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: 28-Dec-04 09:23:13 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_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.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/9/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:28-Dec-04 01:57:39 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/9/analyzed_input/analyzed_20.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 4946.03 COOR>REMARK E-NOE_restraints: 29.0354 COOR>REMARK E-CDIH_restraints: 3.51884 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.118418E-02 COOR>REMARK RMS-CDIH_restraints: 0.633324 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 6 12 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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:28-Dec-04 08:58:06 created by user: COOR>ATOM 1 HA MET 1 1.551 -0.621 -1.958 1.00 0.00 COOR>ATOM 2 CB MET 1 2.162 1.428 -1.788 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 29.279000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.749000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.419000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.392000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.434000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.508000 X-PLOR>evaluate ($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= 1704(MAXA= 36000) NBOND= 1719(MAXB= 36000) NTHETA= 3073(MAXT= 36000) NGRP= 113(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= 2352(MAXA= 36000) NBOND= 2151(MAXB= 36000) NTHETA= 3289(MAXT= 36000) NGRP= 329(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= 1734(MAXA= 36000) NBOND= 1739(MAXB= 36000) NTHETA= 3083(MAXT= 36000) NGRP= 123(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= 2382(MAXA= 36000) NBOND= 2171(MAXB= 36000) NTHETA= 3299(MAXT= 36000) NGRP= 339(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= 1734(MAXA= 36000) NBOND= 1739(MAXB= 36000) NTHETA= 3083(MAXT= 36000) NGRP= 123(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= 2382(MAXA= 36000) NBOND= 2171(MAXB= 36000) NTHETA= 3299(MAXT= 36000) NGRP= 339(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= 1827(MAXA= 36000) NBOND= 1801(MAXB= 36000) NTHETA= 3114(MAXT= 36000) NGRP= 154(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= 2475(MAXA= 36000) NBOND= 2233(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 370(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= 2025(MAXA= 36000) NBOND= 1933(MAXB= 36000) NTHETA= 3180(MAXT= 36000) NGRP= 220(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= 2673(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 3396(MAXT= 36000) NGRP= 436(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= 2106(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 247(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= 2754(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 463(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= 2226(MAXA= 36000) NBOND= 2067(MAXB= 36000) NTHETA= 3247(MAXT= 36000) NGRP= 287(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= 2874(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 3463(MAXT= 36000) NGRP= 503(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= 2442(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 359(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= 3090(MAXA= 36000) NBOND= 2643(MAXB= 36000) NTHETA= 3535(MAXT= 36000) NGRP= 575(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= 2523(MAXA= 36000) NBOND= 2265(MAXB= 36000) NTHETA= 3346(MAXT= 36000) NGRP= 386(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= 3171(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3562(MAXT= 36000) NGRP= 602(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= 2571(MAXA= 36000) NBOND= 2297(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 402(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= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 3243(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3586(MAXT= 36000) NGRP= 626(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 3243(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3586(MAXT= 36000) NGRP= 626(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= 2727(MAXA= 36000) NBOND= 2401(MAXB= 36000) NTHETA= 3414(MAXT= 36000) NGRP= 454(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= 3375(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 670(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= 2925(MAXA= 36000) NBOND= 2533(MAXB= 36000) NTHETA= 3480(MAXT= 36000) NGRP= 520(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= 3573(MAXA= 36000) NBOND= 2965(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 736(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= 2952(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 529(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= 3600(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 745(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= 3120(MAXA= 36000) NBOND= 2663(MAXB= 36000) NTHETA= 3545(MAXT= 36000) NGRP= 585(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= 3768(MAXA= 36000) NBOND= 3095(MAXB= 36000) NTHETA= 3761(MAXT= 36000) NGRP= 801(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= 3135(MAXA= 36000) NBOND= 2673(MAXB= 36000) NTHETA= 3550(MAXT= 36000) NGRP= 590(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= 3783(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 3766(MAXT= 36000) NGRP= 806(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= 3294(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 3603(MAXT= 36000) NGRP= 643(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= 3942(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 3819(MAXT= 36000) NGRP= 859(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= 3465(MAXA= 36000) NBOND= 2893(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 700(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= 4113(MAXA= 36000) NBOND= 3325(MAXB= 36000) NTHETA= 3876(MAXT= 36000) NGRP= 916(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= 3627(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 3714(MAXT= 36000) NGRP= 754(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= 4275(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 3930(MAXT= 36000) NGRP= 970(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= 3798(MAXA= 36000) NBOND= 3115(MAXB= 36000) NTHETA= 3771(MAXT= 36000) NGRP= 811(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= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(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= 3831(MAXA= 36000) NBOND= 3137(MAXB= 36000) NTHETA= 3782(MAXT= 36000) NGRP= 822(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= 4479(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1038(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= 3876(MAXA= 36000) NBOND= 3167(MAXB= 36000) NTHETA= 3797(MAXT= 36000) NGRP= 837(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= 4524(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4013(MAXT= 36000) NGRP= 1053(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= 3876(MAXA= 36000) NBOND= 3167(MAXB= 36000) NTHETA= 3797(MAXT= 36000) NGRP= 837(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= 4524(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4013(MAXT= 36000) NGRP= 1053(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= 3990(MAXA= 36000) NBOND= 3243(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 875(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= 4638(MAXA= 36000) NBOND= 3675(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 1091(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= 4095(MAXA= 36000) NBOND= 3313(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 910(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= 4743(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1126(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= 4098(MAXA= 36000) NBOND= 3315(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 911(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= 4746(MAXA= 36000) NBOND= 3747(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 1127(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= 4224(MAXA= 36000) NBOND= 3399(MAXB= 36000) NTHETA= 3913(MAXT= 36000) NGRP= 953(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= 4872(MAXA= 36000) NBOND= 3831(MAXB= 36000) NTHETA= 4129(MAXT= 36000) NGRP= 1169(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= 4386(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1007(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= 5034(MAXA= 36000) NBOND= 3939(MAXB= 36000) NTHETA= 4183(MAXT= 36000) NGRP= 1223(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= 4470(MAXA= 36000) NBOND= 3563(MAXB= 36000) NTHETA= 3995(MAXT= 36000) NGRP= 1035(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= 5118(MAXA= 36000) NBOND= 3995(MAXB= 36000) NTHETA= 4211(MAXT= 36000) NGRP= 1251(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(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= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4596(MAXA= 36000) NBOND= 3647(MAXB= 36000) NTHETA= 4037(MAXT= 36000) NGRP= 1077(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= 5244(MAXA= 36000) NBOND= 4079(MAXB= 36000) NTHETA= 4253(MAXT= 36000) NGRP= 1293(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 5256(MAXA= 36000) NBOND= 4087(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 1297(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 5256(MAXA= 36000) NBOND= 4087(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 1297(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 5256(MAXA= 36000) NBOND= 4087(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 1297(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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 4608 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/9/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 3 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 1 atoms have been selected out of 4608 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4608 SELRPN: 2 atoms have been selected out of 4608 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/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4608 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 4608 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4608 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4608 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4608 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2931 atoms have been selected out of 4608 SELRPN: 2931 atoms have been selected out of 4608 SELRPN: 2931 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4608 SELRPN: 1677 atoms have been selected out of 4608 SELRPN: 1677 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 8793 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12328 exclusions, 4287 interactions(1-4) and 8041 GB exclusions NBONDS: found 443177 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8015.549 grad(E)=15.927 E(BOND)=180.791 E(ANGL)=216.132 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=917.667 E(ELEC)=-10136.634 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8101.606 grad(E)=14.776 E(BOND)=186.537 E(ANGL)=224.258 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=908.663 E(ELEC)=-10227.559 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8195.547 grad(E)=14.559 E(BOND)=256.157 E(ANGL)=320.598 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=886.239 E(ELEC)=-10465.035 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8327.559 grad(E)=13.768 E(BOND)=358.262 E(ANGL)=258.297 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=867.590 E(ELEC)=-10618.203 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8379.508 grad(E)=13.998 E(BOND)=533.506 E(ANGL)=223.029 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=848.490 E(ELEC)=-10791.028 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8557.387 grad(E)=13.732 E(BOND)=563.095 E(ANGL)=224.867 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=850.823 E(ELEC)=-11002.667 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8682.385 grad(E)=14.950 E(BOND)=809.512 E(ANGL)=241.591 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=867.148 E(ELEC)=-11407.131 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8975.578 grad(E)=16.970 E(BOND)=705.775 E(ANGL)=293.402 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=906.228 E(ELEC)=-11687.478 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8976.159 grad(E)=16.689 E(BOND)=705.453 E(ANGL)=284.128 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=903.533 E(ELEC)=-11675.768 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9296.021 grad(E)=15.409 E(BOND)=680.430 E(ANGL)=275.892 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=935.738 E(ELEC)=-11994.577 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9296.253 grad(E)=15.308 E(BOND)=678.245 E(ANGL)=271.220 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=934.318 E(ELEC)=-11986.530 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9429.268 grad(E)=14.346 E(BOND)=478.254 E(ANGL)=259.488 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=921.748 E(ELEC)=-11895.253 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9435.522 grad(E)=13.836 E(BOND)=503.068 E(ANGL)=242.702 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=923.586 E(ELEC)=-11911.374 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9495.486 grad(E)=13.466 E(BOND)=430.531 E(ANGL)=226.469 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=921.672 E(ELEC)=-11880.654 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9509.858 grad(E)=13.737 E(BOND)=390.106 E(ANGL)=229.556 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=920.576 E(ELEC)=-11856.591 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9558.848 grad(E)=13.964 E(BOND)=336.479 E(ANGL)=293.296 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=908.491 E(ELEC)=-11903.610 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9561.733 grad(E)=13.671 E(BOND)=344.469 E(ANGL)=271.406 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=910.525 E(ELEC)=-11894.628 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9634.198 grad(E)=13.573 E(BOND)=311.807 E(ANGL)=269.741 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=906.121 E(ELEC)=-11928.362 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9708.196 grad(E)=14.302 E(BOND)=316.949 E(ANGL)=274.265 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=904.757 E(ELEC)=-12010.663 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 443285 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9860.914 grad(E)=14.736 E(BOND)=420.197 E(ANGL)=250.872 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=888.404 E(ELEC)=-12226.883 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9861.327 grad(E)=14.864 E(BOND)=428.837 E(ANGL)=253.956 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=888.155 E(ELEC)=-12238.770 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9971.240 grad(E)=13.893 E(BOND)=658.952 E(ANGL)=239.171 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=864.438 E(ELEC)=-12540.297 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-9981.885 grad(E)=13.518 E(BOND)=587.270 E(ANGL)=227.492 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=868.252 E(ELEC)=-12471.393 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-10020.124 grad(E)=13.371 E(BOND)=539.550 E(ANGL)=227.862 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=866.171 E(ELEC)=-12460.203 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10043.447 grad(E)=13.670 E(BOND)=491.863 E(ANGL)=237.473 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=863.369 E(ELEC)=-12442.647 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10090.873 grad(E)=14.039 E(BOND)=415.662 E(ANGL)=258.876 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=872.568 E(ELEC)=-12444.473 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10093.947 grad(E)=13.708 E(BOND)=427.296 E(ANGL)=245.935 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=870.355 E(ELEC)=-12444.029 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10161.845 grad(E)=13.614 E(BOND)=395.180 E(ANGL)=253.836 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=892.490 E(ELEC)=-12509.846 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10173.235 grad(E)=13.901 E(BOND)=395.130 E(ANGL)=267.356 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=910.827 E(ELEC)=-12553.044 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10198.108 grad(E)=14.647 E(BOND)=388.625 E(ANGL)=265.075 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=926.741 E(ELEC)=-12585.045 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10219.203 grad(E)=13.545 E(BOND)=386.869 E(ANGL)=239.591 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=919.597 E(ELEC)=-12571.755 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10263.781 grad(E)=13.370 E(BOND)=402.405 E(ANGL)=234.113 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=925.307 E(ELEC)=-12632.102 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-10314.243 grad(E)=13.859 E(BOND)=508.607 E(ANGL)=245.597 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=949.667 E(ELEC)=-12824.610 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-10316.848 grad(E)=13.616 E(BOND)=483.135 E(ANGL)=238.925 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=944.591 E(ELEC)=-12789.994 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-10373.883 grad(E)=14.486 E(BOND)=594.013 E(ANGL)=267.705 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=967.159 E(ELEC)=-13009.254 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-10380.044 grad(E)=13.913 E(BOND)=557.930 E(ANGL)=249.675 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=959.914 E(ELEC)=-12954.059 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 443694 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-10480.876 grad(E)=13.513 E(BOND)=537.274 E(ANGL)=238.970 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=986.718 E(ELEC)=-13050.332 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-10493.668 grad(E)=14.012 E(BOND)=544.279 E(ANGL)=257.391 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=1007.877 E(ELEC)=-13109.710 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-10573.873 grad(E)=13.615 E(BOND)=464.347 E(ANGL)=239.078 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=1056.871 E(ELEC)=-13140.664 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-10576.587 grad(E)=13.488 E(BOND)=470.250 E(ANGL)=235.331 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=1047.343 E(ELEC)=-13136.006 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | 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 | ------------------------------------------------------------------------------- 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 4608 X-PLOR> vector do (refx=x) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refy=y) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refz=z) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1826 atoms have been selected out of 4608 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4608 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4608 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4608 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4608 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4608 SELRPN: 0 atoms have been selected out of 4608 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13824 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12328 exclusions, 4287 interactions(1-4) and 8041 GB exclusions NBONDS: found 443860 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 =-10576.587 grad(E)=13.488 E(BOND)=470.250 E(ANGL)=235.331 | | E(DIHE)=725.344 E(IMPR)=48.597 E(VDW )=1047.343 E(ELEC)=-13136.006 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=29.