(VDW )=1647.968 E(ELEC)=-22614.208 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=24.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17823.983 grad(E)=0.593 E(BOND)=580.537 E(ANGL)=225.725 | | E(DIHE)=2237.930 E(IMPR)=68.654 E(VDW )=1647.942 E(ELEC)=-22614.176 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=24.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17824.760 grad(E)=0.406 E(BOND)=580.897 E(ANGL)=225.688 | | E(DIHE)=2237.907 E(IMPR)=68.480 E(VDW )=1648.857 E(ELEC)=-22616.010 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=24.301 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17824.907 grad(E)=0.543 E(BOND)=581.255 E(ANGL)=225.742 | | E(DIHE)=2237.897 E(IMPR)=68.501 E(VDW )=1649.469 E(ELEC)=-22617.216 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=24.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-17825.772 grad(E)=0.597 E(BOND)=582.093 E(ANGL)=225.712 | | E(DIHE)=2237.873 E(IMPR)=68.542 E(VDW )=1650.556 E(ELEC)=-22619.861 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=24.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17825.783 grad(E)=0.667 E(BOND)=582.228 E(ANGL)=225.728 | | E(DIHE)=2237.871 E(IMPR)=68.587 E(VDW )=1650.693 E(ELEC)=-22620.186 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=24.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17826.099 grad(E)=1.093 E(BOND)=582.706 E(ANGL)=225.527 | | E(DIHE)=2237.840 E(IMPR)=68.922 E(VDW )=1651.921 E(ELEC)=-22622.278 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=24.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17826.318 grad(E)=0.616 E(BOND)=582.468 E(ANGL)=225.574 | | E(DIHE)=2237.850 E(IMPR)=68.545 E(VDW )=1651.438 E(ELEC)=-22621.466 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=24.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17826.954 grad(E)=0.441 E(BOND)=582.158 E(ANGL)=225.299 | | E(DIHE)=2237.906 E(IMPR)=68.383 E(VDW )=1652.069 E(ELEC)=-22622.119 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=24.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17827.071 grad(E)=0.605 E(BOND)=582.045 E(ANGL)=225.175 | | E(DIHE)=2237.944 E(IMPR)=68.414 E(VDW )=1652.487 E(ELEC)=-22622.541 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=24.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17827.553 grad(E)=0.840 E(BOND)=581.776 E(ANGL)=225.353 | | E(DIHE)=2238.005 E(IMPR)=68.410 E(VDW )=1653.547 E(ELEC)=-22624.150 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=24.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17827.613 grad(E)=0.615 E(BOND)=581.813 E(ANGL)=225.288 | | E(DIHE)=2237.989 E(IMPR)=68.289 E(VDW )=1653.280 E(ELEC)=-22623.751 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=24.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17828.256 grad(E)=0.486 E(BOND)=581.829 E(ANGL)=225.644 | | E(DIHE)=2237.921 E(IMPR)=68.223 E(VDW )=1654.173 E(ELEC)=-22625.488 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=24.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17828.280 grad(E)=0.582 E(BOND)=581.865 E(ANGL)=225.749 | | E(DIHE)=2237.906 E(IMPR)=68.273 E(VDW )=1654.384 E(ELEC)=-22625.894 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=24.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17828.824 grad(E)=0.637 E(BOND)=582.109 E(ANGL)=225.994 | | E(DIHE)=2237.808 E(IMPR)=68.396 E(VDW )=1655.420 E(ELEC)=-22627.881 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=24.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17828.828 grad(E)=0.586 E(BOND)=582.081 E(ANGL)=225.969 | | E(DIHE)=2237.815 E(IMPR)=68.357 E(VDW )=1655.338 E(ELEC)=-22627.725 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=24.160 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17829.438 grad(E)=0.483 E(BOND)=582.115 E(ANGL)=225.833 | | E(DIHE)=2237.701 E(IMPR)=68.369 E(VDW )=1656.304 E(ELEC)=-22629.055 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=24.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17829.446 grad(E)=0.538 E(BOND)=582.138 E(ANGL)=225.827 | | E(DIHE)=2237.687 E(IMPR)=68.408 E(VDW )=1656.428 E(ELEC)=-22629.224 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=24.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17830.086 grad(E)=0.423 E(BOND)=581.736 E(ANGL)=225.346 | | E(DIHE)=2237.643 E(IMPR)=68.310 E(VDW )=1657.284 E(ELEC)=-22629.749 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=24.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17830.118 grad(E)=0.518 E(BOND)=581.665 E(ANGL)=225.239 | | E(DIHE)=2237.633 E(IMPR)=68.353 E(VDW )=1657.525 E(ELEC)=-22629.893 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=24.