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10589.904 grad(E)=13.149 E(BOND)=460.912 E(ANGL)=234.202 | | E(DIHE)=725.291 E(IMPR)=48.529 E(VDW )=1045.287 E(ELEC)=-13136.567 | | E(HARM)=0.001 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=28.966 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10694.459 grad(E)=10.210 E(BOND)=390.076 E(ANGL)=225.660 | | E(DIHE)=724.809 E(IMPR)=47.964 E(VDW )=1027.112 E(ELEC)=-13141.613 | | E(HARM)=0.066 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=28.349 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10843.839 grad(E)=6.365 E(BOND)=325.570 E(ANGL)=217.871 | | E(DIHE)=723.222 E(IMPR)=46.683 E(VDW )=971.291 E(ELEC)=-13158.195 | | E(HARM)=1.036 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=26.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10945.998 grad(E)=4.960 E(BOND)=300.758 E(ANGL)=206.548 | | E(DIHE)=722.084 E(IMPR)=44.967 E(VDW )=920.828 E(ELEC)=-13168.211 | | E(HARM)=1.612 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=23.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11059.207 grad(E)=7.156 E(BOND)=334.097 E(ANGL)=199.272 | | E(DIHE)=719.172 E(IMPR)=44.823 E(VDW )=812.018 E(ELEC)=-13193.624 | | E(HARM)=5.046 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=17.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-11256.302 grad(E)=6.622 E(BOND)=291.639 E(ANGL)=186.416 | | E(DIHE)=715.527 E(IMPR)=57.992 E(VDW )=690.279 E(ELEC)=-13229.393 | | E(HARM)=15.384 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=9.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11257.247 grad(E)=6.127 E(BOND)=285.502 E(ANGL)=184.593 | | E(DIHE)=715.755 E(IMPR)=56.953 E(VDW )=696.755 E(ELEC)=-13227.130 | | E(HARM)=14.469 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=10.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-11376.988 grad(E)=6.104 E(BOND)=276.746 E(ANGL)=207.914 | | E(DIHE)=711.172 E(IMPR)=65.581 E(VDW )=624.303 E(ELEC)=-13303.322 | | E(HARM)=27.598 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=6.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-11379.137 grad(E)=5.381 E(BOND)=266.119 E(ANGL)=202.520 | | E(DIHE)=711.698 E(IMPR)=64.381 E(VDW )=631.664 E(ELEC)=-13294.472 | | E(HARM)=25.754 E(CDIH)=6.609 E(NCS )=0.000 E(NOE )=6.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11481.060 grad(E)=4.603 E(BOND)=262.096 E(ANGL)=203.908 | | E(DIHE)=708.491 E(IMPR)=72.167 E(VDW )=597.365 E(ELEC)=-13368.973 | | E(HARM)=35.818 E(CDIH)=2.834 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-11484.579 grad(E)=5.289 E(BOND)=275.411 E(ANGL)=207.199 | | E(DIHE)=707.787 E(IMPR)=74.166 E(VDW )=590.558 E(ELEC)=-13385.570 | | E(HARM)=38.462 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-11557.252 grad(E)=5.792 E(BOND)=321.617 E(ANGL)=194.153 | | E(DIHE)=705.306 E(IMPR)=80.066 E(VDW )=565.298 E(ELEC)=-13480.767 | | E(HARM)=51.007 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-11560.486 grad(E)=4.942 E(BOND)=301.541 E(ANGL)=193.993 | | E(DIHE)=705.723 E(IMPR)=78.884 E(VDW )=569.253 E(ELEC)=-13464.489 | | E(HARM)=48.587 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=4.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 443951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-11631.796 grad(E)=4.782 E(BOND)=328.993 E(ANGL)=186.269 | | E(DIHE)=702.776 E(IMPR)=85.559 E(VDW )=543.882 E(ELEC)=-13543.804 | | E(HARM)=58.944 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=4.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11632.087 grad(E)=4.486 E(BOND)=323.713 E(ANGL)=186.028 | | E(DIHE)=702.949 E(IMPR)=85.120 E(VDW )=545.315 E(ELEC)=-13539.056 | | E(HARM)=58.261 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-11704.935 grad(E)=3.294 E(BOND)=330.688 E(ANGL)=180.662 | | E(DIHE)=700.091 E(IMPR)=91.290 E(VDW )=523.865 E(ELEC)=-13609.332 | | E(HARM)=71.720 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=5.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-11709.335 grad(E)=4.073 E(BOND)=345.261 E(ANGL)=183.109 | | E(DIHE)=699.248 E(IMPR)=93.572 E(VDW )=517.885 E(ELEC)=-13631.332 | | E(HARM)=76.547 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=5.159 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-11781.233 grad(E)=3.479 E(BOND)=305.219 E(ANGL)=178.000 | | E(DIHE)=697.223 E(IMPR)=99.074 E(VDW )=503.151 E(ELEC)=-13663.557 | | E(HARM)=92.130 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=5.668 | | E(COUP)=0.000 E(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 =-11782.413 grad(E)=3.944 E(BOND)=305.864 E(ANGL)=179.132 | | E(DIHE)=696.952 E(IMPR)=99.981 E(VDW )=501.320 E(ELEC)=-13668.211 | | E(HARM)=94.655 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=5.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11832.733 grad(E)=4.519 E(BOND)=277.346 E(ANGL)=197.638 | | E(DIHE)=694.448 E(IMPR)=102.914 E(VDW )=489.101 E(ELEC)=-13722.611 | | E(HARM)=118.148 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=6.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-11836.605 grad(E)=3.465 E(BOND)=272.927 E(ANGL)=190.984 | | E(DIHE)=694.948 E(IMPR)=102.157 E(VDW )=491.172 E(ELEC)=-13711.193 | | E(HARM)=112.782 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=6.317 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11882.034 grad(E)=3.083 E(BOND)=251.130 E(ANGL)=192.964 | | E(DIHE)=693.100 E(IMPR)=104.926 E(VDW )=485.542 E(ELEC)=-13747.761 | | E(HARM)=129.122 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=6.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11882.430 grad(E)=3.376 E(BOND)=252.122 E(ANGL)=193.808 | | E(DIHE)=692.916 E(IMPR)=105.243 E(VDW )=485.097 E(ELEC)=-13751.501 | | E(HARM)=130.923 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=6.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11935.448 grad(E)=2.976 E(BOND)=246.392 E(ANGL)=183.066 | | E(DIHE)=691.168 E(IMPR)=102.667 E(VDW )=481.822 E(ELEC)=-13795.214 | | E(HARM)=145.220 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=7.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-11937.734 grad(E)=3.650 E(BOND)=252.532 E(ANGL)=182.705 | | E(DIHE)=690.745 E(IMPR)=102.186 E(VDW )=481.319 E(ELEC)=-13806.332 | | E(HARM)=149.209 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=7.218 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11989.196 grad(E)=3.745 E(BOND)=280.317 E(ANGL)=190.354 | | E(DIHE)=689.433 E(IMPR)=100.646 E(VDW )=480.325 E(ELEC)=-13913.512 | | E(HARM)=173.314 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=7.799 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11989.526 grad(E)=3.471 E(BOND)=275.466 E(ANGL)=188.935 | | E(DIHE)=689.516 E(IMPR)=100.688 E(VDW )=480.273 E(ELEC)=-13905.614 | | E(HARM)=171.397 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=7.744 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12030.410 grad(E)=3.396 E(BOND)=306.069 E(ANGL)=193.885 | | E(DIHE)=687.351 E(IMPR)=101.223 E(VDW )=478.128 E(ELEC)=-14003.433 | | E(HARM)=196.415 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=8.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12030.786 grad(E)=3.114 E(BOND)=300.499 E(ANGL)=192.785 | | E(DIHE)=687.531 E(IMPR)=101.137 E(VDW )=478.199 E(ELEC)=-13994.901 | | E(HARM)=194.102 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=8.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12064.088 grad(E)=2.896 E(BOND)=310.866 E(ANGL)=192.745 | | E(DIHE)=685.870 E(IMPR)=100.546 E(VDW )=480.644 E(ELEC)=-14056.566 | | E(HARM)=212.915 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=8.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12064.092 grad(E)=2.926 E(BOND)=311.270 E(ANGL)=192.793 | | E(DIHE)=685.852 E(IMPR)=100.542 E(VDW )=480.681 E(ELEC)=-14057.257 | | E(HARM)=213.136 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=8.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12097.377 grad(E)=2.637 E(BOND)=312.617 E(ANGL)=195.128 | | E(DIHE)=684.509 E(IMPR)=101.588 E(VDW )=483.712 E(ELEC)=-14115.176 | | E(HARM)=230.901 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=8.425 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12097.942 grad(E)=2.981 E(BOND)=316.061 E(ANGL)=196.201 | | E(DIHE)=684.315 E(IMPR)=101.774 E(VDW )=484.287 E(ELEC)=-14123.796 | | E(HARM)=233.685 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=8.451 | | 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 444151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12137.152 grad(E)=2.680 E(BOND)=302.870 E(ANGL)=200.198 | | E(DIHE)=681.985 E(IMPR)=101.353 E(VDW )=483.103 E(ELEC)=-14172.065 | | E(HARM)=255.200 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=8.521 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12138.113 grad(E)=3.107 E(BOND)=304.650 E(ANGL)=202.252 | | E(DIHE)=681.568 E(IMPR)=101.334 E(VDW )=483.121 E(ELEC)=-14180.905 | | E(HARM)=259.401 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=8.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12172.295 grad(E)=3.182 E(BOND)=287.820 E(ANGL)=213.616 | | E(DIHE)=678.820 E(IMPR)=102.256 E(VDW )=483.918 E(ELEC)=-14238.949 | | E(HARM)=289.312 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=8.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12173.092 grad(E)=2.763 E(BOND)=286.218 E(ANGL)=211.216 | | E(DIHE)=679.169 E(IMPR)=102.081 E(VDW )=483.641 E(ELEC)=-14231.337 | | E(HARM)=285.168 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=8.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12199.471 grad(E)=2.607 E(BOND)=283.529 E(ANGL)=220.070 | | E(DIHE)=677.676 E(IMPR)=102.630 E(VDW )=487.322 E(ELEC)=-14288.430 | | E(HARM)=307.351 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=8.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12199.479 grad(E)=2.647 E(BOND)=283.834 E(ANGL)=220.305 | | E(DIHE)=677.650 E(IMPR)=102.644 E(VDW )=487.402 E(ELEC)=-14289.467 | | E(HARM)=307.772 E(CDIH)=1.524 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13824 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12507.250 grad(E)=2.637 E(BOND)=283.834 E(ANGL)=220.305 | | E(DIHE)=677.650 E(IMPR)=102.644 E(VDW )=487.402 E(ELEC)=-14289.467 | | E(HARM)=0.000 E(CDIH)=1.524 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12515.626 grad(E)=1.892 E(BOND)=277.712 E(ANGL)=218.147 | | E(DIHE)=677.432 E(IMPR)=102.488 E(VDW )=487.092 E(ELEC)=-14288.662 | | E(HARM)=0.007 E(CDIH)=1.361 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12522.644 grad(E)=1.967 E(BOND)=273.765 E(ANGL)=215.043 | | E(DIHE)=676.983 E(IMPR)=102.177 E(VDW )=486.480 E(ELEC)=-14286.990 | | E(HARM)=0.068 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=8.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12536.125 grad(E)=1.491 E(BOND)=271.617 E(ANGL)=210.673 | | E(DIHE)=676.884 E(IMPR)=101.519 E(VDW )=486.995 E(ELEC)=-14293.403 | | E(HARM)=0.169 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=8.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12542.765 grad(E)=2.282 E(BOND)=277.323 E(ANGL)=206.998 | | E(DIHE)=676.765 E(IMPR)=100.728 E(VDW )=487.785 E(ELEC)=-14302.028 | | E(HARM)=0.449 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=8.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12564.856 grad(E)=2.155 E(BOND)=284.440 E(ANGL)=204.780 | | E(DIHE)=676.521 E(IMPR)=99.212 E(VDW )=488.861 E(ELEC)=-14329.038 | | E(HARM)=1.364 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=7.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12565.083 grad(E)=2.386 E(BOND)=286.763 E(ANGL)=205.118 | | E(DIHE)=676.497 E(IMPR)=99.071 E(VDW )=489.014 E(ELEC)=-14332.072 | | E(HARM)=1.509 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=7.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12588.016 grad(E)=2.286 E(BOND)=292.528 E(ANGL)=206.353 | | E(DIHE)=675.236 E(IMPR)=97.624 E(VDW )=486.996 E(ELEC)=-14358.934 | | E(HARM)=3.454 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12588.025 grad(E)=2.331 E(BOND)=292.947 E(ANGL)=206.488 | | E(DIHE)=675.211 E(IMPR)=97.601 E(VDW )=486.963 E(ELEC)=-14359.477 | | E(HARM)=3.504 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=7.076 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12613.667 grad(E)=2.281 E(BOND)=295.527 E(ANGL)=209.236 | | E(DIHE)=674.201 E(IMPR)=96.661 E(VDW )=488.424 E(ELEC)=-14392.661 | | E(HARM)=6.205 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=6.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-12614.505 grad(E)=2.728 E(BOND)=299.651 E(ANGL)=210.573 | | E(DIHE)=673.987 E(IMPR)=96.512 E(VDW )=488.833 E(ELEC)=-14399.859 | | E(HARM)=6.932 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12648.424 grad(E)=2.493 E(BOND)=293.734 E(ANGL)=210.433 | | E(DIHE)=672.909 E(IMPR)=95.627 E(VDW )=496.575 E(ELEC)=-14437.835 | | E(HARM)=11.597 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-12651.361 grad(E)=3.298 E(BOND)=299.033 E(ANGL)=212.197 | | E(DIHE)=672.492 E(IMPR)=95.383 E(VDW )=499.859 E(ELEC)=-14452.871 | | E(HARM)=13.893 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=6.626 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12695.393 grad(E)=2.475 E(BOND)=281.240 E(ANGL)=211.725 | | E(DIHE)=670.202 E(IMPR)=94.317 E(VDW )=511.767 E(ELEC)=-14496.865 | | E(HARM)=23.818 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=6.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12697.132 grad(E)=2.968 E(BOND)=283.037 E(ANGL)=213.447 | | E(DIHE)=669.654 E(IMPR)=94.130 E(VDW )=514.924 E(ELEC)=-14507.671 | | E(HARM)=26.750 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=6.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12724.435 grad(E)=3.345 E(BOND)=289.671 E(ANGL)=219.163 | | E(DIHE)=667.740 E(IMPR)=93.347 E(VDW )=528.924 E(ELEC)=-14572.392 | | E(HARM)=40.391 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=6.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12726.403 grad(E)=2.593 E(BOND)=282.647 E(ANGL)=216.682 | | E(DIHE)=668.128 E(IMPR)=93.472 E(VDW )=525.883 E(ELEC)=-14558.973 | | E(HARM)=37.281 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=6.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12752.450 grad(E)=2.241 E(BOND)=290.158 E(ANGL)=217.502 | | E(DIHE)=667.136 E(IMPR)=93.138 E(VDW )=532.666 E(ELEC)=-14607.506 | | E(HARM)=46.078 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=6.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-12753.255 grad(E)=2.648 E(BOND)=295.291 E(ANGL)=218.401 | | E(DIHE)=666.933 E(IMPR)=93.103 E(VDW )=534.179 E(ELEC)=-14617.726 | | E(HARM)=48.092 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=6.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12780.902 grad(E)=2.524 E(BOND)=304.301 E(ANGL)=216.305 | | E(DIHE)=665.152 E(IMPR)=92.912 E(VDW )=541.216 E(ELEC)=-14669.132 | | E(HARM)=60.095 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12780.924 grad(E)=2.594 E(BOND)=305.130 E(ANGL)=216.394 | | E(DIHE)=665.101 E(IMPR)=92.915 E(VDW )=541.436 E(ELEC)=-14670.629 | | E(HARM)=60.473 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=6.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12811.865 grad(E)=2.343 E(BOND)=307.246 E(ANGL)=217.043 | | E(DIHE)=663.465 E(IMPR)=93.341 E(VDW )=551.110 E(ELEC)=-14724.429 | | E(HARM)=73.207 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=5.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-12812.795 grad(E)=2.764 E(BOND)=311.495 E(ANGL)=218.357 | | E(DIHE)=663.135 E(IMPR)=93.513 E(VDW )=553.222 E(ELEC)=-14735.610 | | E(HARM)=76.079 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=5.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 444660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12837.042 grad(E)=3.220 E(BOND)=310.996 E(ANGL)=219.459 | | E(DIHE)=661.770 E(IMPR)=94.848 E(VDW )=567.019 E(ELEC)=-14790.991 | | E(HARM)=93.178 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=5.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-12838.560 grad(E)=2.548 E(BOND)=306.344 E(ANGL)=218.211 | | E(DIHE)=662.029 E(IMPR)=94.515 E(VDW )=564.225 E(ELEC)=-14780.128 | | E(HARM)=89.622 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=5.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-12865.641 grad(E)=2.222 E(BOND)=293.406 E(ANGL)=214.670 | | E(DIHE)=660.552 E(IMPR)=95.252 E(VDW )=572.423 E(ELEC)=-14809.786 | | E(HARM)=101.517 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=5.359 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-12867.230 grad(E)=2.785 E(BOND)=294.396 E(ANGL)=214.827 | | E(DIHE)=660.106 E(IMPR)=95.546 E(VDW )=575.082 E(ELEC)=-14819.002 | | E(HARM)=105.451 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=5.351 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12898.997 grad(E)=2.558 E(BOND)=290.025 E(ANGL)=216.038 | | E(DIHE)=658.150 E(IMPR)=96.874 E(VDW )=582.451 E(ELEC)=-14871.345 | | E(HARM)=122.066 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=5.417 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-12899.362 grad(E)=2.842 E(BOND)=291.921 E(ANGL)=216.905 | | E(DIHE)=657.921 E(IMPR)=97.071 E(VDW )=583.409 E(ELEC)=-14877.645 | | E(HARM)=124.196 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=5.450 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12928.692 grad(E)=2.578 E(BOND)=295.994 E(ANGL)=216.977 | | E(DIHE)=655.785 E(IMPR)=98.124 E(VDW )=591.002 E(ELEC)=-14937.934 | | E(HARM)=144.063 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=5.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12928.910 grad(E)=2.365 E(BOND)=293.826 E(ANGL)=216.509 | | E(DIHE)=655.952 E(IMPR)=98.013 E(VDW )=590.343 E(ELEC)=-14933.139 | | E(HARM)=142.393 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=5.806 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12949.804 grad(E)=2.380 E(BOND)=298.324 E(ANGL)=213.625 | | E(DIHE)=654.243 E(IMPR)=98.434 E(VDW )=595.045 E(ELEC)=-14972.393 | | E(HARM)=155.240 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=6.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12949.813 grad(E)=2.431 E(BOND)=298.755 E(ANGL)=213.633 | | E(DIHE)=654.207 E(IMPR)=98.447 E(VDW )=595.153 E(ELEC)=-14973.233 | | E(HARM)=155.527 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=6.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12973.924 grad(E)=2.070 E(BOND)=306.289 E(ANGL)=214.803 | | E(DIHE)=652.062 E(IMPR)=98.621 E(VDW )=600.962 E(ELEC)=-15023.478 | | E(HARM)=169.219 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=6.365 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-12974.468 grad(E)=2.389 E(BOND)=310.147 E(ANGL)=215.778 | | E(DIHE)=651.697 E(IMPR)=98.698 E(VDW )=602.058 E(ELEC)=-15032.258 | | E(HARM)=171.734 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=6.422 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12995.565 grad(E)=2.388 E(BOND)=314.494 E(ANGL)=217.160 | | E(DIHE)=649.552 E(IMPR)=98.874 E(VDW )=609.571 E(ELEC)=-15081.347 | | E(HARM)=188.139 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=6.