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17830.668 grad(E)=0.728 E(BOND)=581.343 E(ANGL)=224.880 | | E(DIHE)=2237.591 E(IMPR)=68.549 E(VDW )=1658.516 E(ELEC)=-22630.891 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=24.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17830.675 grad(E)=0.651 E(BOND)=581.361 E(ANGL)=224.908 | | E(DIHE)=2237.595 E(IMPR)=68.493 E(VDW )=1658.412 E(ELEC)=-22630.788 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=24.174 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17831.149 grad(E)=0.593 E(BOND)=581.479 E(ANGL)=224.954 | | E(DIHE)=2237.559 E(IMPR)=68.477 E(VDW )=1659.318 E(ELEC)=-22632.270 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=24.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17831.159 grad(E)=0.510 E(BOND)=581.450 E(ANGL)=224.939 | | E(DIHE)=2237.563 E(IMPR)=68.433 E(VDW )=1659.199 E(ELEC)=-22632.078 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=24.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17831.612 grad(E)=0.369 E(BOND)=581.692 E(ANGL)=225.084 | | E(DIHE)=2237.572 E(IMPR)=68.301 E(VDW )=1659.636 E(ELEC)=-22633.263 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=24.264 | | 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= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-17831.779 grad(E)=0.526 E(BOND)=582.058 E(ANGL)=225.304 | | E(DIHE)=2237.587 E(IMPR)=68.291 E(VDW )=1660.113 E(ELEC)=-22634.538 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=24.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17832.087 grad(E)=0.865 E(BOND)=582.577 E(ANGL)=225.272 | | E(DIHE)=2237.680 E(IMPR)=68.361 E(VDW )=1660.937 E(ELEC)=-22636.417 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=24.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17832.191 grad(E)=0.547 E(BOND)=582.369 E(ANGL)=225.259 | | E(DIHE)=2237.648 E(IMPR)=68.195 E(VDW )=1660.659 E(ELEC)=-22635.790 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=24.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17832.715 grad(E)=0.384 E(BOND)=582.530 E(ANGL)=225.051 | | E(DIHE)=2237.715 E(IMPR)=68.059 E(VDW )=1661.078 E(ELEC)=-22636.648 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=24.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17832.756 grad(E)=0.478 E(BOND)=582.635 E(ANGL)=225.005 | | E(DIHE)=2237.741 E(IMPR)=68.075 E(VDW )=1661.235 E(ELEC)=-22636.962 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=24.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17833.246 grad(E)=0.479 E(BOND)=582.567 E(ANGL)=224.823 | | E(DIHE)=2237.791 E(IMPR)=67.948 E(VDW )=1661.677 E(ELEC)=-22637.533 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=24.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17833.252 grad(E)=0.536 E(BOND)=582.571 E(ANGL)=224.808 | | E(DIHE)=2237.797 E(IMPR)=67.965 E(VDW )=1661.733 E(ELEC)=-22637.604 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=24.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17833.731 grad(E)=0.528 E(BOND)=582.648 E(ANGL)=224.799 | | E(DIHE)=2237.782 E(IMPR)=67.975 E(VDW )=1662.277 E(ELEC)=-22638.654 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=24.383 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17833.732 grad(E)=0.510 E(BOND)=582.641 E(ANGL)=224.797 | | E(DIHE)=2237.782 E(IMPR)=67.965 E(VDW )=1662.259 E(ELEC)=-22638.619 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=24.383 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17834.237 grad(E)=0.422 E(BOND)=582.887 E(ANGL)=224.901 | | E(DIHE)=2237.828 E(IMPR)=67.876 E(VDW )=1662.725 E(ELEC)=-22639.885 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=24.379 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17834.253 grad(E)=0.498 E(BOND)=582.961 E(ANGL)=224.937 | | E(DIHE)=2237.838 E(IMPR)=67.906 E(VDW )=1662.825 E(ELEC)=-22640.151 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=24.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17834.617 grad(E)=0.737 E(BOND)=583.100 E(ANGL)=224.915 | | E(DIHE)=2237.884 E(IMPR)=68.040 E(VDW )=1663.320 E(ELEC)=-22641.262 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=24.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17834.648 grad(E)=0.566 E(BOND)=583.049 E(ANGL)=224.906 | | E(DIHE)=2237.874 E(IMPR)=67.938 E(VDW )=1663.210 E(ELEC)=-22641.020 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=24.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17835.112 grad(E)=0.383 E(BOND)=582.998 E(ANGL)=224.872 | | E(DIHE)=2237.903 E(IMPR)=67.879 E(VDW )=1663.532 E(ELEC)=-22641.656 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=24.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17835.126 grad(E)=0.445 E(BOND)=583.009 E(ANGL)=224.878 | | E(DIHE)=2237.910 E(IMPR)=67.911 E(VDW )=1663.600 E(ELEC)=-22641.788 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=24.