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-12995.842 grad(E)=2.132 E(BOND)=312.234 E(ANGL)=216.578 | | E(DIHE)=649.765 E(IMPR)=98.828 E(VDW )=608.744 E(ELEC)=-15076.297 | | E(HARM)=186.376 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=6.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13014.954 grad(E)=1.983 E(BOND)=307.808 E(ANGL)=217.484 | | E(DIHE)=647.978 E(IMPR)=99.402 E(VDW )=610.243 E(ELEC)=-15103.781 | | E(HARM)=197.944 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=6.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13015.263 grad(E)=2.248 E(BOND)=308.986 E(ANGL)=218.060 | | E(DIHE)=647.728 E(IMPR)=99.511 E(VDW )=610.517 E(ELEC)=-15107.771 | | E(HARM)=199.695 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=6.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13034.314 grad(E)=1.977 E(BOND)=306.874 E(ANGL)=227.455 | | E(DIHE)=645.401 E(IMPR)=100.174 E(VDW )=610.145 E(ELEC)=-15146.093 | | E(HARM)=213.409 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=6.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4608 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4608 atoms have been selected out of 4608 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1826 atoms have been selected out of 4608 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.39396 -19.54155 5.67413 velocity [A/ps] : 0.01286 -0.01688 -0.01773 ang. mom. [amu A/ps] : -36421.18300 139860.80381 102584.57752 kin. ener. [Kcal/mol] : 0.21060 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.39396 -19.54155 5.67413 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)=-11885.498 E(kin)=1362.225 temperature=99.176 | | Etotal =-13247.723 grad(E)=2.063 E(BOND)=306.874 E(ANGL)=227.455 | | E(DIHE)=645.401 E(IMPR)=100.174 E(VDW )=610.145 E(ELEC)=-15146.093 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=6.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10635.542 E(kin)=1221.753 temperature=88.949 | | Etotal =-11857.295 grad(E)=16.302 E(BOND)=723.231 E(ANGL)=522.688 | | E(DIHE)=644.667 E(IMPR)=129.869 E(VDW )=551.244 E(ELEC)=-14899.181 | | E(HARM)=456.990 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=11.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11094.524 E(kin)=1172.229 temperature=85.343 | | Etotal =-12266.752 grad(E)=13.553 E(BOND)=569.030 E(ANGL)=439.359 | | E(DIHE)=644.763 E(IMPR)=112.615 E(VDW )=615.451 E(ELEC)=-14998.931 | | E(HARM)=339.168 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=9.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=396.766 E(kin)=141.531 temperature=10.304 | | Etotal =318.821 grad(E)=2.303 E(BOND)=72.491 E(ANGL)=66.281 | | E(DIHE)=1.153 E(IMPR)=8.535 E(VDW )=43.185 E(ELEC)=101.226 | | E(HARM)=149.931 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=1.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 445668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10828.277 E(kin)=1401.737 temperature=102.052 | | Etotal =-12230.015 grad(E)=15.524 E(BOND)=568.618 E(ANGL)=544.060 | | E(DIHE)=640.333 E(IMPR)=129.184 E(VDW )=682.245 E(ELEC)=-15218.674 | | E(HARM)=415.206 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=6.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10694.425 E(kin)=1411.674 temperature=102.776 | | Etotal =-12106.100 grad(E)=14.749 E(BOND)=606.821 E(ANGL)=510.190 | | E(DIHE)=640.381 E(IMPR)=130.059 E(VDW )=637.672 E(ELEC)=-15103.182 | | E(HARM)=458.550 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=10.580 | | 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 50 steps ----------------------- | E(kin)+E(total)=64.232 E(kin)=91.091 temperature=6.632 | | Etotal =116.889 grad(E)=1.438 E(BOND)=63.261 E(ANGL)=46.014 | | E(DIHE)=1.592 E(IMPR)=1.681 E(VDW )=35.746 E(ELEC)=101.784 | | E(HARM)=22.447 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=1.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10894.474 E(kin)=1291.951 temperature=94.060 | | Etotal =-12186.426 grad(E)=14.151 E(BOND)=587.926 E(ANGL)=474.775 | | E(DIHE)=642.572 E(IMPR)=121.337 E(VDW )=626.562 E(ELEC)=-15051.057 | | E(HARM)=398.859 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=10.102 | | 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 100 steps ----------------------- | E(kin)+E(total)=347.555 E(kin)=168.813 temperature=12.290 | | Etotal =253.194 grad(E)=2.011 E(BOND)=70.608 E(ANGL)=67.153 | | E(DIHE)=2.595 E(IMPR)=10.673 E(VDW )=41.168 E(ELEC)=114.107 | | E(HARM)=122.697 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 445515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10846.885 E(kin)=1430.555 temperature=104.150 | | Etotal =-12277.440 grad(E)=13.490 E(BOND)=564.674 E(ANGL)=482.739 | | E(DIHE)=647.794 E(IMPR)=129.832 E(VDW )=583.857 E(ELEC)=-15116.006 | | E(HARM)=419.111 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=7.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10852.304 E(kin)=1377.189 temperature=100.265 | | Etotal =-12229.492 grad(E)=14.261 E(BOND)=588.196 E(ANGL)=507.795 | | E(DIHE)=643.771 E(IMPR)=129.639 E(VDW )=643.882 E(ELEC)=-15174.990 | | E(HARM)=419.644 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=10.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.244 E(kin)=72.878 temperature=5.306 | | Etotal =70.025 grad(E)=1.194 E(BOND)=52.205 E(ANGL)=32.273 | | E(DIHE)=2.276 E(IMPR)=1.976 E(VDW )=34.489 E(ELEC)=37.769 | | E(HARM)=2.592 E(CDIH)=0.647 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10880.417 E(kin)=1320.364 temperature=96.128 | | Etotal =-12200.781 grad(E)=14.188 E(BOND)=588.016 E(ANGL)=485.781 | | E(DIHE)=642.972 E(IMPR)=124.105 E(VDW )=632.335 E(ELEC)=-15092.368 | | E(HARM)=405.787 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=10.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=284.560 E(kin)=149.611 temperature=10.892 | | Etotal =211.624 grad(E)=1.781 E(BOND)=65.055 E(ANGL)=59.965 | | E(DIHE)=2.556 E(IMPR)=9.621 E(VDW )=39.913 E(ELEC)=112.112 | | E(HARM)=100.671 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=2.075 | | 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 445168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10889.124 E(kin)=1343.122 temperature=97.785 | | Etotal =-12232.247 grad(E)=14.702 E(BOND)=614.810 E(ANGL)=481.587 | | E(DIHE)=650.737 E(IMPR)=121.379 E(VDW )=602.593 E(ELEC)=-15105.012 | | E(HARM)=388.945 E(CDIH)=3.790 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10862.450 E(kin)=1380.194 temperature=100.484 | | Etotal =-12242.644 grad(E)=14.275 E(BOND)=578.440 E(ANGL)=483.869 | | E(DIHE)=649.581 E(IMPR)=128.737 E(VDW )=615.251 E(ELEC)=-15128.170 | | E(HARM)=417.361 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=9.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.597 E(kin)=52.744 temperature=3.840 | | Etotal =51.034 grad(E)=0.730 E(BOND)=41.867 E(ANGL)=22.574 | | E(DIHE)=1.634 E(IMPR)=2.863 E(VDW )=20.552 E(ELEC)=24.034 | | E(HARM)=10.815 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=1.065 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10875.926 E(kin)=1335.322 temperature=97.217 | | Etotal =-12211.247 grad(E)=14.210 E(BOND)=585.622 E(ANGL)=485.303 | | E(DIHE)=644.624 E(IMPR)=125.263 E(VDW )=628.064 E(ELEC)=-15101.318 | | E(HARM)=408.681 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=9.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=246.616 E(kin)=134.738 temperature=9.809 | | Etotal =185.925 grad(E)=1.586 E(BOND)=60.245 E(ANGL)=53.150 | | E(DIHE)=3.709 E(IMPR)=8.689 E(VDW )=36.811 E(ELEC)=99.053 | | E(HARM)=87.495 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=1.887 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.39141 -19.54346 5.67463 velocity [A/ps] : -0.01579 0.00711 -0.02341 ang. mom. [amu A/ps] : 142634.16302 -62997.37226 -44210.41177 kin. ener. [Kcal/mol] : 0.23352 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: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1826 atoms have been selected out of 4608 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.39141 -19.54346 5.67463 velocity [A/ps] : 0.03740 0.01344 0.01526 ang. mom. [amu A/ps] : 5502.15471 27582.30517-243778.98081 kin. ener. [Kcal/mol] : 0.49893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.39141 -19.54346 5.67463 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)=-9895.183 E(kin)=2726.009 temperature=198.465 | | Etotal =-12621.192 grad(E)=14.404 E(BOND)=614.810 E(ANGL)=481.587 | | E(DIHE)=650.737 E(IMPR)=121.379 E(VDW )=602.593 E(ELEC)=-15105.012 | | E(HARM)=0.000 E(CDIH)=3.790 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 445341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8049.140 E(kin)=2576.347 temperature=187.569 | | Etotal =-10625.487 grad(E)=23.420 E(BOND)=1183.341 E(ANGL)=847.792 | | E(DIHE)=641.253 E(IMPR)=142.726 E(VDW )=564.052 E(ELEC)=-14880.863 | | E(HARM)=855.756 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=13.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8776.935 E(kin)=2444.784 temperature=177.991 | | Etotal =-11221.718 grad(E)=21.298 E(BOND)=989.451 E(ANGL)=749.751 | | E(DIHE)=644.068 E(IMPR)=134.102 E(VDW )=639.590 E(ELEC)=-15047.710 | | E(HARM)=652.673 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=12.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=589.079 E(kin)=163.564 temperature=11.908 | | Etotal =489.983 grad(E)=1.772 E(BOND)=102.643 E(ANGL)=88.125 | | E(DIHE)=4.738 E(IMPR)=6.902 E(VDW )=49.168 E(ELEC)=91.117 | | E(HARM)=288.549 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=2.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8138.157 E(kin)=2768.018 temperature=201.523 | | Etotal =-10906.175 grad(E)=23.648 E(BOND)=1019.874 E(ANGL)=887.635 | | E(DIHE)=631.541 E(IMPR)=130.864 E(VDW )=697.443 E(ELEC)=-15017.978 | | E(HARM)=729.601 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=10.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8057.364 E(kin)=2768.604 temperature=201.566 | | Etotal =-10825.968 grad(E)=22.854 E(BOND)=1077.242 E(ANGL)=858.825 | | E(DIHE)=634.524 E(IMPR)=141.189 E(VDW )=625.541 E(ELEC)=-14965.343 | | E(HARM)=782.771 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=14.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.315 E(kin)=85.844 temperature=6.250 | | Etotal =94.890 grad(E)=0.828 E(BOND)=62.053 E(ANGL)=51.753 | | E(DIHE)=2.708 E(IMPR)=5.258 E(VDW )=45.040 E(ELEC)=66.015 | | E(HARM)=23.400 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=3.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8417.149 E(kin)=2606.694 temperature=189.778 | | Etotal =-11023.843 grad(E)=22.076 E(BOND)=1033.347 E(ANGL)=804.288 | | E(DIHE)=639.296 E(IMPR)=137.646 E(VDW )=632.566 E(ELEC)=-15006.526 | | E(HARM)=717.722 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=13.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=551.010 E(kin)=208.029 temperature=15.145 | | Etotal =404.597 grad(E)=1.587 E(BOND)=95.498 E(ANGL)=90.534 | | E(DIHE)=6.137 E(IMPR)=7.085 E(VDW )=47.670 E(ELEC)=89.589 | | E(HARM)=214.792 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=3.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8115.882 E(kin)=2712.602 temperature=197.489 | | Etotal =-10828.484 grad(E)=22.700 E(BOND)=1086.232 E(ANGL)=785.205 | | E(DIHE)=642.490 E(IMPR)=140.518 E(VDW )=612.360 E(ELEC)=-14878.116 | | E(HARM)=762.113 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=14.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8171.650 E(kin)=2740.728 temperature=199.537 | | Etotal =-10912.378 grad(E)=22.574 E(BOND)=1058.360 E(ANGL)=813.346 | | E(DIHE)=635.970 E(IMPR)=130.871 E(VDW )=663.541 E(ELEC)=-14949.249 | | E(HARM)=716.249 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=13.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.762 E(kin)=83.925 temperature=6.110 | | Etotal =87.047 grad(E)=0.900 E(BOND)=61.729 E(ANGL)=39.542 | | E(DIHE)=4.366 E(IMPR)=2.957 E(VDW )=22.980 E(ELEC)=32.885 | | E(HARM)=27.245 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=2.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8335.316 E(kin)=2651.372 temperature=193.031 | | Etotal =-10986.688 grad(E)=22.242 E(BOND)=1041.684 E(ANGL)=807.307 | | E(DIHE)=638.187 E(IMPR)=135.387 E(VDW )=642.891 E(ELEC)=-14987.434 | | E(HARM)=717.231 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=13.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=464.746 E(kin)=187.592 temperature=13.658 | | Etotal =338.259 grad(E)=1.416 E(BOND)=86.539 E(ANGL)=77.484 | | E(DIHE)=5.825 E(IMPR)=6.825 E(VDW )=43.637 E(ELEC)=80.252 | | E(HARM)=176.082 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=2.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8151.250 E(kin)=2874.934 temperature=209.307 | | Etotal =-11026.184 grad(E)=21.449 E(BOND)=1010.840 E(ANGL)=752.771 | | E(DIHE)=650.769 E(IMPR)=142.247 E(VDW )=669.104 E(ELEC)=-14949.128 | | E(HARM)=677.758 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=15.910 | | 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)=-8106.725 E(kin)=2757.444 temperature=200.754 | | Etotal =-10864.170 grad(E)=22.675 E(BOND)=1065.416 E(ANGL)=808.374 | | E(DIHE)=646.135 E(IMPR)=140.195 E(VDW )=633.862 E(ELEC)=-14911.970 | | E(HARM)=735.379 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=13.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.153 E(kin)=65.893 temperature=4.797 | | Etotal =68.900 grad(E)=0.686 E(BOND)=46.316 E(ANGL)=37.913 | | E(DIHE)=2.955 E(IMPR)=2.809 E(VDW )=28.797 E(ELEC)=56.542 | | E(HARM)=23.153 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=1.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8278.169 E(kin)=2677.890 temperature=194.962 | | Etotal =-10956.059 grad(E)=22.350 E(BOND)=1047.617 E(ANGL)=807.574 | | E(DIHE)=640.174 E(IMPR)=136.589 E(VDW )=640.634 E(ELEC)=-14968.568 | | E(HARM)=721.768 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=13.361 | | 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 200 steps ----------------------- | E(kin)+E(total)=414.564 E(kin)=172.012 temperature=12.523 | | Etotal =299.692 grad(E)=1.287 E(BOND)=79.112 E(ANGL)=69.731 | | E(DIHE)=6.283 E(IMPR)=6.422 E(VDW )=40.629 E(ELEC)=81.837 | | E(HARM)=153.132 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=2.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.39084 -19.53954 5.67423 velocity [A/ps] : 0.02773 -0.02364 0.05495 ang. mom. [amu A/ps] : -90198.38065 -91471.48093 153006.77430 kin. ener. [Kcal/mol] : 1.19678 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: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1826 atoms have been selected out of 4608 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.39084 -19.53954 5.67423 velocity [A/ps] : 0.01062 -0.03308 -0.01201 ang. mom. [amu A/ps] : 9383.40902 151259.50608 342162.80729 kin. ener. [Kcal/mol] : 0.37199 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.39084 -19.53954 5.67423 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)=-7517.385 E(kin)=4186.558 temperature=304.799 | | Etotal =-11703.943 grad(E)=21.023 E(BOND)=1010.840 E(ANGL)=752.771 | | E(DIHE)=650.769 E(IMPR)=142.247 E(VDW )=669.104 E(ELEC)=-14949.128 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=15.910 | | 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 445478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5285.225 E(kin)=3967.918 temperature=288.881 | | Etotal =-9253.143 grad(E)=29.273 E(BOND)=1643.405 E(ANGL)=1149.743 | | E(DIHE)=651.558 E(IMPR)=159.847 E(VDW )=579.093 E(ELEC)=-14585.014 | | E(HARM)=1124.493 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=16.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6193.417 E(kin)=3755.505 temperature=273.417 | | Etotal =-9948.922 grad(E)=27.284 E(BOND)=1418.122 E(ANGL)=1066.881 | | E(DIHE)=647.078 E(IMPR)=146.095 E(VDW )=667.740 E(ELEC)=-14799.801 | | E(HARM)=881.629 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=17.482 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=737.432 E(kin)=206.108 temperature=15.005 | | Etotal =634.412 grad(E)=1.820 E(BOND)=121.902 E(ANGL)=99.192 | | E(DIHE)=3.812 E(IMPR)=10.925 E(VDW )=56.811 E(ELEC)=150.633 | | E(HARM)=373.241 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=2.295 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 445713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5331.237 E(kin)=4082.821 temperature=297.247 | | Etotal =-9414.058 grad(E)=30.127 E(BOND)=1562.872 E(ANGL)=1251.602 | | E(DIHE)=638.199 E(IMPR)=149.099 E(VDW )=744.087 E(ELEC)=-14812.018 | | E(HARM)=1026.942 E(CDIH)=8.352 E(NCS )=0.000 E(NOE )=16.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5253.927 E(kin)=4132.526 temperature=300.865 | | Etotal =-9386.453 grad(E)=29.031 E(BOND)=1557.290 E(ANGL)=1171.603 | | E(DIHE)=644.078 E(IMPR)=149.828 E(VDW )=652.156 E(ELEC)=-14670.405 | | E(HARM)=1086.487 E(CDIH)=6.878 E(NCS )=0.000 E(NOE )=15.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.357 E(kin)=108.245 temperature=7.881 | | Etotal =115.283 grad(E)=1.115 E(BOND)=70.393 E(ANGL)=60.767 | | E(DIHE)=3.175 E(IMPR)=3.504 E(VDW )=48.923 E(ELEC)=81.774 | | E(HARM)=21.029 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=1.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5723.672 E(kin)=3944.016 temperature=287.141 | | Etotal =-9667.687 grad(E)=28.158 E(BOND)=1487.706 E(ANGL)=1119.242 | | E(DIHE)=645.578 E(IMPR)=147.962 E(VDW )=659.948 E(ELEC)=-14735.103 | | E(HARM)=984.058 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=16.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=702.249 E(kin)=250.270 temperature=18.221 | | Etotal =535.702 grad(E)=1.744 E(BOND)=121.448 E(ANGL)=97.507 | | E(DIHE)=3.815 E(IMPR)=8.324 E(VDW )=53.584 E(ELEC)=137.384 | | E(HARM)=283.491 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=2.201 | | 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 446058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5269.272 E(kin)=4152.466 temperature=302.317 | | Etotal =-9421.738 grad(E)=28.581 E(BOND)=1503.799 E(ANGL)=1144.223 | | E(DIHE)=648.187 E(IMPR)=158.333 E(VDW )=661.517 E(ELEC)=-14626.133 | | E(HARM)=1063.472 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=20.006 | | 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)=-5360.184 E(kin)=4110.856 temperature=299.288 | | Etotal =-9471.039 grad(E)=28.766 E(BOND)=1531.939 E(ANGL)=1156.808 | | E(DIHE)=641.864 E(IMPR)=148.908 E(VDW )=685.799 E(ELEC)=-14687.895 | | E(HARM)=1027.190 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=18.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.904 E(kin)=82.559 temperature=6.011 | | Etotal =98.699 grad(E)=0.739 E(BOND)=51.521 E(ANGL)=47.335 | | E(DIHE)=2.490 E(IMPR)=8.570 E(VDW )=36.639 E(ELEC)=56.538 | | E(HARM)=35.589 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=2.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5602.509 E(kin)=3999.629 temperature=291.190 | | Etotal =-9602.138 grad(E)=28.360 E(BOND)=1502.450 E(ANGL)=1131.764 | | E(DIHE)=644.340 E(IMPR)=148.277 E(VDW )=668.565 E(ELEC)=-14719.367 | | E(HARM)=998.435 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=17.