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17835.524 grad(E)=0.400 E(BOND)=582.680 E(ANGL)=224.828 | | E(DIHE)=2237.943 E(IMPR)=67.780 E(VDW )=1663.875 E(ELEC)=-22642.011 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=24.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17835.577 grad(E)=0.559 E(BOND)=582.552 E(ANGL)=224.829 | | E(DIHE)=2237.961 E(IMPR)=67.790 E(VDW )=1664.020 E(ELEC)=-22642.125 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=24.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17835.924 grad(E)=0.554 E(BOND)=582.304 E(ANGL)=224.922 | | E(DIHE)=2237.938 E(IMPR)=67.639 E(VDW )=1664.468 E(ELEC)=-22642.659 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=24.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17835.943 grad(E)=0.438 E(BOND)=582.334 E(ANGL)=224.895 | | E(DIHE)=2237.942 E(IMPR)=67.612 E(VDW )=1664.383 E(ELEC)=-22642.560 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17836.301 grad(E)=0.323 E(BOND)=582.360 E(ANGL)=225.001 | | E(DIHE)=2237.906 E(IMPR)=67.573 E(VDW )=1664.611 E(ELEC)=-22643.220 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=24.404 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0003 ----------------------- | Etotal =-17836.531 grad(E)=0.440 E(BOND)=582.538 E(ANGL)=225.268 | | E(DIHE)=2237.852 E(IMPR)=67.627 E(VDW )=1664.999 E(ELEC)=-22644.320 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=24.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-17836.866 grad(E)=0.732 E(BOND)=582.518 E(ANGL)=225.204 | | E(DIHE)=2237.968 E(IMPR)=67.800 E(VDW )=1665.728 E(ELEC)=-22645.580 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=24.423 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17836.942 grad(E)=0.497 E(BOND)=582.484 E(ANGL)=225.198 | | E(DIHE)=2237.932 E(IMPR)=67.644 E(VDW )=1665.506 E(ELEC)=-22645.203 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=24.424 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17837.338 grad(E)=0.435 E(BOND)=582.284 E(ANGL)=224.939 | | E(DIHE)=2238.003 E(IMPR)=67.605 E(VDW )=1666.012 E(ELEC)=-22645.639 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=24.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17837.339 grad(E)=0.419 E(BOND)=582.287 E(ANGL)=224.946 | | E(DIHE)=2238.000 E(IMPR)=67.598 E(VDW )=1665.994 E(ELEC)=-22645.624 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=24.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17837.686 grad(E)=0.385 E(BOND)=582.215 E(ANGL)=224.826 | | E(DIHE)=2237.924 E(IMPR)=67.586 E(VDW )=1666.305 E(ELEC)=-22645.956 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=24.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17837.712 grad(E)=0.499 E(BOND)=582.213 E(ANGL)=224.797 | | E(DIHE)=2237.898 E(IMPR)=67.638 E(VDW )=1666.420 E(ELEC)=-22646.075 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=24.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17837.976 grad(E)=0.581 E(BOND)=582.455 E(ANGL)=224.890 | | E(DIHE)=2237.753 E(IMPR)=67.772 E(VDW )=1666.784 E(ELEC)=-22646.986 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=24.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17838.001 grad(E)=0.438 E(BOND)=582.385 E(ANGL)=224.860 | | E(DIHE)=2237.786 E(IMPR)=67.684 E(VDW )=1666.701 E(ELEC)=-22646.781 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=24.338 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17838.329 grad(E)=0.305 E(BOND)=582.611 E(ANGL)=224.963 | | E(DIHE)=2237.747 E(IMPR)=67.693 E(VDW )=1666.900 E(ELEC)=-22647.609 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=24.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17838.413 grad(E)=0.421 E(BOND)=582.847 E(ANGL)=225.079 | | E(DIHE)=2237.719 E(IMPR)=67.794 E(VDW )=1667.068 E(ELEC)=-22648.289 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=24.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17838.776 grad(E)=0.474 E(BOND)=583.060 E(ANGL)=225.122 | | E(DIHE)=2237.735 E(IMPR)=67.827 E(VDW )=1667.380 E(ELEC)=-22649.287 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=24.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17838.776 grad(E)=0.462 E(BOND)=583.052 E(ANGL)=225.120 | | E(DIHE)=2237.735 E(IMPR)=67.821 E(VDW )=1667.372 E(ELEC)=-22649.262 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=24.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17839.068 grad(E)=0.516 E(BOND)=583.022 E(ANGL)=224.955 | | E(DIHE)=2237.725 E(IMPR)=67.833 E(VDW )=1667.647 E(ELEC)=-22649.634 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=24.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17839.080 grad(E)=0.425 E(BOND)=583.015 E(ANGL)=224.975 | | E(DIHE)=2237.726 E(IMPR)=67.792 E(VDW )=1667.601 E(ELEC)=-22649.573 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=24.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17839.414 grad(E)=0.318 E(BOND)=582.874 E(ANGL)=224.737 | | E(DIHE)=2237.708 E(IMPR)=67.734 E(VDW )=1667.758 E(ELEC)=-22649.602 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=24.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17839.454 grad(E)=0.419 E(BOND)=582.840 E(ANGL)=224.643 | | E(DIHE)=2237.700 E(IMPR)=67.766 E(VDW )=1667.837 E(ELEC)=-22649.615 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=24.362 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17839.738 grad(E)=0.554 E(BOND)=582.784 E(ANGL)=224.532 | | E(DIHE)=2237.690 E(IMPR)=67.803 E(VDW )=1668.011 E(ELEC)=-22649.974 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=24.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17839.754 grad(E)=0.445 E(BOND)=582.782 E(ANGL)=224.545 | | E(DIHE)=2237.691 E(IMPR)=67.751 E(VDW )=1667.978 E(ELEC)=-22649.907 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=24.383 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17840.093 grad(E)=0.361 E(BOND)=582.814 E(ANGL)=224.664 | | E(DIHE)=2237.723 E(IMPR)=67.639 E(VDW )=1668.104 E(ELEC)=-22650.502 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=24.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17840.100 grad(E)=0.409 E(BOND)=582.831 E(ANGL)=224.690 | | E(DIHE)=2237.728 E(IMPR)=67.647 E(VDW )=1668.124 E(ELEC)=-22650.592 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=24.423 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17840.337 grad(E)=0.526 E(BOND)=582.810 E(ANGL)=224.828 | | E(DIHE)=2237.812 E(IMPR)=67.646 E(VDW )=1668.197 E(ELEC)=-22651.140 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=24.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17840.344 grad(E)=0.446 E(BOND)=582.805 E(ANGL)=224.803 | | E(DIHE)=2237.799 E(IMPR)=67.617 E(VDW )=1668.186 E(ELEC)=-22651.059 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=24.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17840.634 grad(E)=0.326 E(BOND)=582.703 E(ANGL)=224.768 | | E(DIHE)=2237.859 E(IMPR)=67.559 E(VDW )=1668.263 E(ELEC)=-22651.316 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=24.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17840.644 grad(E)=0.385 E(BOND)=582.694 E(ANGL)=224.769 | | E(DIHE)=2237.872 E(IMPR)=67.577 E(VDW )=1668.281 E(ELEC)=-22651.372 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=24.529 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.725 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.275 E(NOE)= 3.793 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (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 16 ========== set-i-atoms 14 ILE HA set-j-atoms 78 ASP HA R= 3.990 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.100 E(NOE)= 0.501 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.697 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 33 ========== set-i-atoms 20 LYS HN set-j-atoms 20 LYS HB2 R= 3.905 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.326 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.116 E(NOE)= 0.678 ========== spectrum 1 restraint 75 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.716 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 236 ========== set-i-atoms 83 GLN HB2 set-j-atoms 95 ILE HB R= 5.474 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.134 E(NOE)= 0.892 ========== spectrum 1 restraint 487 ========== set-i-atoms 13 PHE HN set-j-atoms 81 TYR HA R= 4.590 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 498 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.914 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.124 E(NOE)= 0.767 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.112 E(NOE)= 0.632 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.522 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.172 E(NOE)= 1.478 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.777 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.147 E(NOE)= 1.076 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.423 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.193 E(NOE)= 1.865 ========== spectrum 1 restraint 607 ========== set-i-atoms 74 ASN HN set-j-atoms 76 LEU HN R= 4.600 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.120 E(NOE)= 0.718 ========== spectrum 1 restraint 633 ========== set-i-atoms 11 LYS HN set-j-atoms 82 LEU HN R= 4.113 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.103 E(NOE)= 0.528 