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=599.078 E(kin)=224.085 temperature=16.314 | | Etotal =450.731 grad(E)=1.514 E(BOND)=105.606 E(ANGL)=86.016 | | E(DIHE)=3.852 E(IMPR)=8.419 E(VDW )=50.101 E(ELEC)=118.927 | | E(HARM)=233.268 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=2.294 | | 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 445454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5464.271 E(kin)=4207.595 temperature=306.331 | | Etotal =-9671.866 grad(E)=27.633 E(BOND)=1475.638 E(ANGL)=1096.601 | | E(DIHE)=659.404 E(IMPR)=145.787 E(VDW )=663.146 E(ELEC)=-14686.937 | | E(HARM)=953.336 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=15.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5335.198 E(kin)=4154.055 temperature=302.433 | | Etotal =-9489.252 grad(E)=28.795 E(BOND)=1542.245 E(ANGL)=1150.374 | | E(DIHE)=653.107 E(IMPR)=155.044 E(VDW )=651.452 E(ELEC)=-14682.015 | | E(HARM)=1014.764 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=19.462 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.661 E(kin)=53.625 temperature=3.904 | | Etotal =89.629 grad(E)=0.584 E(BOND)=49.159 E(ANGL)=35.355 | | E(DIHE)=3.463 E(IMPR)=6.867 E(VDW )=9.422 E(ELEC)=26.962 | | E(HARM)=40.281 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=3.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5535.681 E(kin)=4038.235 temperature=294.001 | | Etotal =-9573.917 grad(E)=28.469 E(BOND)=1512.399 E(ANGL)=1136.417 | | E(DIHE)=646.532 E(IMPR)=149.969 E(VDW )=664.287 E(ELEC)=-14710.029 | | E(HARM)=1002.517 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=17.665 | | 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 200 steps ----------------------- | E(kin)+E(total)=532.327 E(kin)=207.005 temperature=15.071 | | Etotal =395.938 grad(E)=1.356 E(BOND)=96.258 E(ANGL)=76.984 | | E(DIHE)=5.342 E(IMPR)=8.575 E(VDW )=44.268 E(ELEC)=105.124 | | E(HARM)=203.140 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=2.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.39240 -19.53722 5.67198 velocity [A/ps] : -0.01174 -0.01914 0.02642 ang. mom. [amu A/ps] : 103053.70637 -2480.87622-122212.41311 kin. ener. [Kcal/mol] : 0.33097 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: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1826 atoms have been selected out of 4608 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.39240 -19.53722 5.67198 velocity [A/ps] : 0.03715 0.01034 0.01107 ang. mom. [amu A/ps] : 11783.08420 167437.64847 54753.80768 kin. ener. [Kcal/mol] : 0.44311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.39240 -19.53722 5.67198 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)=-5170.209 E(kin)=5454.994 temperature=397.147 | | Etotal =-10625.203 grad(E)=27.138 E(BOND)=1475.638 E(ANGL)=1096.601 | | E(DIHE)=659.404 E(IMPR)=145.787 E(VDW )=663.146 E(ELEC)=-14686.937 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=15.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2311.103 E(kin)=5361.578 temperature=390.346 | | Etotal =-7672.681 grad(E)=34.089 E(BOND)=2097.952 E(ANGL)=1518.158 | | E(DIHE)=658.830 E(IMPR)=164.829 E(VDW )=502.013 E(ELEC)=-14153.820 | | E(HARM)=1509.595 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=20.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3530.495 E(kin)=5025.529 temperature=365.880 | | Etotal =-8556.024 grad(E)=32.245 E(BOND)=1881.875 E(ANGL)=1389.341 | | E(DIHE)=659.719 E(IMPR)=156.877 E(VDW )=616.354 E(ELEC)=-14426.708 | | E(HARM)=1141.539 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=17.406 | | 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)=936.224 E(kin)=216.575 temperature=15.768 | | Etotal =824.958 grad(E)=1.749 E(BOND)=141.544 E(ANGL)=104.719 | | E(DIHE)=1.926 E(IMPR)=4.198 E(VDW )=70.420 E(ELEC)=185.947 | | E(HARM)=500.402 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=3.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 446327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2483.221 E(kin)=5511.902 temperature=401.290 | | Etotal =-7995.124 grad(E)=34.544 E(BOND)=2017.358 E(ANGL)=1597.766 | | E(DIHE)=649.946 E(IMPR)=168.896 E(VDW )=758.807 E(ELEC)=-14547.630 | | E(HARM)=1326.480 E(CDIH)=22.473 E(NCS )=0.000 E(NOE )=10.779 | | 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)=-2377.670 E(kin)=5528.125 temperature=402.471 | | Etotal =-7905.795 grad(E)=34.119 E(BOND)=2057.579 E(ANGL)=1522.326 | | E(DIHE)=656.353 E(IMPR)=168.379 E(VDW )=613.576 E(ELEC)=-14307.896 | | E(HARM)=1353.149 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=21.401 | | 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)=67.815 E(kin)=92.677 temperature=6.747 | | Etotal =114.806 grad(E)=0.752 E(BOND)=72.487 E(ANGL)=60.096 | | E(DIHE)=3.247 E(IMPR)=5.380 E(VDW )=85.528 E(ELEC)=119.825 | | E(HARM)=44.357 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2954.082 E(kin)=5276.827 temperature=384.175 | | Etotal =-8230.910 grad(E)=33.182 E(BOND)=1969.727 E(ANGL)=1455.833 | | E(DIHE)=658.036 E(IMPR)=162.628 E(VDW )=614.965 E(ELEC)=-14367.302 | | E(HARM)=1247.344 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=19.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=879.095 E(kin)=301.492 temperature=21.950 | | Etotal =672.731 grad(E)=1.640 E(BOND)=142.697 E(ANGL)=108.213 | | E(DIHE)=3.156 E(IMPR)=7.507 E(VDW )=78.351 E(ELEC)=167.321 | | E(HARM)=370.647 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=4.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 446036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2467.704 E(kin)=5428.161 temperature=395.193 | | Etotal =-7895.865 grad(E)=34.223 E(BOND)=2077.332 E(ANGL)=1543.842 | | E(DIHE)=650.786 E(IMPR)=168.021 E(VDW )=583.493 E(ELEC)=-14277.593 | | E(HARM)=1324.441 E(CDIH)=9.913 E(NCS )=0.000 E(NOE )=23.900 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.509 E(kin)=5488.173 temperature=399.562 | | Etotal =-8003.683 grad(E)=33.992 E(BOND)=2035.166 E(ANGL)=1506.382 | | E(DIHE)=647.756 E(IMPR)=161.717 E(VDW )=701.889 E(ELEC)=-14413.353 | | E(HARM)=1324.109 E(CDIH)=9.724 E(NCS )=0.000 E(NOE )=22.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.827 E(kin)=84.851 temperature=6.178 | | Etotal =91.054 grad(E)=0.610 E(BOND)=48.990 E(ANGL)=46.784 | | E(DIHE)=2.093 E(IMPR)=6.874 E(VDW )=66.615 E(ELEC)=93.443 | | E(HARM)=16.199 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=5.465 | | 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)=-2807.891 E(kin)=5347.276 temperature=389.304 | | Etotal =-8155.167 grad(E)=33.452 E(BOND)=1991.540 E(ANGL)=1472.683 | | E(DIHE)=654.609 E(IMPR)=162.325 E(VDW )=643.940 E(ELEC)=-14382.653 | | E(HARM)=1272.932 E(CDIH)=8.878 E(NCS )=0.000 E(NOE )=20.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=747.246 E(kin)=270.045 temperature=19.660 | | Etotal =562.093 grad(E)=1.436 E(BOND)=123.801 E(ANGL)=95.415 | | E(DIHE)=5.620 E(IMPR)=7.315 E(VDW )=85.152 E(ELEC)=148.479 | | E(HARM)=304.931 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=5.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2553.764 E(kin)=5684.552 temperature=413.859 | | Etotal =-8238.316 grad(E)=32.780 E(BOND)=1952.255 E(ANGL)=1430.282 | | E(DIHE)=656.525 E(IMPR)=160.870 E(VDW )=677.721 E(ELEC)=-14404.079 | | E(HARM)=1259.923 E(CDIH)=9.519 E(NCS )=0.000 E(NOE )=18.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2477.630 E(kin)=5514.674 temperature=401.492 | | Etotal =-7992.304 grad(E)=33.966 E(BOND)=2041.885 E(ANGL)=1497.329 | | E(DIHE)=651.848 E(IMPR)=168.593 E(VDW )=614.975 E(ELEC)=-14322.074 | | E(HARM)=1324.640 E(CDIH)=8.421 E(NCS )=0.000 E(NOE )=22.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.118 E(kin)=73.982 temperature=5.386 | | Etotal =86.559 grad(E)=0.630 E(BOND)=52.580 E(ANGL)=48.955 | | E(DIHE)=4.291 E(IMPR)=3.254 E(VDW )=28.322 E(ELEC)=46.352 | | E(HARM)=36.370 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=4.404 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2725.326 E(kin)=5389.126 temperature=392.351 | | Etotal =-8114.452 grad(E)=33.581 E(BOND)=2004.126 E(ANGL)=1478.844 | | E(DIHE)=653.919 E(IMPR)=163.892 E(VDW )=636.699 E(ELEC)=-14367.508 | | E(HARM)=1285.859 E(CDIH)=8.764 E(NCS )=0.000 E(NOE )=20.953 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=662.930 E(kin)=247.620 temperature=18.028 | | Etotal =493.769 grad(E)=1.302 E(BOND)=112.523 E(ANGL)=86.840 | | E(DIHE)=5.452 E(IMPR)=7.081 E(VDW )=76.132 E(ELEC)=133.266 | | E(HARM)=265.649 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38534 -19.53462 5.67069 velocity [A/ps] : -0.01946 0.02223 -0.01044 ang. mom. [amu A/ps] :-262577.79352 -2993.93526-259994.14206 kin. ener. [Kcal/mol] : 0.27022 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: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1826 atoms have been selected out of 4608 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38534 -19.53462 5.67069 velocity [A/ps] : 0.04877 -0.04240 -0.01000 ang. mom. [amu A/ps] : 219584.38222 201309.35136 30552.59956 kin. ener. [Kcal/mol] : 1.17726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38534 -19.53462 5.67069 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)=-2595.372 E(kin)=6902.867 temperature=502.558 | | Etotal =-9498.239 grad(E)=32.260 E(BOND)=1952.255 E(ANGL)=1430.282 | | E(DIHE)=656.525 E(IMPR)=160.870 E(VDW )=677.721 E(ELEC)=-14404.079 | | E(HARM)=0.000 E(CDIH)=9.519 E(NCS )=0.000 E(NOE )=18.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=407.363 E(kin)=6664.488 temperature=485.203 | | Etotal =-6257.125 grad(E)=39.214 E(BOND)=2648.499 E(ANGL)=1820.458 | | E(DIHE)=661.114 E(IMPR)=181.523 E(VDW )=456.950 E(ELEC)=-13851.402 | | E(HARM)=1797.317 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=18.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-904.872 E(kin)=6373.291 temperature=464.003 | | Etotal =-7278.162 grad(E)=36.831 E(BOND)=2361.622 E(ANGL)=1683.423 | | E(DIHE)=653.479 E(IMPR)=170.238 E(VDW )=602.358 E(ELEC)=-14146.630 | | E(HARM)=1363.312 E(CDIH)=12.754 E(NCS )=0.000 E(NOE )=21.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1020.372 E(kin)=237.267 temperature=17.274 | | Etotal =924.150 grad(E)=1.611 E(BOND)=167.485 E(ANGL)=109.376 | | E(DIHE)=3.459 E(IMPR)=8.254 E(VDW )=90.420 E(ELEC)=173.652 | | E(HARM)=608.017 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=3.858 | | 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 446458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=319.296 E(kin)=6787.708 temperature=494.174 | | Etotal =-6468.411 grad(E)=39.101 E(BOND)=2568.086 E(ANGL)=1961.919 | | E(DIHE)=652.642 E(IMPR)=166.682 E(VDW )=738.570 E(ELEC)=-14230.241 | | E(HARM)=1641.997 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=23.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=361.138 E(kin)=6885.515 temperature=501.295 | | Etotal =-6524.377 grad(E)=38.647 E(BOND)=2557.657 E(ANGL)=1833.897 | | E(DIHE)=654.761 E(IMPR)=169.471 E(VDW )=592.267 E(ELEC)=-13982.809 | | E(HARM)=1612.843 E(CDIH)=10.790 E(NCS )=0.000 E(NOE )=26.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.138 E(kin)=80.853 temperature=5.886 | | Etotal =88.984 grad(E)=0.423 E(BOND)=66.367 E(ANGL)=56.040 | | E(DIHE)=2.432 E(IMPR)=3.769 E(VDW )=86.359 E(ELEC)=98.070 | | E(HARM)=61.236 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=4.330 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-271.867 E(kin)=6629.403 temperature=482.649 | | Etotal =-6901.270 grad(E)=37.739 E(BOND)=2459.639 E(ANGL)=1758.660 | | E(DIHE)=654.120 E(IMPR)=169.854 E(VDW )=597.312 E(ELEC)=-14064.720 | | E(HARM)=1488.078 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=24.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=960.593 E(kin)=311.464 temperature=22.676 | | Etotal =756.990 grad(E)=1.487 E(BOND)=160.734 E(ANGL)=114.945 | | E(DIHE)=3.058 E(IMPR)=6.427 E(VDW )=88.557 E(ELEC)=163.082 | | E(HARM)=449.760 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=4.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 446782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=302.944 E(kin)=6945.990 temperature=505.698 | | Etotal =-6643.046 grad(E)=37.729 E(BOND)=2490.876 E(ANGL)=1816.285 | | E(DIHE)=652.542 E(IMPR)=179.046 E(VDW )=599.088 E(ELEC)=-14035.130 | | E(HARM)=1620.477 E(CDIH)=13.506 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=274.772 E(kin)=6870.876 temperature=500.229 | | Etotal =-6596.105 grad(E)=38.490 E(BOND)=2550.995 E(ANGL)=1831.963 | | E(DIHE)=657.323 E(IMPR)=170.251 E(VDW )=665.504 E(ELEC)=-14127.565 | | E(HARM)=1618.788 E(CDIH)=11.006 E(NCS )=0.000 E(NOE )=25.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.532 E(kin)=87.595 temperature=6.377 | | Etotal =94.436 grad(E)=0.710 E(BOND)=52.320 E(ANGL)=54.899 | | E(DIHE)=1.763 E(IMPR)=3.997 E(VDW )=69.431 E(ELEC)=76.824 | | E(HARM)=17.384 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=4.481 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-89.654 E(kin)=6709.894 temperature=488.509 | | Etotal =-6799.548 grad(E)=37.990 E(BOND)=2490.091 E(ANGL)=1783.094 | | E(DIHE)=655.188 E(IMPR)=169.987 E(VDW )=620.043 E(ELEC)=-14085.668 | | E(HARM)=1531.648 E(CDIH)=11.517 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=825.951 E(kin)=283.176 temperature=20.616 | | Etotal =636.938 grad(E)=1.330 E(BOND)=141.388 E(ANGL)=104.914 | | E(DIHE)=3.091 E(IMPR)=5.736 E(VDW )=88.704 E(ELEC)=143.442 | | E(HARM)=372.496 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=4.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=145.009 E(kin)=6971.953 temperature=507.588 | | Etotal =-6826.944 grad(E)=37.603 E(BOND)=2479.623 E(ANGL)=1706.891 | | E(DIHE)=657.326 E(IMPR)=186.463 E(VDW )=618.140 E(ELEC)=-14027.440 | | E(HARM)=1498.595 E(CDIH)=13.951 E(NCS )=0.000 E(NOE )=39.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=240.541 E(kin)=6896.793 temperature=502.116 | | Etotal =-6656.253 grad(E)=38.424 E(BOND)=2538.765 E(ANGL)=1786.464 | | E(DIHE)=651.805 E(IMPR)=184.153 E(VDW )=598.279 E(ELEC)=-14034.521 | | E(HARM)=1583.822 E(CDIH)=10.620 E(NCS )=0.000 E(NOE )=24.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.482 E(kin)=72.830 temperature=5.302 | | Etotal =93.620 grad(E)=0.647 E(BOND)=54.663 E(ANGL)=48.838 | | E(DIHE)=3.897 E(IMPR)=4.965 E(VDW )=15.190 E(ELEC)=33.991 | | E(HARM)=40.804 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=5.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7.105 E(kin)=6756.619 temperature=491.910 | | Etotal =-6763.724 grad(E)=38.098 E(BOND)=2502.260 E(ANGL)=1783.937 | | E(DIHE)=654.342 E(IMPR)=173.528 E(VDW )=614.602 E(ELEC)=-14072.881 | | E(HARM)=1544.691 E(CDIH)=11.292 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=729.898 E(kin)=260.801 temperature=18.987 | | Etotal =557.053 grad(E)=1.211 E(BOND)=127.217 E(ANGL)=94.094 | | E(DIHE)=3.620 E(IMPR)=8.275 E(VDW )=77.768 E(ELEC)=127.322 | | E(HARM)=324.024 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=5.060 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.05074 -0.04636 0.05354 ang. mom. [amu A/ps] : -10383.19242-229883.80633 -17007.71418 kin. ener. [Kcal/mol] : 2.09005 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: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4608 SELRPN: 0 atoms have been selected out of 4608 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.00651 -0.06087 -0.01456 ang. mom. [amu A/ps] :-138824.37812 -67096.68431 289180.40056 kin. ener. [Kcal/mol] : 1.09031 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 12328 exclusions, 4287 interactions(1-4) and 8041 GB exclusions NBONDS: found 445751 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)=-145.241 E(kin)=6865.646 temperature=499.848 | | Etotal =-7010.887 grad(E)=37.144 E(BOND)=2479.623 E(ANGL)=1706.891 | | E(DIHE)=1971.978 E(IMPR)=186.463 E(VDW )=618.140 E(ELEC)=-14027.440 | | E(HARM)=0.000 E(CDIH)=13.951 E(NCS )=0.000 E(NOE )=39.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-163.148 E(kin)=6956.878 temperature=506.490 | | Etotal =-7120.026 grad(E)=36.740 E(BOND)=2333.294 E(ANGL)=1951.533 | | E(DIHE)=1617.251 E(IMPR)=208.788 E(VDW )=484.390 E(ELEC)=-13751.716 | | E(HARM)=0.000 E(CDIH)=9.993 E(NCS )=0.000 E(NOE )=26.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-51.415 E(kin)=6871.256 temperature=500.257 | | Etotal =-6922.671 grad(E)=37.295 E(BOND)=2429.284 E(ANGL)=1908.665 | | E(DIHE)=1768.637 E(IMPR)=207.043 E(VDW )=617.432 E(ELEC)=-13896.083 | | E(HARM)=0.000 E(CDIH)=15.898 E(NCS )=0.000 E(NOE )=26.453 | | 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 50 steps ----------------------- | E(kin)+E(total)=84.251 E(kin)=102.496 temperature=7.462 | | Etotal =129.207 grad(E)=0.603 E(BOND)=65.646 E(ANGL)=61.689 | | E(DIHE)=94.264 E(IMPR)=8.718 E(VDW )=69.208 E(ELEC)=102.521 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=5.294 | | 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 446802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-342.850 E(kin)=6896.632 temperature=502.104 | | Etotal =-7239.482 grad(E)=37.116 E(BOND)=2292.567 E(ANGL)=2062.134 | | E(DIHE)=1570.756 E(IMPR)=218.711 E(VDW )=296.292 E(ELEC)=-13716.535 | | E(HARM)=0.000 E(CDIH)=13.771 E(NCS )=0.000 E(NOE )=22.821 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-286.233 E(kin)=6890.754 temperature=501.676 | | Etotal =-7176.986 grad(E)=36.870 E(BOND)=2367.410 E(ANGL)=1973.280 | | E(DIHE)=1591.148 E(IMPR)=209.848 E(VDW )=357.807 E(ELEC)=-13720.324 | | E(HARM)=0.000 E(CDIH)=15.446 E(NCS )=0.000 E(NOE )=28.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.040 E(kin)=65.951 temperature=4.802 | | Etotal =84.929 grad(E)=0.519 E(BOND)=60.869 E(ANGL)=49.916 | | E(DIHE)=13.250 E(IMPR)=8.910 E(VDW )=55.855 E(ELEC)=34.276 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=5.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-168.824 E(kin)=6881.005 temperature=500.966 | | Etotal =-7049.829 grad(E)=37.082 E(BOND)=2398.347 E(ANGL)=1940.972 | | E(DIHE)=1679.893 E(IMPR)=208.445 E(VDW )=487.619 E(ELEC)=-13808.204 | | E(HARM)=0.000 E(CDIH)=15.672 E(NCS )=0.000 E(NOE )=27.426 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.694 E(kin)=86.733 temperature=6.315 | | Etotal =167.699 grad(E)=0.602 E(BOND)=70.458 E(ANGL)=64.748 | | E(DIHE)=111.383 E(IMPR)=8.925 E(VDW )=144.243 E(ELEC)=116.471 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=5.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-635.557 E(kin)=6857.553 temperature=499.259 | | Etotal =-7493.110 grad(E)=36.934 E(BOND)=2289.343 E(ANGL)=2047.589 | | E(DIHE)=1569.350 E(IMPR)=200.280 E(VDW )=350.375 E(ELEC)=-14004.036 | | E(HARM)=0.000 E(CDIH)=11.515 E(NCS )=0.000 E(NOE )=42.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-493.573 E(kin)=6904.255 temperature=502.659 | | Etotal =-7397.828 grad(E)=36.476 E(BOND)=2337.457 E(ANGL)=1999.571 | | E(DIHE)=1566.135 E(IMPR)=207.854 E(VDW )=349.920 E(ELEC)=-13906.864 | | E(HARM)=0.000 E(CDIH)=13.605 E(NCS )=0.000 E(NOE )=34.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.387 E(kin)=50.524 temperature=3.678 | | Etotal =91.876 grad(E)=0.374 E(BOND)=54.879 E(ANGL)=41.112 | | E(DIHE)=6.548 E(IMPR)=8.214 E(VDW )=35.159 E(ELEC)=107.866 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=4.