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.083 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.133 E(NOE)= 0.882 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.725 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.275 E(NOE)= 3.793 ========== spectrum 1 restraint 903 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.492 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 1120 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.145 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.115 E(NOE)= 0.658 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 18 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 18 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 18.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.198742E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.763 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.763461 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 89 C | 90 N ) 1.277 1.329 -0.052 0.681 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187964E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 CB | 4 OG1 | 4 HG1 ) 103.279 109.500 -6.221 0.590 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.720 120.002 -5.282 0.425 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 119.050 124.504 -5.454 0.453 50.000 ( 60 CE | 60 NZ | 60 HZ2 ) 115.893 109.469 6.424 0.628 50.000 ( 68 CB | 68 CA | 68 C ) 115.337 110.109 5.228 2.081 250.000 ( 71 HB | 71 CB | 71 CG1 ) 102.461 108.128 -5.667 0.489 50.000 ( 76 HN | 76 N | 76 CA ) 124.278 119.237 5.042 0.387 50.000 ( 76 HA | 76 CA | 76 C ) 103.194 108.991 -5.798 0.512 50.000 ( 75 C | 76 N | 76 HN ) 111.465 119.249 -7.784 0.923 50.000 ( 80 CA | 80 CB | 80 CG ) 120.169 114.059 6.110 2.843 250.000 ( 83 CA | 83 CB | 83 HB1 ) 103.353 109.283 -5.930 0.536 50.000 ( 83 CA | 83 CB | 83 HB2 ) 115.409 109.283 6.126 0.572 50.000 ( 87 N | 87 CA | 87 C ) 103.839 111.140 -7.300 4.059 250.000 ( 100 N | 100 CA | 100 C ) 104.871 111.140 -6.269 2.993 250.000 ( 101 CA | 101 CB | 101 CG ) 120.910 114.059 6.851 3.575 250.000 ( 101 CB | 101 CG | 101 SD ) 117.702 112.682 5.020 1.919 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.060 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05982 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 169.875 180.000 10.125 3.123 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.492 180.000 5.508 0.924 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 167.358 180.000 12.642 4.868 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -170.229 180.000 -9.771 2.908 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 172.541 180.000 7.459 1.695 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 172.847 180.000 7.153 1.558 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.741 180.000 -5.259 0.843 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.251 180.000 -6.749 1.387 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 169.835 180.000 10.165 3.147 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.822 180.000 5.178 0.817 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) -174.575 180.000 -5.425 0.897 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -174.226 180.000 -5.774 1.016 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 174.794 180.000 5.206 0.825 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -172.883 180.000 -7.117 1.543 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 173.503 180.000 6.497 1.286 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -172.483 180.000 -7.517 1.721 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.402 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.40181 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($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: 1677 atoms have been selected out of 4971 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4971 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 173931 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3517.991 grad(E)=2.581 E(BOND)=53.291 E(ANGL)=182.348 | | E(DIHE)=447.574 E(IMPR)=67.577 E(VDW )=-446.802 E(ELEC)=-3851.514 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=24.529 | | 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 | ------------------------------------------------------------------------------- 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: 1677 atoms have been selected out of 4971 ASSFIL: file /u/volkman/at1g16640/9valid/7e/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= 4971 current= 0 HEAP: maximum use= 2488999 current use= 822672 X-PLOR: total CPU time= 930.2700 s X-PLOR: entry time at 00:05:43 27-Dec-04 X-PLOR: exit time at 00:21:15 27-Dec-04