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-277.074 E(kin)=6888.755 temperature=501.531 | | Etotal =-7165.828 grad(E)=36.880 E(BOND)=2378.050 E(ANGL)=1960.505 | | E(DIHE)=1641.973 E(IMPR)=208.248 E(VDW )=441.720 E(ELEC)=-13841.090 | | E(HARM)=0.000 E(CDIH)=14.983 E(NCS )=0.000 E(NOE )=29.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.935 E(kin)=77.370 temperature=5.633 | | Etotal =220.168 grad(E)=0.608 E(BOND)=71.675 E(ANGL)=64.198 | | E(DIHE)=105.645 E(IMPR)=8.699 E(VDW )=136.001 E(ELEC)=122.821 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=6.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-893.084 E(kin)=6866.682 temperature=499.924 | | Etotal =-7759.766 grad(E)=36.322 E(BOND)=2277.854 E(ANGL)=2017.101 | | E(DIHE)=1563.707 E(IMPR)=222.841 E(VDW )=477.862 E(ELEC)=-14361.684 | | E(HARM)=0.000 E(CDIH)=13.848 E(NCS )=0.000 E(NOE )=28.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-740.480 E(kin)=6898.694 temperature=502.254 | | Etotal =-7639.174 grad(E)=36.233 E(BOND)=2305.737 E(ANGL)=1992.780 | | E(DIHE)=1552.336 E(IMPR)=221.342 E(VDW )=409.569 E(ELEC)=-14170.223 | | E(HARM)=0.000 E(CDIH)=11.888 E(NCS )=0.000 E(NOE )=37.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.886 E(kin)=44.757 temperature=3.258 | | Etotal =97.555 grad(E)=0.317 E(BOND)=49.211 E(ANGL)=41.701 | | E(DIHE)=9.836 E(IMPR)=11.400 E(VDW )=45.332 E(ELEC)=112.039 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=6.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-392.925 E(kin)=6891.240 temperature=501.711 | | Etotal =-7284.165 grad(E)=36.718 E(BOND)=2359.972 E(ANGL)=1968.574 | | E(DIHE)=1619.564 E(IMPR)=211.522 E(VDW )=433.682 E(ELEC)=-13923.374 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=31.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=265.513 E(kin)=70.773 temperature=5.153 | | Etotal =284.157 grad(E)=0.617 E(BOND)=73.749 E(ANGL)=61.000 | | E(DIHE)=99.506 E(IMPR)=11.018 E(VDW )=120.747 E(ELEC)=186.450 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=7.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1133.681 E(kin)=6896.140 temperature=502.068 | | Etotal =-8029.821 grad(E)=35.420 E(BOND)=2227.872 E(ANGL)=1959.712 | | E(DIHE)=1536.666 E(IMPR)=237.396 E(VDW )=402.725 E(ELEC)=-14444.142 | | E(HARM)=0.000 E(CDIH)=11.406 E(NCS )=0.000 E(NOE )=38.543 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1003.455 E(kin)=6896.141 temperature=502.068 | | Etotal =-7899.596 grad(E)=35.905 E(BOND)=2268.427 E(ANGL)=2011.726 | | E(DIHE)=1544.121 E(IMPR)=233.413 E(VDW )=430.876 E(ELEC)=-14431.872 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=27.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.142 E(kin)=53.050 temperature=3.862 | | Etotal =100.957 grad(E)=0.410 E(BOND)=55.864 E(ANGL)=33.446 | | E(DIHE)=9.983 E(IMPR)=4.692 E(VDW )=37.080 E(ELEC)=43.713 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=6.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-515.031 E(kin)=6892.220 temperature=501.783 | | Etotal =-7407.251 grad(E)=36.556 E(BOND)=2341.663 E(ANGL)=1977.204 | | E(DIHE)=1604.475 E(IMPR)=215.900 E(VDW )=433.121 E(ELEC)=-14025.073 | | E(HARM)=0.000 E(CDIH)=14.622 E(NCS )=0.000 E(NOE )=30.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=342.715 E(kin)=67.630 temperature=4.924 | | Etotal =356.701 grad(E)=0.667 E(BOND)=79.474 E(ANGL)=59.148 | | E(DIHE)=94.083 E(IMPR)=13.349 E(VDW )=109.271 E(ELEC)=263.750 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=7.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1071.604 E(kin)=6808.262 temperature=495.670 | | Etotal =-7879.866 grad(E)=36.492 E(BOND)=2338.557 E(ANGL)=2017.290 | | E(DIHE)=1514.282 E(IMPR)=237.903 E(VDW )=474.509 E(ELEC)=-14510.143 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=31.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1103.714 E(kin)=6860.592 temperature=499.480 | | Etotal =-7964.306 grad(E)=35.775 E(BOND)=2256.678 E(ANGL)=2027.123 | | E(DIHE)=1529.464 E(IMPR)=241.947 E(VDW )=458.887 E(ELEC)=-14530.861 | | E(HARM)=0.000 E(CDIH)=17.235 E(NCS )=0.000 E(NOE )=35.219 | | 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)=34.865 E(kin)=41.291 temperature=3.006 | | Etotal =53.346 grad(E)=0.336 E(BOND)=47.222 E(ANGL)=35.443 | | E(DIHE)=15.138 E(IMPR)=8.495 E(VDW )=35.628 E(ELEC)=73.353 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=3.424 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-613.145 E(kin)=6886.949 temperature=501.399 | | Etotal =-7500.094 grad(E)=36.425 E(BOND)=2327.499 E(ANGL)=1985.524 | | E(DIHE)=1591.973 E(IMPR)=220.241 E(VDW )=437.415 E(ELEC)=-14109.371 | | E(HARM)=0.000 E(CDIH)=15.058 E(NCS )=0.000 E(NOE )=31.567 | | 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 300 steps ----------------------- | E(kin)+E(total)=382.377 E(kin)=65.074 temperature=4.738 | | Etotal =386.785 grad(E)=0.688 E(BOND)=81.475 E(ANGL)=58.914 | | E(DIHE)=90.532 E(IMPR)=15.961 E(VDW )=101.261 E(ELEC)=307.242 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=6.798 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1108.377 E(kin)=6897.360 temperature=502.157 | | Etotal =-8005.738 grad(E)=35.772 E(BOND)=2288.512 E(ANGL)=2060.082 | | E(DIHE)=1518.101 E(IMPR)=243.493 E(VDW )=411.671 E(ELEC)=-14578.735 | | E(HARM)=0.000 E(CDIH)=18.833 E(NCS )=0.000 E(NOE )=32.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1091.785 E(kin)=6872.705 temperature=500.362 | | Etotal =-7964.490 grad(E)=35.858 E(BOND)=2252.872 E(ANGL)=2039.147 | | E(DIHE)=1515.886 E(IMPR)=242.039 E(VDW )=466.004 E(ELEC)=-14535.035 | | E(HARM)=0.000 E(CDIH)=22.551 E(NCS )=0.000 E(NOE )=32.046 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.812 E(kin)=37.542 temperature=2.733 | | Etotal =37.870 grad(E)=0.192 E(BOND)=43.140 E(ANGL)=35.964 | | E(DIHE)=8.037 E(IMPR)=7.393 E(VDW )=21.328 E(ELEC)=35.193 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=3.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-681.522 E(kin)=6884.914 temperature=501.251 | | Etotal =-7566.436 grad(E)=36.344 E(BOND)=2316.838 E(ANGL)=1993.185 | | E(DIHE)=1581.104 E(IMPR)=223.355 E(VDW )=441.499 E(ELEC)=-14170.180 | | E(HARM)=0.000 E(CDIH)=16.128 E(NCS )=0.000 E(NOE )=31.635 | | 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 350 steps ----------------------- | E(kin)+E(total)=391.674 E(kin)=62.095 temperature=4.521 | | Etotal =393.502 grad(E)=0.671 E(BOND)=81.472 E(ANGL)=59.261 | | E(DIHE)=87.996 E(IMPR)=16.863 E(VDW )=94.626 E(ELEC)=321.365 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=6.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1295.194 E(kin)=6916.054 temperature=503.518 | | Etotal =-8211.248 grad(E)=35.423 E(BOND)=2282.912 E(ANGL)=1947.846 | | E(DIHE)=1532.929 E(IMPR)=243.192 E(VDW )=469.483 E(ELEC)=-14727.763 | | E(HARM)=0.000 E(CDIH)=14.359 E(NCS )=0.000 E(NOE )=25.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1235.962 E(kin)=6890.947 temperature=501.690 | | Etotal =-8126.909 grad(E)=35.681 E(BOND)=2233.492 E(ANGL)=2019.357 | | E(DIHE)=1536.550 E(IMPR)=236.551 E(VDW )=418.141 E(ELEC)=-14623.892 | | E(HARM)=0.000 E(CDIH)=22.142 E(NCS )=0.000 E(NOE )=30.750 | | 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)=57.855 E(kin)=30.912 temperature=2.251 | | Etotal =51.551 grad(E)=0.200 E(BOND)=52.186 E(ANGL)=28.729 | | E(DIHE)=12.037 E(IMPR)=5.548 E(VDW )=19.771 E(ELEC)=52.573 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=5.465 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-750.827 E(kin)=6885.668 temperature=501.306 | | Etotal =-7636.495 grad(E)=36.262 E(BOND)=2306.420 E(ANGL)=1996.456 | | E(DIHE)=1575.535 E(IMPR)=225.005 E(VDW )=438.580 E(ELEC)=-14226.894 | | E(HARM)=0.000 E(CDIH)=16.880 E(NCS )=0.000 E(NOE )=31.525 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=410.211 E(kin)=59.138 temperature=4.305 | | Etotal =412.527 grad(E)=0.669 E(BOND)=83.116 E(ANGL)=57.018 | | E(DIHE)=83.730 E(IMPR)=16.483 E(VDW )=89.125 E(ELEC)=336.492 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=6.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1268.799 E(kin)=6835.749 temperature=497.672 | | Etotal =-8104.549 grad(E)=35.342 E(BOND)=2268.178 E(ANGL)=2006.924 | | E(DIHE)=1525.825 E(IMPR)=247.485 E(VDW )=405.046 E(ELEC)=-14611.498 | | E(HARM)=0.000 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=36.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1277.303 E(kin)=6862.177 temperature=499.596 | | Etotal =-8139.480 grad(E)=35.620 E(BOND)=2236.432 E(ANGL)=1994.035 | | E(DIHE)=1523.230 E(IMPR)=245.225 E(VDW )=466.039 E(ELEC)=-14655.107 | | E(HARM)=0.000 E(CDIH)=18.245 E(NCS )=0.000 E(NOE )=32.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.096 E(kin)=31.513 temperature=2.294 | | Etotal =32.043 grad(E)=0.239 E(BOND)=36.944 E(ANGL)=34.007 | | E(DIHE)=5.436 E(IMPR)=3.345 E(VDW )=19.151 E(ELEC)=42.255 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=5.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-809.324 E(kin)=6883.058 temperature=501.116 | | Etotal =-7692.382 grad(E)=36.190 E(BOND)=2298.643 E(ANGL)=1996.187 | | E(DIHE)=1569.723 E(IMPR)=227.251 E(VDW )=441.631 E(ELEC)=-14274.473 | | E(HARM)=0.000 E(CDIH)=17.032 E(NCS )=0.000 E(NOE )=31.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=420.672 E(kin)=57.215 temperature=4.165 | | Etotal =419.965 grad(E)=0.667 E(BOND)=82.317 E(ANGL)=54.944 | | E(DIHE)=80.655 E(IMPR)=16.827 E(VDW )=84.711 E(ELEC)=344.898 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=6.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1384.000 E(kin)=6920.501 temperature=503.842 | | Etotal =-8304.502 grad(E)=35.104 E(BOND)=2244.272 E(ANGL)=1933.973 | | E(DIHE)=1537.553 E(IMPR)=250.810 E(VDW )=412.353 E(ELEC)=-14729.205 | | E(HARM)=0.000 E(CDIH)=12.655 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1277.599 E(kin)=6883.982 temperature=501.183 | | Etotal =-8161.580 grad(E)=35.578 E(BOND)=2233.938 E(ANGL)=1979.347 | | E(DIHE)=1524.035 E(IMPR)=235.433 E(VDW )=352.304 E(ELEC)=-14534.643 | | E(HARM)=0.000 E(CDIH)=20.382 E(NCS )=0.000 E(NOE )=27.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.619 E(kin)=40.599 temperature=2.956 | | Etotal =72.328 grad(E)=0.260 E(BOND)=45.728 E(ANGL)=33.534 | | E(DIHE)=7.700 E(IMPR)=11.055 E(VDW )=31.680 E(ELEC)=82.542 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=4.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-856.152 E(kin)=6883.150 temperature=501.123 | | Etotal =-7739.302 grad(E)=36.129 E(BOND)=2292.173 E(ANGL)=1994.503 | | E(DIHE)=1565.154 E(IMPR)=228.069 E(VDW )=432.698 E(ELEC)=-14300.490 | | E(HARM)=0.000 E(CDIH)=17.367 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 500 steps ----------------------- | E(kin)+E(total)=423.380 E(kin)=55.777 temperature=4.061 | | Etotal =423.167 grad(E)=0.664 E(BOND)=81.758 E(ANGL)=53.432 | | E(DIHE)=77.772 E(IMPR)=16.525 E(VDW )=85.305 E(ELEC)=337.391 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=6.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1287.644 E(kin)=6891.585 temperature=501.737 | | Etotal =-8179.230 grad(E)=35.660 E(BOND)=2300.292 E(ANGL)=1954.150 | | E(DIHE)=1502.781 E(IMPR)=242.378 E(VDW )=442.788 E(ELEC)=-14679.765 | | E(HARM)=0.000 E(CDIH)=23.891 E(NCS )=0.000 E(NOE )=34.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1366.156 E(kin)=6856.011 temperature=499.147 | | Etotal =-8222.167 grad(E)=35.491 E(BOND)=2223.586 E(ANGL)=2002.142 | | E(DIHE)=1519.677 E(IMPR)=235.616 E(VDW )=445.426 E(ELEC)=-14697.050 | | E(HARM)=0.000 E(CDIH)=17.008 E(NCS )=0.000 E(NOE )=31.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.492 E(kin)=46.916 temperature=3.416 | | Etotal =69.574 grad(E)=0.477 E(BOND)=51.740 E(ANGL)=34.019 | | E(DIHE)=11.815 E(IMPR)=7.847 E(VDW )=25.629 E(ELEC)=47.609 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=4.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-902.516 E(kin)=6880.683 temperature=500.943 | | Etotal =-7783.199 grad(E)=36.071 E(BOND)=2285.938 E(ANGL)=1995.198 | | E(DIHE)=1561.020 E(IMPR)=228.755 E(VDW )=433.855 E(ELEC)=-14336.541 | | E(HARM)=0.000 E(CDIH)=17.334 E(NCS )=0.000 E(NOE )=31.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=429.669 E(kin)=55.581 temperature=4.047 | | Etotal =427.200 grad(E)=0.675 E(BOND)=81.907 E(ANGL)=52.014 | | E(DIHE)=75.380 E(IMPR)=16.079 E(VDW )=81.783 E(ELEC)=341.595 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=6.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 511500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1415.241 E(kin)=6822.959 temperature=496.740 | | Etotal =-8238.200 grad(E)=35.950 E(BOND)=2240.528 E(ANGL)=1982.578 | | E(DIHE)=1509.301 E(IMPR)=227.810 E(VDW )=447.484 E(ELEC)=-14697.608 | | E(HARM)=0.000 E(CDIH)=22.731 E(NCS )=0.000 E(NOE )=28.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1374.786 E(kin)=6883.433 temperature=501.143 | | Etotal =-8258.219 grad(E)=35.443 E(BOND)=2222.814 E(ANGL)=1964.345 | | E(DIHE)=1513.622 E(IMPR)=232.515 E(VDW )=461.537 E(ELEC)=-14704.880 | | E(HARM)=0.000 E(CDIH)=18.096 E(NCS )=0.000 E(NOE )=33.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.494 E(kin)=40.836 temperature=2.973 | | Etotal =53.135 grad(E)=0.325 E(BOND)=38.783 E(ANGL)=45.238 | | E(DIHE)=6.432 E(IMPR)=11.441 E(VDW )=17.151 E(ELEC)=42.580 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-941.872 E(kin)=6880.912 temperature=500.960 | | Etotal =-7822.784 grad(E)=36.019 E(BOND)=2280.677 E(ANGL)=1992.627 | | E(DIHE)=1557.070 E(IMPR)=229.069 E(VDW )=436.162 E(ELEC)=-14367.236 | | E(HARM)=0.000 E(CDIH)=17.398 E(NCS )=0.000 E(NOE )=31.450 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=431.779 E(kin)=54.510 temperature=3.969 | | Etotal =429.842 grad(E)=0.675 E(BOND)=81.114 E(ANGL)=52.185 | | E(DIHE)=73.374 E(IMPR)=15.779 E(VDW )=78.830 E(ELEC)=342.751 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=5.936 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1391.914 E(kin)=6829.305 temperature=497.202 | | Etotal =-8221.219 grad(E)=35.911 E(BOND)=2227.531 E(ANGL)=2057.595 | | E(DIHE)=1511.068 E(IMPR)=243.640 E(VDW )=332.606 E(ELEC)=-14646.625 | | E(HARM)=0.000 E(CDIH)=29.401 E(NCS )=0.000 E(NOE )=23.565 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1392.942 E(kin)=6864.807 temperature=499.787 | | Etotal =-8257.749 grad(E)=35.444 E(BOND)=2206.111 E(ANGL)=1990.790 | | E(DIHE)=1505.199 E(IMPR)=244.036 E(VDW )=393.724 E(ELEC)=-14647.807 | | E(HARM)=0.000 E(CDIH)=23.689 E(NCS )=0.000 E(NOE )=26.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.283 E(kin)=44.666 temperature=3.252 | | Etotal =46.453 grad(E)=0.341 E(BOND)=42.304 E(ANGL)=31.239 | | E(DIHE)=7.708 E(IMPR)=12.011 E(VDW )=30.533 E(ELEC)=43.604 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=3.115 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-976.569 E(kin)=6879.673 temperature=500.869 | | Etotal =-7856.243 grad(E)=35.975 E(BOND)=2274.941 E(ANGL)=1992.485 | | E(DIHE)=1553.080 E(IMPR)=230.220 E(VDW )=432.897 E(ELEC)=-14388.818 | | E(HARM)=0.000 E(CDIH)=17.882 E(NCS )=0.000 E(NOE )=31.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=431.935 E(kin)=53.988 temperature=3.931 | | Etotal =429.128 grad(E)=0.673 E(BOND)=81.276 E(ANGL)=50.883 | | E(DIHE)=71.870 E(IMPR)=16.026 E(VDW )=77.043 E(ELEC)=337.901 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=5.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1524.766 E(kin)=6928.138 temperature=504.398 | | Etotal =-8452.903 grad(E)=34.930 E(BOND)=2121.976 E(ANGL)=1952.128 | | E(DIHE)=1481.969 E(IMPR)=226.792 E(VDW )=320.240 E(ELEC)=-14595.750 | | E(HARM)=0.000 E(CDIH)=13.189 E(NCS )=0.000 E(NOE )=26.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1470.206 E(kin)=6885.992 temperature=501.329 | | Etotal =-8356.198 grad(E)=35.223 E(BOND)=2193.750 E(ANGL)=1956.096 | | E(DIHE)=1486.927 E(IMPR)=235.484 E(VDW )=329.526 E(ELEC)=-14606.878 | | E(HARM)=0.000 E(CDIH)=18.529 E(NCS )=0.000 E(NOE )=30.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.137 E(kin)=46.369 temperature=3.376 | | Etotal =50.486 grad(E)=0.315 E(BOND)=49.989 E(ANGL)=29.486 | | E(DIHE)=11.658 E(IMPR)=11.082 E(VDW )=17.736 E(ELEC)=34.866 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=4.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1011.829 E(kin)=6880.125 temperature=500.902 | | Etotal =-7891.954 grad(E)=35.921 E(BOND)=2269.142 E(ANGL)=1989.886 | | E(DIHE)=1548.355 E(IMPR)=230.596 E(VDW )=425.514 E(ELEC)=-14404.394 | | E(HARM)=0.000 E(CDIH)=17.928 E(NCS )=0.000 E(NOE )=31.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=435.275 E(kin)=53.504 temperature=3.895 | | Etotal =433.311 grad(E)=0.682 E(BOND)=82.157 E(ANGL)=50.538 | | E(DIHE)=71.388 E(IMPR)=15.783 E(VDW )=79.012 E(ELEC)=330.548 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=5.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1555.667 E(kin)=6797.638 temperature=494.897 | | Etotal =-8353.305 grad(E)=35.472 E(BOND)=2230.571 E(ANGL)=1906.982 | | E(DIHE)=1473.925 E(IMPR)=226.663 E(VDW )=226.870 E(ELEC)=-14462.193 | | E(HARM)=0.000 E(CDIH)=13.472 E(NCS )=0.000 E(NOE )=30.406 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1524.018 E(kin)=6869.272 temperature=500.112 | | Etotal =-8393.290 grad(E)=35.173 E(BOND)=2181.891 E(ANGL)=1918.717 | | E(DIHE)=1492.115 E(IMPR)=226.433 E(VDW )=286.058 E(ELEC)=-14543.074 | | E(HARM)=0.000 E(CDIH)=17.217 E(NCS )=0.000 E(NOE )=27.354 | | 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)=14.793 E(kin)=39.397 temperature=2.868 | | Etotal =42.047 grad(E)=0.289 E(BOND)=42.898 E(ANGL)=34.969 | | E(DIHE)=8.755 E(IMPR)=8.434 E(VDW )=46.330 E(ELEC)=49.223 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=4.037 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1045.975 E(kin)=6879.401 temperature=500.850 | | Etotal =-7925.376 grad(E)=35.871 E(BOND)=2263.325 E(ANGL)=1985.141 | | E(DIHE)=1544.605 E(IMPR)=230.319 E(VDW )=416.217 E(ELEC)=-14413.639 | | E(HARM)=0.000 E(CDIH)=17.880 E(NCS )=0.000 E(NOE )=30.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=439.513 E(kin)=52.751 temperature=3.840 | | Etotal =437.033 grad(E)=0.689 E(BOND)=83.043 E(ANGL)=52.730 | | E(DIHE)=70.416 E(IMPR)=15.438 E(VDW )=84.735 E(ELEC)=321.460 | | E(HARM)=0.000 E(CDIH)=5.534 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 528421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1577.598 E(kin)=6878.432 temperature=500.779 | | Etotal =-8456.031 grad(E)=34.873 E(BOND)=2131.782 E(ANGL)=1993.967 | | E(DIHE)=1490.925 E(IMPR)=231.479 E(VDW )=309.237 E(ELEC)=-14666.738 | | E(HARM)=0.000 E(CDIH)=15.880 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1565.083 E(kin)=6870.761 temperature=500.221 | | Etotal =-8435.844 grad(E)=35.113 E(BOND)=2178.061 E(ANGL)=1952.750 | | E(DIHE)=1484.124 E(IMPR)=235.165 E(VDW )=214.564 E(ELEC)=-14544.891 | | E(HARM)=0.000 E(CDIH)=14.523 E(NCS )=0.000 E(NOE )=29.860 | | 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)=33.233 E(kin)=37.779 temperature=2.750 | | Etotal =47.316 grad(E)=0.192 E(BOND)=44.805 E(ANGL)=30.120 | | E(DIHE)=6.717 E(IMPR)=5.443 E(VDW )=33.667 E(ELEC)=69.827 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=6.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1078.419 E(kin)=6878.861 temperature=500.810 | | Etotal =-7957.280 grad(E)=35.824 E(BOND)=2257.996 E(ANGL)=1983.117 | | E(DIHE)=1540.825 E(IMPR)=230.621 E(VDW )=403.613 E(ELEC)=-14421.843 | | E(HARM)=0.000 E(CDIH)=17.671 E(NCS )=0.000 E(NOE )=30.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=443.798 E(kin)=51.984 temperature=3.785 | | Etotal =440.986 grad(E)=0.694 E(BOND)=83.765 E(ANGL)=52.200 | | E(DIHE)=69.754 E(IMPR)=15.055 E(VDW )=95.837 E(ELEC)=313.356 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=5.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1559.187 E(kin)=6914.790 temperature=503.426 | | Etotal =-8473.978 grad(E)=34.991 E(BOND)=2217.253 E(ANGL)=1958.474 | | E(DIHE)=1491.397 E(IMPR)=215.593 E(VDW )=350.303 E(ELEC)=-14749.823 | | E(HARM)=0.000 E(CDIH)=20.833 E(NCS )=0.000 E(NOE )=21.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1556.536 E(kin)=6867.153 temperature=499.958 | | Etotal =-8423.689 grad(E)=35.117 E(BOND)=2183.918 E(ANGL)=1996.332 | | E(DIHE)=1500.176 E(IMPR)=230.599 E(VDW )=314.837 E(ELEC)=-14695.164 | | E(HARM)=0.000 E(CDIH)=15.938 E(NCS )=0.000 E(NOE )=29.675 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.613 E(kin)=37.900 temperature=2.759 | | Etotal =47.132 grad(E)=0.149 E(BOND)=44.269 E(ANGL)=34.307 | | E(DIHE)=7.581 E(IMPR)=9.359 E(VDW )=34.847 E(ELEC)=40.861 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=5.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1106.544 E(kin)=6878.172 temperature=500.760 | | Etotal =-7984.716 grad(E)=35.782 E(BOND)=2253.639 E(ANGL)=1983.894 | | E(DIHE)=1538.434 E(IMPR)=230.620 E(VDW )=398.391 E(ELEC)=-14437.920 | | E(HARM)=0.000 E(CDIH)=17.569 E(NCS )=0.000 E(NOE )=30.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=445.077 E(kin)=51.336 temperature=3.738 | | Etotal =441.818 grad(E)=0.694 E(BOND)=83.803 E(ANGL)=51.415 | | E(DIHE)=68.369 E(IMPR)=14.781 E(VDW )=95.667 E(ELEC)=310.886 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=5.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1556.265 E(kin)=6945.532 temperature=505.664 | | Etotal =-8501.797 grad(E)=35.080 E(BOND)=2157.462 E(ANGL)=1940.008 | | E(DIHE)=1496.345 E(IMPR)=229.184 E(VDW )=376.397 E(ELEC)=-14751.233 | | E(HARM)=0.000 E(CDIH)=21.199 E(NCS )=0.000 E(NOE )=28.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1566.614 E(kin)=6868.140 temperature=500.030 | | Etotal =-8434.754 grad(E)=35.071 E(BOND)=2179.644 E(ANGL)=2005.013 | | E(DIHE)=1498.925 E(IMPR)=232.468 E(VDW )=341.744 E(ELEC)=-14733.707 | | E(HARM)=0.000 E(CDIH)=17.011 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.980 E(kin)=58.394 temperature=4.251 | | Etotal =71.035 grad(E)=0.257 E(BOND)=52.900 E(ANGL)=42.181 | | E(DIHE)=8.722 E(IMPR)=7.116 E(VDW )=16.877 E(ELEC)=50.084 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=6.597 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1132.103 E(kin)=6877.615 temperature=500.720 | | Etotal =-8009.718 grad(E)=35.743 E(BOND)=2249.528 E(ANGL)=1985.068 | | E(DIHE)=1536.239 E(IMPR)=230.723 E(VDW )=395.244 E(ELEC)=-14454.353 | | E(HARM)=0.000 E(CDIH)=17.538 E(NCS )=0.000 E(NOE )=30.295 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=445.339 E(kin)=51.805 temperature=3.772 | | Etotal =441.889 grad(E)=0.697 E(BOND)=84.116 E(ANGL)=51.175 | | E(DIHE)=67.088 E(IMPR)=14.468 E(VDW )=93.957 E(ELEC)=309.856 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1599.005 E(kin)=6889.615 temperature=501.593 | | Etotal =-8488.620 grad(E)=35.088 E(BOND)=2141.124 E(ANGL)=1939.233 | | E(DIHE)=1480.351 E(IMPR)=225.952 E(VDW )=376.051 E(ELEC)=-14701.782 | | E(HARM)=0.000 E(CDIH)=13.785 E(NCS )=0.000 E(NOE )=36.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1601.505 E(kin)=6872.014 temperature=500.312 | | Etotal =-8473.519 grad(E)=35.045 E(BOND)=2178.350 E(ANGL)=1940.383 | | E(DIHE)=1492.576 E(IMPR)=233.604 E(VDW )=403.402 E(ELEC)=-14761.387 | | E(HARM)=0.000 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=24.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.066 E(kin)=40.603 temperature=2.956 | | Etotal =41.770 grad(E)=0.209 E(BOND)=60.332 E(ANGL)=24.735 | | E(DIHE)=11.589 E(IMPR)=4.813 E(VDW )=30.823 E(ELEC)=68.687 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=4.597 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1156.809 E(kin)=6877.320 temperature=500.698 | | Etotal =-8034.129 grad(E)=35.706 E(BOND)=2245.782 E(ANGL)=1982.716 | | E(DIHE)=1533.941 E(IMPR)=230.874 E(VDW )=395.673 E(ELEC)=-14470.513 | | E(HARM)=0.000 E(CDIH)=17.427 E(NCS )=0.000 E(NOE )=29.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=445.983 E(kin)=51.292 temperature=3.734 | | Etotal =442.500 grad(E)=0.697 E(BOND)=84.541 E(ANGL)=51.116 | | E(DIHE)=66.076 E(IMPR)=14.140 E(VDW )=91.742 E(ELEC)=309.687 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=6.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1754.364 E(kin)=6856.670 temperature=499.195 | | Etotal =-8611.034 grad(E)=35.127 E(BOND)=2072.169 E(ANGL)=2004.333 | | E(DIHE)=1467.933 E(IMPR)=245.286 E(VDW )=324.255 E(ELEC)=-14758.875 | | E(HARM)=0.000 E(CDIH)=12.431 E(NCS )=0.000 E(NOE )=21.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1727.440 E(kin)=6886.498 temperature=501.366 | | Etotal =-8613.938 grad(E)=34.873 E(BOND)=2153.521 E(ANGL)=1938.720 | | E(DIHE)=1467.005 E(IMPR)=226.134 E(VDW )=330.551 E(ELEC)=-14774.201 | | E(HARM)=0.000 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=31.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.217 E(kin)=55.093 temperature=4.011 | | Etotal =57.905 grad(E)=0.302 E(BOND)=49.729 E(ANGL)=45.690 | | E(DIHE)=8.618 E(IMPR)=10.612 E(VDW )=24.841 E(ELEC)=52.092 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=6.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1185.340 E(kin)=6877.779 temperature=500.731 | | Etotal =-8063.119 grad(E)=35.664 E(BOND)=2241.169 E(ANGL)=1980.516 | | E(DIHE)=1530.594 E(IMPR)=230.637 E(VDW )=392.417 E(ELEC)=-14485.697 | | E(HARM)=0.000 E(CDIH)=17.182 E(NCS )=0.000 E(NOE )=30.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=452.282 E(kin)=51.527 temperature=3.751 | | Etotal =449.613 grad(E)=0.707 E(BOND)=85.545 E(ANGL)=51.754 | | E(DIHE)=66.062 E(IMPR)=14.023 E(VDW )=90.709 E(ELEC)=309.236 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=6.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1656.198 E(kin)=6855.039 temperature=499.076 | | Etotal =-8511.237 grad(E)=34.970 E(BOND)=2112.129 E(ANGL)=1911.550 | | E(DIHE)=1487.803 E(IMPR)=220.835 E(VDW )=306.385 E(ELEC)=-14586.383 | | E(HARM)=0.000 E(CDIH)=15.903 E(NCS )=0.000 E(NOE )=20.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1743.874 E(kin)=6855.158 temperature=499.085 | | Etotal =-8599.032 grad(E)=34.844 E(BOND)=2148.846 E(ANGL)=1938.356 | | E(DIHE)=1479.858 E(IMPR)=236.328 E(VDW )=301.191 E(ELEC)=-14743.694 | | E(HARM)=0.000 E(CDIH)=15.416 E(NCS )=0.000 E(NOE )=24.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.066 E(kin)=32.352 temperature=2.355 | | Etotal =54.891 grad(E)=0.192 E(BOND)=48.813 E(ANGL)=25.723 | | E(DIHE)=4.952 E(IMPR)=6.006 E(VDW )=15.754 E(ELEC)=67.967 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=2.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1211.937 E(kin)=6876.702 temperature=500.653 | | Etotal =-8088.639 grad(E)=35.625 E(BOND)=2236.772 E(ANGL)=1978.508 | | E(DIHE)=1528.178 E(IMPR)=230.908 E(VDW )=388.073 E(ELEC)=-14497.983 | | E(HARM)=0.000 E(CDIH)=17.098 E(NCS )=0.000 E(NOE )=29.805 | | 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 1050 steps ----------------------- | E(kin)+E(total)=457.189 E(kin)=51.006 temperature=3.713 | | Etotal =453.535 grad(E)=0.713 E(BOND)=86.426 E(ANGL)=51.605 | | E(DIHE)=65.378 E(IMPR)=13.801 E(VDW )=90.695 E(ELEC)=307.103 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1744.332 E(kin)=6812.375 temperature=495.970 | | Etotal =-8556.707 grad(E)=35.189 E(BOND)=2145.383 E(ANGL)=1921.559 | | E(DIHE)=1473.077 E(IMPR)=236.775 E(VDW )=172.654 E(ELEC)=-14548.666 | | E(HARM)=0.000 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=31.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1688.510 E(kin)=6878.194 temperature=500.762 | | Etotal =-8566.705 grad(E)=34.973 E(BOND)=2162.902 E(ANGL)=1921.152 | | E(DIHE)=1475.146 E(IMPR)=239.286 E(VDW )=252.940 E(ELEC)=-14665.577 | | E(HARM)=0.000 E(CDIH)=16.867 E(NCS )=0.000 E(NOE )=30.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.546 E(kin)=39.868 temperature=2.903 | | Etotal =45.095 grad(E)=0.200 E(BOND)=50.001 E(ANGL)=34.360 | | E(DIHE)=6.372 E(IMPR)=13.782 E(VDW )=55.574 E(ELEC)=64.461 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=6.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1233.599 E(kin)=6876.770 temperature=500.658 | | Etotal =-8110.369 grad(E)=35.596 E(BOND)=2233.415 E(ANGL)=1975.901 | | E(DIHE)=1525.768 E(IMPR)=231.289 E(VDW )=381.931 E(ELEC)=-14505.601 | | E(HARM)=0.000 E(CDIH)=17.087 E(NCS )=0.000 E(NOE )=29.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=457.605 E(kin)=50.554 temperature=3.681 | | Etotal =454.261 grad(E)=0.711 E(BOND)=86.489 E(ANGL)=52.330 | | E(DIHE)=64.838 E(IMPR)=13.910 E(VDW )=93.725 E(ELEC)=302.379 | | E(HARM)=0.000 E(CDIH)=5.398 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 | ------------------------------------------------------------------------------- NBONDS: found 544590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1669.036 E(kin)=6823.927 temperature=496.811 | | Etotal =-8492.963 grad(E)=35.297 E(BOND)=2190.168 E(ANGL)=1882.935 | | E(DIHE)=1506.669 E(IMPR)=209.606 E(VDW )=164.312 E(ELEC)=-14481.877 | | E(HARM)=0.000 E(CDIH)=16.336 E(NCS )=0.000 E(NOE )=18.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1663.813 E(kin)=6859.386 temperature=499.392 | | Etotal =-8523.198 grad(E)=35.026 E(BOND)=2159.020 E(ANGL)=1896.955 | | E(DIHE)=1473.532 E(IMPR)=220.418 E(VDW )=190.766 E(ELEC)=-14507.238 | | E(HARM)=0.000 E(CDIH)=14.464 E(NCS )=0.000 E(NOE )=28.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.343 E(kin)=51.765 temperature=3.769 | | Etotal =57.081 grad(E)=0.279 E(BOND)=42.788 E(ANGL)=22.292 | | E(DIHE)=14.847 E(IMPR)=8.391 E(VDW )=23.736 E(ELEC)=41.491 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=4.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1252.304 E(kin)=6876.014 temperature=500.603 | | Etotal =-8128.318 grad(E)=35.571 E(BOND)=2230.180 E(ANGL)=1972.469 | | E(DIHE)=1523.497 E(IMPR)=230.817 E(VDW )=373.619 E(ELEC)=-14505.672 | | E(HARM)=0.000 E(CDIH)=16.973 E(NCS )=0.000 E(NOE )=29.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=456.150 E(kin)=50.732 temperature=3.693 | | Etotal =452.339 grad(E)=0.707 E(BOND)=86.399 E(ANGL)=53.853 | | E(DIHE)=64.375 E(IMPR)=13.894 E(VDW )=99.733 E(ELEC)=295.859 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=6.119 | | 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 544967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1634.058 E(kin)=6864.491 temperature=499.764 | | Etotal =-8498.550 grad(E)=34.811 E(BOND)=2143.036 E(ANGL)=1950.974 | | E(DIHE)=1472.500 E(IMPR)=223.725 E(VDW )=291.779 E(ELEC)=-14614.010 | | E(HARM)=0.000 E(CDIH)=7.879 E(NCS )=0.000 E(NOE )=25.567 | | 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)=-1640.445 E(kin)=6862.438 temperature=499.615 | | Etotal =-8502.884 grad(E)=35.110 E(BOND)=2164.650 E(ANGL)=1907.867 | | E(DIHE)=1489.862 E(IMPR)=218.617 E(VDW )=259.556 E(ELEC)=-14579.359 | | E(HARM)=0.000 E(CDIH)=10.615 E(NCS )=0.000 E(NOE )=25.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.183 E(kin)=43.909 temperature=3.197 | | Etotal =43.978 grad(E)=0.224 E(BOND)=49.463 E(ANGL)=31.818 | | E(DIHE)=9.705 E(IMPR)=6.635 E(VDW )=35.920 E(ELEC)=44.763 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=5.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1268.477 E(kin)=6875.448 temperature=500.562 | | Etotal =-8143.925 grad(E)=35.552 E(BOND)=2227.450 E(ANGL)=1969.777 | | E(DIHE)=1522.095 E(IMPR)=230.308 E(VDW )=368.867 E(ELEC)=-14508.742 | | E(HARM)=0.000 E(CDIH)=16.708 E(NCS )=0.000 E(NOE )=29.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=453.252 E(kin)=50.539 temperature=3.679 | | Etotal =449.186 grad(E)=0.700 E(BOND)=86.181 E(ANGL)=54.664 | | E(DIHE)=63.408 E(IMPR)=13.885 E(VDW )=100.526 E(ELEC)=290.147 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=6.168 | | 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 544975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1607.532 E(kin)=6919.253 temperature=503.751 | | Etotal =-8526.785 grad(E)=35.052 E(BOND)=2178.456 E(ANGL)=1912.998 | | E(DIHE)=1443.907 E(IMPR)=234.444 E(VDW )=220.986 E(ELEC)=-14552.176 | | E(HARM)=0.000 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=24.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1601.170 E(kin)=6866.982 temperature=499.945 | | Etotal =-8468.152 grad(E)=35.099 E(BOND)=2166.825 E(ANGL)=1944.354 | | E(DIHE)=1466.149 E(IMPR)=227.774 E(VDW )=291.697 E(ELEC)=-14602.442 | | E(HARM)=0.000 E(CDIH)=14.348 E(NCS )=0.000 E(NOE )=23.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.909 E(kin)=37.911 temperature=2.760 | | Etotal =37.549 grad(E)=0.202 E(BOND)=46.121 E(ANGL)=30.671 | | E(DIHE)=7.975 E(IMPR)=4.933 E(VDW )=60.095 E(ELEC)=65.258 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=3.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1281.785 E(kin)=6875.110 temperature=500.537 | | Etotal =-8156.894 grad(E)=35.534 E(BOND)=2225.025 E(ANGL)=1968.760 | | E(DIHE)=1519.857 E(IMPR)=230.207 E(VDW )=365.780 E(ELEC)=-14512.490 | | E(HARM)=0.000 E(CDIH)=16.614 E(NCS )=0.000 E(NOE )=29.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=448.866 E(kin)=50.122 temperature=3.649 | | Etotal =444.737 grad(E)=0.693 E(BOND)=85.769 E(ANGL)=54.139 | | E(DIHE)=63.107 E(IMPR)=13.649 E(VDW )=100.371 E(ELEC)=285.176 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=6.221 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1712.121 E(kin)=6867.802 temperature=500.005 | | Etotal =-8579.923 grad(E)=35.007 E(BOND)=2220.673 E(ANGL)=1907.087 | | E(DIHE)=1469.703 E(IMPR)=233.101 E(VDW )=173.845 E(ELEC)=-14622.366 | | E(HARM)=0.000 E(CDIH)=17.325 E(NCS )=0.000 E(NOE )=20.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1683.928 E(kin)=6879.604 temperature=500.864 | | Etotal =-8563.532 grad(E)=34.963 E(BOND)=2150.554 E(ANGL)=1904.573 | | E(DIHE)=1453.772 E(IMPR)=227.914 E(VDW )=182.481 E(ELEC)=-14526.733 | | E(HARM)=0.000 E(CDIH)=17.159 E(NCS )=0.000 E(NOE )=26.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.293 E(kin)=44.818 temperature=3.263 | | Etotal =44.129 grad(E)=0.304 E(BOND)=60.493 E(ANGL)=30.891 | | E(DIHE)=14.680 E(IMPR)=5.398 E(VDW )=31.535 E(ELEC)=57.016 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=4.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1297.252 E(kin)=6875.283 temperature=500.550 | | Etotal =-8172.534 grad(E)=35.512 E(BOND)=2222.160 E(ANGL)=1966.291 | | E(DIHE)=1517.316 E(IMPR)=230.119 E(VDW )=358.730 E(ELEC)=-14513.038 | | E(HARM)=0.000 E(CDIH)=16.635 E(NCS )=0.000 E(NOE )=29.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=446.919 E(kin)=49.936 temperature=3.636 | | Etotal =443.140 grad(E)=0.690 E(BOND)=86.135 E(ANGL)=54.840 | | E(DIHE)=63.239 E(IMPR)=13.433 E(VDW )=104.727 E(ELEC)=279.875 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=6.177 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1598.590 E(kin)=6826.611 temperature=497.006 | | Etotal =-8425.201 grad(E)=35.341 E(BOND)=2246.633 E(ANGL)=1932.723 | | E(DIHE)=1488.650 E(IMPR)=209.912 E(VDW )=210.994 E(ELEC)=-14551.657 | | E(HARM)=0.000 E(CDIH)=17.240 E(NCS )=0.000 E(NOE )=20.303 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1651.015 E(kin)=6854.127 temperature=499.010 | | Etotal =-8505.143 grad(E)=34.999 E(BOND)=2158.756 E(ANGL)=1945.212 | | E(DIHE)=1478.420 E(IMPR)=228.746 E(VDW )=215.329 E(ELEC)=-14570.375 | | E(HARM)=0.000 E(CDIH)=15.042 E(NCS )=0.000 E(NOE )=23.729 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.641 E(kin)=39.216 temperature=2.855 | | Etotal =53.720 grad(E)=0.327 E(BOND)=50.456 E(ANGL)=37.526 | | E(DIHE)=11.066 E(IMPR)=6.736 E(VDW )=25.795 E(ELEC)=41.575 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=3.765 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1310.354 E(kin)=6874.499 temperature=500.493 | | Etotal =-8184.853 grad(E)=35.493 E(BOND)=2219.812 E(ANGL)=1965.511 | | E(DIHE)=1515.875 E(IMPR)=230.068 E(VDW )=353.419 E(ELEC)=-14515.162 | | E(HARM)=0.000 E(CDIH)=16.576 E(NCS )=0.000 E(NOE )=29.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=443.690 E(kin)=49.741 temperature=3.621 | | Etotal =439.491 grad(E)=0.687 E(BOND)=85.919 E(ANGL)=54.443 | | E(DIHE)=62.526 E(IMPR)=13.248 E(VDW )=106.394 E(ELEC)=274.973 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=6.193 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1662.222 E(kin)=6893.777 temperature=501.896 | | Etotal =-8555.999 grad(E)=35.018 E(BOND)=2173.299 E(ANGL)=1929.199 | | E(DIHE)=1455.313 E(IMPR)=207.227 E(VDW )=151.685 E(ELEC)=-14509.338 | | E(HARM)=0.000 E(CDIH)=12.754 E(NCS )=0.000 E(NOE )=23.860 | | 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)=-1647.478 E(kin)=6876.644 temperature=500.649 | | Etotal =-8524.122 grad(E)=34.994 E(BOND)=2152.964 E(ANGL)=1922.478 | | E(DIHE)=1461.203 E(IMPR)=215.113 E(VDW )=169.828 E(ELEC)=-14481.297 | | E(HARM)=0.000 E(CDIH)=14.312 E(NCS )=0.000 E(NOE )=21.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.699 E(kin)=44.400 temperature=3.233 | | Etotal =51.398 grad(E)=0.270 E(BOND)=43.872 E(ANGL)=33.120 | | E(DIHE)=10.757 E(IMPR)=4.718 E(VDW )=19.026 E(ELEC)=36.754 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=3.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1322.394 E(kin)=6874.576 temperature=500.498 | | Etotal =-8196.970 grad(E)=35.475 E(BOND)=2217.425 E(ANGL)=1963.974 | | E(DIHE)=1513.922 E(IMPR)=229.534 E(VDW )=346.862 E(ELEC)=-14513.952 | | E(HARM)=0.000 E(CDIH)=16.495 E(NCS )=0.000 E(NOE )=28.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=440.212 E(kin)=49.562 temperature=3.608 | | Etotal =436.249 grad(E)=0.683 E(BOND)=85.680 E(ANGL)=54.416 | | E(DIHE)=62.265 E(IMPR)=13.332 E(VDW )=109.950 E(ELEC)=270.181 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1671.880 E(kin)=6881.829 temperature=501.026 | | Etotal =-8553.709 grad(E)=34.775 E(BOND)=2219.054 E(ANGL)=1944.803 | | E(DIHE)=1458.666 E(IMPR)=228.890 E(VDW )=185.917 E(ELEC)=-14631.999 | | E(HARM)=0.000 E(CDIH)=19.460 E(NCS )=0.000 E(NOE )=21.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1673.740 E(kin)=6867.939 temperature=500.015 | | Etotal =-8541.678 grad(E)=34.982 E(BOND)=2158.139 E(ANGL)=1937.010 | | E(DIHE)=1450.117 E(IMPR)=222.315 E(VDW )=212.315 E(ELEC)=-14564.309 | | E(HARM)=0.000 E(CDIH)=17.787 E(NCS )=0.000 E(NOE )=24.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.681 E(kin)=50.803 temperature=3.699 | | Etotal =55.441 grad(E)=0.437 E(BOND)=60.509 E(ANGL)=36.494 | | E(DIHE)=8.046 E(IMPR)=7.836 E(VDW )=33.491 E(ELEC)=51.642 | | E(HARM)=0.000 E(CDIH)=5.697 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1334.509 E(kin)=6874.347 temperature=500.482 | | Etotal =-8208.856 grad(E)=35.458 E(BOND)=2215.380 E(ANGL)=1963.044 | | E(DIHE)=1511.722 E(IMPR)=229.285 E(VDW )=342.222 E(ELEC)=-14515.689 | | E(HARM)=0.000 E(CDIH)=16.540 E(NCS )=0.000 E(NOE )=28.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=437.301 E(kin)=49.620 temperature=3.613 | | Etotal =433.373 grad(E)=0.682 E(BOND)=85.623 E(ANGL)=54.121 | | E(DIHE)=62.298 E(IMPR)=13.246 E(VDW )=110.966 E(ELEC)=265.814 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=6.308 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1649.055 E(kin)=6931.940 temperature=504.675 | | Etotal =-8580.995 grad(E)=34.515 E(BOND)=2144.379 E(ANGL)=1899.982 | | E(DIHE)=1468.076 E(IMPR)=219.924 E(VDW )=156.409 E(ELEC)=-14523.453 | | E(HARM)=0.000 E(CDIH)=13.214 E(NCS )=0.000 E(NOE )=40.475 | | 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)=-1630.508 E(kin)=6865.343 temperature=499.826 | | Etotal =-8495.851 grad(E)=35.103 E(BOND)=2170.963 E(ANGL)=1948.482 | | E(DIHE)=1457.090 E(IMPR)=230.748 E(VDW )=205.460 E(ELEC)=-14551.888 | | E(HARM)=0.000 E(CDIH)=13.681 E(NCS )=0.000 E(NOE )=29.613 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.953 E(kin)=43.188 temperature=3.144 | | Etotal =49.634 grad(E)=0.388 E(BOND)=51.121 E(ANGL)=50.253 | | E(DIHE)=5.796 E(IMPR)=5.193 E(VDW )=32.611 E(ELEC)=44.653 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=3.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1344.376 E(kin)=6874.047 temperature=500.460 | | Etotal =-8218.423 grad(E)=35.446 E(BOND)=2213.900 E(ANGL)=1962.559 | | E(DIHE)=1509.901 E(IMPR)=229.334 E(VDW )=337.664 E(ELEC)=-14516.895 | | E(HARM)=0.000 E(CDIH)=16.444 E(NCS )=0.000 E(NOE )=28.671 | | 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 1500 steps ----------------------- | E(kin)+E(total)=433.250 E(kin)=49.445 temperature=3.600 | | Etotal =429.288 grad(E)=0.677 E(BOND)=85.074 E(ANGL)=54.060 | | E(DIHE)=62.040 E(IMPR)=13.061 E(VDW )=111.988 E(ELEC)=261.554 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=6.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1782.482 E(kin)=6845.517 temperature=498.383 | | Etotal =-8627.999 grad(E)=34.414 E(BOND)=2138.543 E(ANGL)=1924.485 | | E(DIHE)=1437.047 E(IMPR)=219.599 E(VDW )=207.424 E(ELEC)=-14600.500 | | E(HARM)=0.000 E(CDIH)=15.502 E(NCS )=0.000 E(NOE )=29.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1665.899 E(kin)=6882.481 temperature=501.074 | | Etotal =-8548.380 grad(E)=35.011 E(BOND)=2156.473 E(ANGL)=1962.731 | | E(DIHE)=1454.624 E(IMPR)=228.068 E(VDW )=173.348 E(ELEC)=-14571.550 | | E(HARM)=0.000 E(CDIH)=16.046 E(NCS )=0.000 E(NOE )=31.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.083 E(kin)=46.126 temperature=3.358 | | Etotal =75.267 grad(E)=0.398 E(BOND)=57.228 E(ANGL)=42.118 | | E(DIHE)=7.906 E(IMPR)=6.547 E(VDW )=17.311 E(ELEC)=64.147 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=8.869 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1354.748 E(kin)=6874.319 temperature=500.480 | | Etotal =-8229.067 grad(E)=35.432 E(BOND)=2212.047 E(ANGL)=1962.564 | | E(DIHE)=1508.118 E(IMPR)=229.293 E(VDW )=332.363 E(ELEC)=-14518.658 | | E(HARM)=0.000 E(CDIH)=16.431 E(NCS )=0.000 E(NOE )=28.775 | | 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 1550 steps ----------------------- | E(kin)+E(total)=430.064 E(kin)=49.364 temperature=3.594 | | Etotal =426.526 grad(E)=0.675 E(BOND)=84.928 E(ANGL)=53.716 | | E(DIHE)=61.824 E(IMPR)=12.904 E(VDW )=113.970 E(ELEC)=257.739 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=6.365 | | 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 542661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1670.951 E(kin)=6908.042 temperature=502.935 | | Etotal =-8578.993 grad(E)=34.973 E(BOND)=2119.356 E(ANGL)=1931.568 | | E(DIHE)=1444.010 E(IMPR)=234.523 E(VDW )=177.874 E(ELEC)=-14531.906 | | E(HARM)=0.000 E(CDIH)=19.004 E(NCS )=0.000 E(NOE )=26.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1689.449 E(kin)=6857.004 temperature=499.219 | | Etotal =-8546.453 grad(E)=34.954 E(BOND)=2154.360 E(ANGL)=1957.664 | | E(DIHE)=1450.366 E(IMPR)=224.011 E(VDW )=216.783 E(ELEC)=-14589.544 | | E(HARM)=0.000 E(CDIH)=14.787 E(NCS )=0.000 E(NOE )=25.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.058 E(kin)=49.240 temperature=3.585 | | Etotal =52.779 grad(E)=0.241 E(BOND)=57.933 E(ANGL)=33.610 | | E(DIHE)=7.276 E(IMPR)=7.474 E(VDW )=16.398 E(ELEC)=42.332 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=2.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1365.207 E(kin)=6873.778 temperature=500.440 | | Etotal =-8238.985 grad(E)=35.417 E(BOND)=2210.245 E(ANGL)=1962.411 | | E(DIHE)=1506.313 E(IMPR)=229.128 E(VDW )=328.751 E(ELEC)=-14520.873 | | E(HARM)=0.000 E(CDIH)=16.380 E(NCS )=0.000 E(NOE )=28.661 | | 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 1600 steps ----------------------- | E(kin)+E(total)=427.337 E(kin)=49.452 temperature=3.600 | | Etotal =423.528 grad(E)=0.671 E(BOND)=84.811 E(ANGL)=53.210 | | E(DIHE)=61.688 E(IMPR)=12.802 E(VDW )=114.000 E(ELEC)=254.090 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=6.315 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1518.433 E(kin)=6895.020 temperature=501.987 | | Etotal =-8413.453 grad(E)=34.874 E(BOND)=2143.983 E(ANGL)=1979.266 | | E(DIHE)=1483.238 E(IMPR)=206.298 E(VDW )=171.376 E(ELEC)=-14432.758 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=22.730 | | 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)=-1570.502 E(kin)=6847.813 temperature=498.550 | | Etotal =-8418.315 grad(E)=35.071 E(BOND)=2158.270 E(ANGL)=1944.697 | | E(DIHE)=1466.936 E(IMPR)=218.269 E(VDW )=173.177 E(ELEC)=-14423.310 | | E(HARM)=0.000 E(CDIH)=16.569 E(NCS )=0.000 E(NOE )=27.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.470 E(kin)=48.176 temperature=3.507 | | Etotal =60.613 grad(E)=0.343 E(BOND)=61.978 E(ANGL)=43.744 | | E(DIHE)=14.295 E(IMPR)=7.641 E(VDW )=18.581 E(ELEC)=53.217 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=7.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1371.428 E(kin)=6872.991 temperature=500.383 | | Etotal =-8244.419 grad(E)=35.407 E(BOND)=2208.670 E(ANGL)=1961.874 | | E(DIHE)=1505.120 E(IMPR)=228.799 E(VDW )=324.037 E(ELEC)=-14517.917 | | E(HARM)=0.000 E(CDIH)=16.386 E(NCS )=0.000 E(NOE )=28.613 | | 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 1650 steps ----------------------- | E(kin)+E(total)=422.384 E(kin)=49.614 temperature=3.612 | | Etotal =418.326 grad(E)=0.666 E(BOND)=84.680 E(ANGL)=53.035 | | E(DIHE)=61.171 E(IMPR)=12.813 E(VDW )=115.429 E(ELEC)=250.940 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=6.379 | | 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 541860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1547.207 E(kin)=6965.669 temperature=507.130 | | Etotal =-8512.876 grad(E)=34.852 E(BOND)=2078.250 E(ANGL)=1917.142 | | E(DIHE)=1473.701 E(IMPR)=220.358 E(VDW )=153.542 E(ELEC)=-14401.363 | | E(HARM)=0.000 E(CDIH)=18.636 E(NCS )=0.000 E(NOE )=26.858 | | 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)=-1533.280 E(kin)=6874.027 temperature=500.458 | | Etotal =-8407.308 grad(E)=35.100 E(BOND)=2161.309 E(ANGL)=1944.795 | | E(DIHE)=1477.051 E(IMPR)=213.039 E(VDW )=167.544 E(ELEC)=-14408.151 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=23.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.590 E(kin)=56.793 temperature=4.135 | | Etotal =69.563 grad(E)=0.204 E(BOND)=57.050 E(ANGL)=37.523 | | E(DIHE)=5.449 E(IMPR)=3.533 E(VDW )=14.480 E(ELEC)=55.697 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=2.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1376.189 E(kin)=6873.021 temperature=500.385 | | Etotal =-8249.210 grad(E)=35.397 E(BOND)=2207.277 E(ANGL)=1961.372 | | E(DIHE)=1504.294 E(IMPR)=228.335 E(VDW )=319.434 E(ELEC)=-14514.689 | | E(HARM)=0.000 E(CDIH)=16.302 E(NCS )=0.000 E(NOE )=28.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=417.103 E(kin)=49.840 temperature=3.629 | | Etotal =413.219 grad(E)=0.659 E(BOND)=84.378 E(ANGL)=52.723 | | E(DIHE)=60.458 E(IMPR)=12.915 E(VDW )=116.779 E(ELEC)=248.101 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=6.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1597.938 E(kin)=6763.359 temperature=492.401 | | Etotal =-8361.296 grad(E)=35.856 E(BOND)=2190.025 E(ANGL)=2012.424 | | E(DIHE)=1458.737 E(IMPR)=227.036 E(VDW )=249.452 E(ELEC)=-14542.461 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=30.730 | | 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)=-1550.313 E(kin)=6870.340 temperature=500.190 | | Etotal =-8420.653 grad(E)=35.118 E(BOND)=2162.130 E(ANGL)=1998.850 | | E(DIHE)=1466.541 E(IMPR)=225.193 E(VDW )=181.237 E(ELEC)=-14494.891 | | E(HARM)=0.000 E(CDIH)=14.713 E(NCS )=0.000 E(NOE )=25.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.482 E(kin)=57.702 temperature=4.201 | | Etotal =72.577 grad(E)=0.319 E(BOND)=55.446 E(ANGL)=35.541 | | E(DIHE)=5.784 E(IMPR)=6.986 E(VDW )=23.469 E(ELEC)=56.520 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=3.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1381.164 E(kin)=6872.945 temperature=500.380 | | Etotal =-8254.108 grad(E)=35.390 E(BOND)=2205.987 E(ANGL)=1962.443 | | E(DIHE)=1503.216 E(IMPR)=228.245 E(VDW )=315.486 E(ELEC)=-14514.123 | | E(HARM)=0.000 E(CDIH)=16.257 E(NCS )=0.000 E(NOE )=28.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=412.205 E(kin)=50.084 temperature=3.646 | | Etotal =408.457 grad(E)=0.653 E(BOND)=84.027 E(ANGL)=52.682 | | E(DIHE)=59.927 E(IMPR)=12.794 E(VDW )=117.446 E(ELEC)=244.740 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=6.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1557.074 E(kin)=6889.868 temperature=501.612 | | Etotal =-8446.942 grad(E)=35.325 E(BOND)=2119.807 E(ANGL)=1952.418 | | E(DIHE)=1473.450 E(IMPR)=215.723 E(VDW )=249.002 E(ELEC)=-14487.991 | | E(HARM)=0.000 E(CDIH)=10.066 E(NCS )=0.000 E(NOE )=20.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1599.649 E(kin)=6865.386 temperature=499.829 | | Etotal =-8465.035 grad(E)=35.128 E(BOND)=2167.816 E(ANGL)=1956.781 | | E(DIHE)=1471.079 E(IMPR)=221.557 E(VDW )=239.356 E(ELEC)=-14561.273 | | E(HARM)=0.000 E(CDIH)=13.672 E(NCS )=0.000 E(NOE )=25.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.297 E(kin)=46.374 temperature=3.376 | | Etotal =51.835 grad(E)=0.273 E(BOND)=60.560 E(ANGL)=36.686 | | E(DIHE)=5.111 E(IMPR)=6.000 E(VDW )=23.131 E(ELEC)=54.452 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=5.473 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1387.233 E(kin)=6872.735 temperature=500.364 | | Etotal =-8259.967 grad(E)=35.382 E(BOND)=2204.926 E(ANGL)=1962.285 | | E(DIHE)=1502.323 E(IMPR)=228.060 E(VDW )=313.371 E(ELEC)=-14515.433 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=28.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=408.044 E(kin)=50.000 temperature=3.640 | | Etotal =404.326 grad(E)=0.647 E(BOND)=83.700 E(ANGL)=52.312 | | E(DIHE)=59.331 E(IMPR)=12.703 E(VDW )=116.541 E(ELEC)=241.611 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=6.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1469.629 E(kin)=6851.393 temperature=498.810 | | Etotal =-8321.022 grad(E)=35.189 E(BOND)=2178.851 E(ANGL)=1987.953 | | E(DIHE)=1455.683 E(IMPR)=228.670 E(VDW )=162.189 E(ELEC)=-14375.825 | | E(HARM)=0.000 E(CDIH)=13.002 E(NCS )=0.000 E(NOE )=28.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1555.736 E(kin)=6854.419 temperature=499.031 | | Etotal =-8410.155 grad(E)=35.216 E(BOND)=2175.205 E(ANGL)=1936.747 | | E(DIHE)=1462.152 E(IMPR)=216.533 E(VDW )=156.696 E(ELEC)=-14396.349 | | E(HARM)=0.000 E(CDIH)=13.051 E(NCS )=0.000 E(NOE )=25.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.912 E(kin)=54.993 temperature=4.004 | | Etotal =79.609 grad(E)=0.415 E(BOND)=47.356 E(ANGL)=37.911 | | E(DIHE)=9.893 E(IMPR)=8.158 E(VDW )=35.304 E(ELEC)=76.656 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=4.765 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1391.787 E(kin)=6872.240 temperature=500.328 | | Etotal =-8264.027 grad(E)=35.378 E(BOND)=2204.123 E(ANGL)=1961.595 | | E(DIHE)=1501.237 E(IMPR)=227.748 E(VDW )=309.136 E(ELEC)=-14512.214 | | E(HARM)=0.000 E(CDIH)=16.100 E(NCS )=0.000 E(NOE )=28.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=403.499 E(kin)=50.230 temperature=3.657 | | Etotal =399.782 grad(E)=0.642 E(BOND)=83.067 E(ANGL)=52.140 | | E(DIHE)=58.907 E(IMPR)=12.739 E(VDW )=117.872 E(ELEC)=239.437 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=6.274 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1500.886 E(kin)=6929.690 temperature=504.511 | | Etotal =-8430.576 grad(E)=34.804 E(BOND)=2070.477 E(ANGL)=1965.767 | | E(DIHE)=1450.544 E(IMPR)=218.848 E(VDW )=93.209 E(ELEC)=-14267.610 | | E(HARM)=0.000 E(CDIH)=13.557 E(NCS )=0.000 E(NOE )=24.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1454.405 E(kin)=6874.033 temperature=500.459 | | Etotal =-8328.438 grad(E)=35.331 E(BOND)=2173.142 E(ANGL)=1964.580 | | E(DIHE)=1463.873 E(IMPR)=223.742 E(VDW )=174.774 E(ELEC)=-14370.374 | | E(HARM)=0.000 E(CDIH)=14.450 E(NCS )=0.000 E(NOE )=27.375 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.556 E(kin)=45.981 temperature=3.348 | | Etotal =53.505 grad(E)=0.347 E(BOND)=49.712 E(ANGL)=40.203 | | E(DIHE)=7.283 E(IMPR)=5.509 E(VDW )=39.279 E(ELEC)=42.917 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=3.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1393.435 E(kin)=6872.287 temperature=500.332 | | Etotal =-8265.722 grad(E)=35.377 E(BOND)=2203.308 E(ANGL)=1961.674 | | E(DIHE)=1500.254 E(IMPR)=227.643 E(VDW )=305.601 E(ELEC)=-14508.482 | | E(HARM)=0.000 E(CDIH)=16.057 E(NCS )=0.000 E(NOE )=28.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=398.299 E(kin)=50.123 temperature=3.649 | | Etotal =394.716 grad(E)=0.636 E(BOND)=82.512 E(ANGL)=51.863 | | E(DIHE)=58.446 E(IMPR)=12.619 E(VDW )=118.454 E(ELEC)=237.456 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=6.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1448.856 E(kin)=6905.678 temperature=502.763 | | Etotal =-8354.534 grad(E)=35.377 E(BOND)=2129.925 E(ANGL)=1950.359 | | E(DIHE)=1473.297 E(IMPR)=224.156 E(VDW )=167.997 E(ELEC)=-14345.507 | | E(HARM)=0.000 E(CDIH)=15.469 E(NCS )=0.000 E(NOE )=29.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1497.472 E(kin)=6861.442 temperature=499.542 | | Etotal =-8358.915 grad(E)=35.361 E(BOND)=2172.113 E(ANGL)=1944.697 | | E(DIHE)=1462.895 E(IMPR)=223.904 E(VDW )=112.197 E(ELEC)=-14312.318 | | E(HARM)=0.000 E(CDIH)=14.278 E(NCS )=0.000 E(NOE )=23.319 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.409 E(kin)=40.339 temperature=2.937 | | Etotal =53.671 grad(E)=0.311 E(BOND)=42.987 E(ANGL)=25.945 | | E(DIHE)=8.637 E(IMPR)=5.432 E(VDW )=33.459 E(ELEC)=43.868 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=3.910 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1396.102 E(kin)=6872.009 temperature=500.311 | | Etotal =-8268.111 grad(E)=35.376 E(BOND)=2202.508 E(ANGL)=1961.239 | | E(DIHE)=1499.296 E(IMPR)=227.547 E(VDW )=300.642 E(ELEC)=-14503.452 | | E(HARM)=0.000 E(CDIH)=16.011 E(NCS )=0.000 E(NOE )=28.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=393.542 E(kin)=49.926 temperature=3.635 | | Etotal =389.996 grad(E)=0.630 E(BOND)=81.886 E(ANGL)=51.432 | | E(DIHE)=58.009 E(IMPR)=12.500 E(VDW )=120.975 E(ELEC)=236.538 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=6.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1510.082 E(kin)=6888.351 temperature=501.501 | | Etotal =-8398.433 grad(E)=35.075 E(BOND)=2121.612 E(ANGL)=1986.921 | | E(DIHE)=1476.479 E(IMPR)=245.852 E(VDW )=106.750 E(ELEC)=-14365.693 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=19.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1562.619 E(kin)=6874.406 temperature=500.486 | | Etotal =-8437.026 grad(E)=35.235 E(BOND)=2164.746 E(ANGL)=1952.039 | | E(DIHE)=1470.082 E(IMPR)=236.664 E(VDW )=184.683 E(ELEC)=-14489.448 | | E(HARM)=0.000 E(CDIH)=14.835 E(NCS )=0.000 E(NOE )=29.373 | | 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 50 steps ----------------------- | E(kin)+E(total)=63.896 E(kin)=61.064 temperature=4.446 | | Etotal =77.077 grad(E)=0.320 E(BOND)=54.072 E(ANGL)=25.848 | | E(DIHE)=6.421 E(IMPR)=6.274 E(VDW )=30.630 E(ELEC)=94.821 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=5.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1400.265 E(kin)=6872.069 temperature=500.316 | | Etotal =-8272.334 grad(E)=35.373 E(BOND)=2201.564 E(ANGL)=1961.009 | | E(DIHE)=1498.566 E(IMPR)=227.775 E(VDW )=297.743 E(ELEC)=-14503.102 | | E(HARM)=0.000 E(CDIH)=15.982 E(NCS )=0.000 E(NOE )=28.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=389.591 E(kin)=50.236 temperature=3.657 | | Etotal =386.185 grad(E)=0.625 E(BOND)=81.520 E(ANGL)=50.970 | | E(DIHE)=57.470 E(IMPR)=12.464 E(VDW )=120.914 E(ELEC)=234.054 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=6.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4608 SELRPN: 0 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.04149 0.00609 -0.02348 ang. mom. [amu A/ps] :-108242.92147 21154.04962 -39046.35815 kin. ener. [Kcal/mol] : 0.63591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 12328 exclusions, 4287 interactions(1-4) and 8041 GB exclusions NBONDS: found 544459 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)=-449.396 E(kin)=6849.850 temperature=498.698 | | Etotal =-7299.246 grad(E)=34.573 E(BOND)=2082.181 E(ANGL)=2042.879 | | E(DIHE)=2460.798 E(IMPR)=344.192 E(VDW )=106.750 E(ELEC)=-14365.693 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=19.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-623.154 E(kin)=6952.941 temperature=506.204 | | Etotal =-7576.095 grad(E)=34.419 E(BOND)=2117.081 E(ANGL)=1931.405 | | E(DIHE)=2328.029 E(IMPR)=287.291 E(VDW )=263.511 E(ELEC)=-14554.543 | | E(HARM)=0.000 E(CDIH)=11.152 E(NCS )=0.000 E(NOE )=39.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-498.443 E(kin)=6891.765 temperature=501.750 | | Etotal =-7390.208 grad(E)=35.264 E(BOND)=2146.859 E(ANGL)=2036.213 | | E(DIHE)=2362.351 E(IMPR)=301.919 E(VDW )=225.341 E(ELEC)=-14502.791 | | E(HARM)=0.000 E(CDIH)=13.876 E(NCS )=0.000 E(NOE )=26.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.681 E(kin)=61.401 temperature=4.470 | | Etotal =112.850 grad(E)=0.425 E(BOND)=45.549 E(ANGL)=50.348 | | E(DIHE)=37.723 E(IMPR)=19.595 E(VDW )=49.627 E(ELEC)=67.960 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=5.261 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-672.620 E(kin)=6842.821 temperature=498.186 | | Etotal =-7515.442 grad(E)=34.821 E(BOND)=2146.561 E(ANGL)=1975.651 | | E(DIHE)=2293.979 E(IMPR)=271.805 E(VDW )=204.936 E(ELEC)=-14446.638 | | E(HARM)=0.000 E(CDIH)=13.548 E(NCS )=0.000 E(NOE )=24.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-676.245 E(kin)=6871.415 temperature=500.268 | | Etotal =-7547.660 grad(E)=35.043 E(BOND)=2137.081 E(ANGL)=1985.112 | | E(DIHE)=2304.322 E(IMPR)=276.666 E(VDW )=245.958 E(ELEC)=-14538.339 | | E(HARM)=0.000 E(CDIH)=11.348 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.628 E(kin)=37.329 temperature=2.718 | | Etotal =41.881 grad(E)=0.285 E(BOND)=39.176 E(ANGL)=30.901 | | E(DIHE)=15.342 E(IMPR)=10.370 E(VDW )=38.088 E(ELEC)=67.346 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=8.357 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-587.344 E(kin)=6881.590 temperature=501.009 | | Etotal =-7468.934 grad(E)=35.154 E(BOND)=2141.970 E(ANGL)=2010.662 | | E(DIHE)=2333.336 E(IMPR)=289.293 E(VDW )=235.650 E(ELEC)=-14520.565 | | E(HARM)=0.000 E(CDIH)=12.612 E(NCS )=0.000 E(NOE )=28.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.812 E(kin)=51.820 temperature=3.773 | | Etotal =115.941 grad(E)=0.379 E(BOND)=42.762 E(ANGL)=48.966 | | E(DIHE)=40.879 E(IMPR)=20.129 E(VDW )=45.420 E(ELEC)=69.950 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=7.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-617.334 E(kin)=6929.654 temperature=504.508 | | Etotal =-7546.988 grad(E)=34.619 E(BOND)=2118.190 E(ANGL)=1979.340 | | E(DIHE)=2281.884 E(IMPR)=276.306 E(VDW )=239.942 E(ELEC)=-14494.226 | | E(HARM)=0.000 E(CDIH)=13.938 E(NCS )=0.000 E(NOE )=37.638 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-619.862 E(kin)=6863.550 temperature=499.696 | | Etotal =-7483.412 grad(E)=35.103 E(BOND)=2138.316 E(ANGL)=2004.853 | | E(DIHE)=2302.217 E(IMPR)=284.303 E(VDW )=202.148 E(ELEC)=-14460.089 | | E(HARM)=0.000 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=30.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.890 E(kin)=45.049 temperature=3.280 | | Etotal =52.978 grad(E)=0.377 E(BOND)=35.617 E(ANGL)=27.449 | | E(DIHE)=12.750 E(IMPR)=10.027 E(VDW )=18.038 E(ELEC)=28.320 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=6.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-598.183 E(kin)=6875.577 temperature=500.571 | | Etotal =-7473.760 grad(E)=35.137 E(BOND)=2140.752 E(ANGL)=2008.726 | | E(DIHE)=2322.963 E(IMPR)=287.629 E(VDW )=224.482 E(ELEC)=-14500.407 | | E(HARM)=0.000 E(CDIH)=13.315 E(NCS )=0.000 E(NOE )=28.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.596 E(kin)=50.389 temperature=3.669 | | Etotal =99.718 grad(E)=0.379 E(BOND)=40.557 E(ANGL)=43.094 | | E(DIHE)=37.194 E(IMPR)=17.583 E(VDW )=41.632 E(ELEC)=65.894 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=7.122 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-711.054 E(kin)=6911.055 temperature=503.154 | | Etotal =-7622.110 grad(E)=34.962 E(BOND)=2186.244 E(ANGL)=1917.904 | | E(DIHE)=2306.389 E(IMPR)=245.375 E(VDW )=293.729 E(ELEC)=-14617.684 | | E(HARM)=0.000 E(CDIH)=16.716 E(NCS )=0.000 E(NOE )=29.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-661.572 E(kin)=6879.556 temperature=500.861 | | Etotal =-7541.128 grad(E)=35.055 E(BOND)=2141.694 E(ANGL)=1982.837 | | E(DIHE)=2308.604 E(IMPR)=262.315 E(VDW )=236.693 E(ELEC)=-14517.080 | | E(HARM)=0.000 E(CDIH)=12.828 E(NCS )=0.000 E(NOE )=30.980 | | 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)=25.237 E(kin)=40.661 temperature=2.960 | | Etotal =48.375 grad(E)=0.333 E(BOND)=34.153 E(ANGL)=41.517 | | E(DIHE)=15.601 E(IMPR)=7.753 E(VDW )=29.647 E(ELEC)=40.887 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=4.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-614.030 E(kin)=6876.572 temperature=500.644 | | Etotal =-7490.602 grad(E)=35.116 E(BOND)=2140.987 E(ANGL)=2002.254 | | E(DIHE)=2319.373 E(IMPR)=281.301 E(VDW )=227.535 E(ELEC)=-14504.575 | | E(HARM)=0.000 E(CDIH)=13.193 E(NCS )=0.000 E(NOE )=29.329 | | 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 200 steps ----------------------- | E(kin)+E(total)=86.503 E(kin)=48.172 temperature=3.507 | | Etotal =94.307 grad(E)=0.370 E(BOND)=39.057 E(ANGL)=44.152 | | E(DIHE)=33.720 E(IMPR)=19.158 E(VDW )=39.340 E(ELEC)=61.046 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=6.640 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : -0.03227 -0.00578 0.07620 ang. mom. [amu A/ps] : -27668.77886 201455.43251 25880.28716 kin. ener. [Kcal/mol] : 1.89435 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-945.001 E(kin)=6567.062 temperature=478.110 | | Etotal =-7512.063 grad(E)=34.451 E(BOND)=2143.686 E(ANGL)=1972.358 | | E(DIHE)=2306.389 E(IMPR)=343.525 E(VDW )=293.729 E(ELEC)=-14617.684 | | E(HARM)=0.000 E(CDIH)=16.716 E(NCS )=0.000 E(NOE )=29.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1225.373 E(kin)=6603.944 temperature=480.795 | | Etotal =-7829.317 grad(E)=33.799 E(BOND)=1987.990 E(ANGL)=1938.609 | | E(DIHE)=2286.822 E(IMPR)=312.031 E(VDW )=160.308 E(ELEC)=-14565.577 | | E(HARM)=0.000 E(CDIH)=20.184 E(NCS )=0.000 E(NOE )=30.317 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1135.832 E(kin)=6559.138 temperature=477.533 | | Etotal =-7694.970 grad(E)=34.421 E(BOND)=2067.066 E(ANGL)=1926.341 | | E(DIHE)=2304.365 E(IMPR)=318.379 E(VDW )=184.200 E(ELEC)=-14537.132 | | E(HARM)=0.000 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=29.071 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.835 E(kin)=50.368 temperature=3.667 | | Etotal =76.694 grad(E)=0.309 E(BOND)=50.072 E(ANGL)=33.470 | | E(DIHE)=7.312 E(IMPR)=6.722 E(VDW )=56.457 E(ELEC)=30.199 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=3.750 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1346.689 E(kin)=6479.045 temperature=471.702 | | Etotal =-7825.734 grad(E)=34.500 E(BOND)=2095.803 E(ANGL)=1894.188 | | E(DIHE)=2303.284 E(IMPR)=296.399 E(VDW )=84.037 E(ELEC)=-14537.327 | | E(HARM)=0.000 E(CDIH)=19.199 E(NCS )=0.000 E(NOE )=18.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1270.567 E(kin)=6537.906 temperature=475.987 | | Etotal =-7808.472 grad(E)=34.302 E(BOND)=2055.505 E(ANGL)=1897.859 | | E(DIHE)=2299.046 E(IMPR)=311.975 E(VDW )=142.006 E(ELEC)=-14555.995 | | E(HARM)=0.000 E(CDIH)=14.075 E(NCS )=0.000 E(NOE )=27.059 | | 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)=40.040 E(kin)=44.206 temperature=3.218 | | Etotal =61.211 grad(E)=0.294 E(BOND)=41.037 E(ANGL)=33.693 | | E(DIHE)=8.727 E(IMPR)=8.095 E(VDW )=32.772 E(ELEC)=31.227 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=5.177 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1203.199 E(kin)=6548.522 temperature=476.760 | | Etotal =-7751.721 grad(E)=34.361 E(BOND)=2061.285 E(ANGL)=1912.100 | | E(DIHE)=2301.706 E(IMPR)=315.177 E(VDW )=163.103 E(ELEC)=-14546.564 | | E(HARM)=0.000 E(CDIH)=13.406 E(NCS )=0.000 E(NOE )=28.065 | | 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 100 steps ----------------------- | E(kin)+E(total)=94.994 E(kin)=48.562 temperature=3.536 | | Etotal =89.639 grad(E)=0.307 E(BOND)=46.141 E(ANGL)=36.477 | | E(DIHE)=8.479 E(IMPR)=8.100 E(VDW )=50.752 E(ELEC)=32.133 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=4.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1327.716 E(kin)=6546.311 temperature=476.599 | | Etotal =-7874.026 grad(E)=34.516 E(BOND)=2041.973 E(ANGL)=1900.269 | | E(DIHE)=2303.162 E(IMPR)=317.655 E(VDW )=230.806 E(ELEC)=-14713.090 | | E(HARM)=0.000 E(CDIH)=12.640 E(NCS )=0.000 E(NOE )=32.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1359.275 E(kin)=6525.032 temperature=475.050 | | Etotal =-7884.307 grad(E)=34.131 E(BOND)=2044.848 E(ANGL)=1893.277 | | E(DIHE)=2318.820 E(IMPR)=307.499 E(VDW )=219.943 E(ELEC)=-14713.426 | | E(HARM)=0.000 E(CDIH)=13.397 E(NCS )=0.000 E(NOE )=31.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.413 E(kin)=48.120 temperature=3.503 | | Etotal =49.142 grad(E)=0.259 E(BOND)=43.392 E(ANGL)=33.933 | | E(DIHE)=11.055 E(IMPR)=10.757 E(VDW )=70.727 E(ELEC)=81.414 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=9.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1255.224 E(kin)=6540.692 temperature=476.190 | | Etotal =-7795.916 grad(E)=34.285 E(BOND)=2055.806 E(ANGL)=1905.826 | | E(DIHE)=2307.410 E(IMPR)=312.617 E(VDW )=182.050 E(ELEC)=-14602.184 | | E(HARM)=0.000 E(CDIH)=13.403 E(NCS )=0.000 E(NOE )=29.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.620 E(kin)=49.665 temperature=3.616 | | Etotal =100.340 grad(E)=0.311 E(BOND)=45.902 E(ANGL)=36.737 | | E(DIHE)=12.400 E(IMPR)=9.768 E(VDW )=64.051 E(ELEC)=95.316 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1409.308 E(kin)=6499.304 temperature=473.177 | | Etotal =-7908.612 grad(E)=33.958 E(BOND)=2035.417 E(ANGL)=1920.358 | | E(DIHE)=2327.849 E(IMPR)=315.585 E(VDW )=222.447 E(ELEC)=-14765.418 | | E(HARM)=0.000 E(CDIH)=10.610 E(NCS )=0.000 E(NOE )=24.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1414.790 E(kin)=6531.409 temperature=475.514 | | Etotal =-7946.199 grad(E)=34.082 E(BOND)=2036.681 E(ANGL)=1902.721 | | E(DIHE)=2304.406 E(IMPR)=302.162 E(VDW )=245.658 E(ELEC)=-14778.569 | | E(HARM)=0.000 E(CDIH)=14.373 E(NCS )=0.000 E(NOE )=26.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.607 E(kin)=53.734 temperature=3.912 | | Etotal =67.096 grad(E)=0.325 E(BOND)=40.040 E(ANGL)=34.755 | | E(DIHE)=12.215 E(IMPR)=7.502 E(VDW )=22.868 E(ELEC)=51.313 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1295.116 E(kin)=6538.371 temperature=476.021 | | Etotal =-7833.487 grad(E)=34.234 E(BOND)=2051.025 E(ANGL)=1905.049 | | E(DIHE)=2306.659 E(IMPR)=310.004 E(VDW )=197.952 E(ELEC)=-14646.281 | | E(HARM)=0.000 E(CDIH)=13.646 E(NCS )=0.000 E(NOE )=28.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.854 E(kin)=50.872 temperature=3.704 | | Etotal =113.628 grad(E)=0.327 E(BOND)=45.273 E(ANGL)=36.276 | | E(DIHE)=12.422 E(IMPR)=10.301 E(VDW )=62.979 E(ELEC)=115.350 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=6.414 | | 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] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : -0.04390 -0.00314 0.00528 ang. mom. [amu A/ps] : 79271.92925 114713.95941 218268.04789 kin. ener. [Kcal/mol] : 0.54100 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-1563.718 E(kin)=6196.607 temperature=451.139 | | Etotal =-7760.325 grad(E)=33.590 E(BOND)=1998.562 E(ANGL)=1979.266 | | E(DIHE)=2327.849 E(IMPR)=441.819 E(VDW )=222.447 E(ELEC)=-14765.418 | | E(HARM)=0.000 E(CDIH)=10.610 E(NCS )=0.000 E(NOE )=24.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1959.931 E(kin)=6215.732 temperature=452.532 | | Etotal =-8175.664 grad(E)=33.660 E(BOND)=2013.787 E(ANGL)=1783.912 | | E(DIHE)=2307.107 E(IMPR)=353.877 E(VDW )=155.634 E(ELEC)=-14835.241 | | E(HARM)=0.000 E(CDIH)=20.718 E(NCS )=0.000 E(NOE )=24.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1794.744 E(kin)=6231.647 temperature=453.690 | | Etotal =-8026.392 grad(E)=33.773 E(BOND)=2039.018 E(ANGL)=1838.626 | | E(DIHE)=2316.206 E(IMPR)=361.907 E(VDW )=211.727 E(ELEC)=-14831.529 | | E(HARM)=0.000 E(CDIH)=12.711 E(NCS )=0.000 E(NOE )=24.941 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.851 E(kin)=58.988 temperature=4.295 | | Etotal =140.367 grad(E)=0.357 E(BOND)=39.865 E(ANGL)=53.539 | | E(DIHE)=12.321 E(IMPR)=34.611 E(VDW )=23.194 E(ELEC)=54.218 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=3.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2099.592 E(kin)=6131.627 temperature=446.408 | | Etotal =-8231.219 grad(E)=33.449 E(BOND)=1996.885 E(ANGL)=1802.187 | | E(DIHE)=2263.714 E(IMPR)=321.134 E(VDW )=170.874 E(ELEC)=-14846.523 | | E(HARM)=0.000 E(CDIH)=26.253 E(NCS )=0.000 E(NOE )=34.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2036.539 E(kin)=6195.528 temperature=451.061 | | Etotal =-8232.067 grad(E)=33.444 E(BOND)=2009.996 E(ANGL)=1782.601 | | E(DIHE)=2299.536 E(IMPR)=333.632 E(VDW )=215.734 E(ELEC)=-14918.328 | | E(HARM)=0.000 E(CDIH)=15.072 E(NCS )=0.000 E(NOE )=29.690 | | 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)=43.311 E(kin)=35.102 temperature=2.556 | | Etotal =50.327 grad(E)=0.143 E(BOND)=30.344 E(ANGL)=30.111 | | E(DIHE)=15.121 E(IMPR)=11.847 E(VDW )=31.192 E(ELEC)=50.949 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=6.146 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1915.642 E(kin)=6213.588 temperature=452.376 | | Etotal =-8129.230 grad(E)=33.608 E(BOND)=2024.507 E(ANGL)=1810.613 | | E(DIHE)=2307.871 E(IMPR)=347.770 E(VDW )=213.730 E(ELEC)=-14874.929 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=27.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.385 E(kin)=51.788 temperature=3.770 | | Etotal =147.287 grad(E)=0.318 E(BOND)=38.283 E(ANGL)=51.684 | | E(DIHE)=16.115 E(IMPR)=29.479 E(VDW )=27.558 E(ELEC)=68.200 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=5.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2004.746 E(kin)=6194.024 temperature=450.951 | | Etotal =-8198.770 grad(E)=33.348 E(BOND)=1984.114 E(ANGL)=1725.049 | | E(DIHE)=2302.975 E(IMPR)=312.699 E(VDW )=176.605 E(ELEC)=-14729.798 | | E(HARM)=0.000 E(CDIH)=12.411 E(NCS )=0.000 E(NOE )=17.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2065.795 E(kin)=6171.096 temperature=449.282 | | Etotal =-8236.890 grad(E)=33.413 E(BOND)=2003.404 E(ANGL)=1750.138 | | E(DIHE)=2283.453 E(IMPR)=333.452 E(VDW )=182.027 E(ELEC)=-14829.181 | | E(HARM)=0.000 E(CDIH)=11.738 E(NCS )=0.000 E(NOE )=28.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.959 E(kin)=35.030 temperature=2.550 | | Etotal =43.754 grad(E)=0.204 E(BOND)=36.163 E(ANGL)=23.402 | | E(DIHE)=18.536 E(IMPR)=12.141 E(VDW )=41.773 E(ELEC)=53.494 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=5.348 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1965.693 E(kin)=6199.424 temperature=451.344 | | Etotal =-8165.117 grad(E)=33.543 E(BOND)=2017.473 E(ANGL)=1790.455 | | E(DIHE)=2299.732 E(IMPR)=342.997 E(VDW )=203.163 E(ELEC)=-14859.680 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=27.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.164 E(kin)=50.973 temperature=3.711 | | Etotal =132.952 grad(E)=0.299 E(BOND)=38.884 E(ANGL)=52.689 | | E(DIHE)=20.498 E(IMPR)=25.962 E(VDW )=36.212 E(ELEC)=67.229 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=5.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2128.577 E(kin)=6161.458 temperature=448.580 | | Etotal =-8290.035 grad(E)=33.312 E(BOND)=2030.870 E(ANGL)=1771.727 | | E(DIHE)=2276.790 E(IMPR)=315.332 E(VDW )=152.784 E(ELEC)=-14873.685 | | E(HARM)=0.000 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=28.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2034.295 E(kin)=6194.867 temperature=451.013 | | Etotal =-8229.162 grad(E)=33.459 E(BOND)=2011.157 E(ANGL)=1742.203 | | E(DIHE)=2288.812 E(IMPR)=330.660 E(VDW )=187.119 E(ELEC)=-14827.149 | | E(HARM)=0.000 E(CDIH)=12.654 E(NCS )=0.000 E(NOE )=25.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.555 E(kin)=44.282 temperature=3.224 | | Etotal =76.746 grad(E)=0.240 E(BOND)=43.331 E(ANGL)=26.354 | | E(DIHE)=15.061 E(IMPR)=14.976 E(VDW )=41.470 E(ELEC)=75.956 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=6.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1982.843 E(kin)=6198.284 temperature=451.261 | | Etotal =-8181.128 grad(E)=33.522 E(BOND)=2015.894 E(ANGL)=1778.392 | | E(DIHE)=2297.002 E(IMPR)=339.913 E(VDW )=199.152 E(ELEC)=-14851.547 | | E(HARM)=0.000 E(CDIH)=13.044 E(NCS )=0.000 E(NOE )=27.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.679 E(kin)=49.425 temperature=3.598 | | Etotal =124.494 grad(E)=0.288 E(BOND)=40.135 E(ANGL)=51.887 | | E(DIHE)=19.854 E(IMPR)=24.293 E(VDW )=38.232 E(ELEC)=70.926 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=5.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.00941 0.08442 0.03759 ang. mom. [amu A/ps] : 117885.38319-102349.83984 -24654.84876 kin. ener. [Kcal/mol] : 2.37545 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-2255.921 E(kin)=5894.603 temperature=429.152 | | Etotal =-8150.524 grad(E)=32.979 E(BOND)=1991.560 E(ANGL)=1824.415 | | E(DIHE)=2276.790 E(IMPR)=441.465 E(VDW )=152.784 E(ELEC)=-14873.685 | | E(HARM)=0.000 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=28.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2682.283 E(kin)=5842.609 temperature=425.367 | | Etotal =-8524.893 grad(E)=32.219 E(BOND)=1874.193 E(ANGL)=1738.845 | | E(DIHE)=2288.893 E(IMPR)=346.748 E(VDW )=287.397 E(ELEC)=-15095.013 | | E(HARM)=0.000 E(CDIH)=7.116 E(NCS )=0.000 E(NOE )=26.929 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2527.385 E(kin)=5888.537 temperature=428.710 | | Etotal =-8415.922 grad(E)=32.342 E(BOND)=1932.131 E(ANGL)=1711.774 | | E(DIHE)=2288.167 E(IMPR)=366.392 E(VDW )=249.969 E(ELEC)=-15002.044 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=26.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.760 E(kin)=46.193 temperature=3.363 | | Etotal =107.508 grad(E)=0.379 E(BOND)=40.534 E(ANGL)=35.841 | | E(DIHE)=12.638 E(IMPR)=23.132 E(VDW )=42.914 E(ELEC)=112.634 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=4.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2722.208 E(kin)=5853.336 temperature=426.148 | | Etotal =-8575.544 grad(E)=32.202 E(BOND)=1861.066 E(ANGL)=1694.983 | | E(DIHE)=2285.228 E(IMPR)=335.123 E(VDW )=378.608 E(ELEC)=-15168.447 | | E(HARM)=0.000 E(CDIH)=12.985 E(NCS )=0.000 E(NOE )=24.910 | | 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)=-2687.178 E(kin)=5843.097 temperature=425.402 | | Etotal =-8530.275 grad(E)=32.179 E(BOND)=1921.326 E(ANGL)=1684.245 | | E(DIHE)=2288.069 E(IMPR)=343.192 E(VDW )=331.306 E(ELEC)=-15137.267 | | E(HARM)=0.000 E(CDIH)=11.181 E(NCS )=0.000 E(NOE )=27.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.577 E(kin)=34.541 temperature=2.515 | | Etotal =39.167 grad(E)=0.266 E(BOND)=35.902 E(ANGL)=30.917 | | E(DIHE)=8.891 E(IMPR)=11.892 E(VDW )=55.703 E(ELEC)=60.465 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=1.817 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2607.282 E(kin)=5865.817 temperature=427.056 | | Etotal =-8473.099 grad(E)=32.261 E(BOND)=1926.729 E(ANGL)=1698.010 | | E(DIHE)=2288.118 E(IMPR)=354.792 E(VDW )=290.637 E(ELEC)=-15069.655 | | E(HARM)=0.000 E(CDIH)=11.205 E(NCS )=0.000 E(NOE )=27.066 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.467 E(kin)=46.687 temperature=3.399 | | Etotal =99.072 grad(E)=0.337 E(BOND)=38.668 E(ANGL)=36.190 | | E(DIHE)=10.926 E(IMPR)=21.744 E(VDW )=64.235 E(ELEC)=112.883 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=3.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2804.680 E(kin)=5904.759 temperature=429.891 | | Etotal =-8709.439 grad(E)=32.316 E(BOND)=1865.281 E(ANGL)=1704.975 | | E(DIHE)=2293.832 E(IMPR)=336.617 E(VDW )=298.168 E(ELEC)=-15250.959 | | E(HARM)=0.000 E(CDIH)=14.018 E(NCS )=0.000 E(NOE )=28.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2740.663 E(kin)=5849.619 temperature=425.877 | | Etotal =-8590.282 grad(E)=32.122 E(BOND)=1910.933 E(ANGL)=1700.498 | | E(DIHE)=2282.455 E(IMPR)=342.506 E(VDW )=367.333 E(ELEC)=-15240.988 | | E(HARM)=0.000 E(CDIH)=12.958 E(NCS )=0.000 E(NOE )=34.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.117 E(kin)=45.990 temperature=3.348 | | Etotal =64.915 grad(E)=0.233 E(BOND)=27.075 E(ANGL)=27.996 | | E(DIHE)=6.434 E(IMPR)=10.437 E(VDW )=26.011 E(ELEC)=53.821 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=11.634 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2651.742 E(kin)=5860.418 temperature=426.663 | | Etotal =-8512.160 grad(E)=32.215 E(BOND)=1921.463 E(ANGL)=1698.839 | | E(DIHE)=2286.230 E(IMPR)=350.696 E(VDW )=316.203 E(ELEC)=-15126.766 | | E(HARM)=0.000 E(CDIH)=11.790 E(NCS )=0.000 E(NOE )=29.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.456 E(kin)=47.079 temperature=3.428 | | Etotal =104.879 grad(E)=0.313 E(BOND)=36.008 E(ANGL)=33.701 | | E(DIHE)=10.026 E(IMPR)=19.623 E(VDW )=65.448 E(ELEC)=126.427 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=8.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2851.352 E(kin)=5768.228 temperature=419.951 | | Etotal =-8619.580 grad(E)=32.205 E(BOND)=1876.271 E(ANGL)=1718.054 | | E(DIHE)=2298.199 E(IMPR)=323.463 E(VDW )=300.175 E(ELEC)=-15174.113 | | E(HARM)=0.000 E(CDIH)=10.796 E(NCS )=0.000 E(NOE )=27.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2868.811 E(kin)=5839.020 temperature=425.105 | | Etotal =-8707.830 grad(E)=31.975 E(BOND)=1896.670 E(ANGL)=1702.537 | | E(DIHE)=2300.676 E(IMPR)=331.437 E(VDW )=291.150 E(ELEC)=-15273.906 | | E(HARM)=0.000 E(CDIH)=12.669 E(NCS )=0.000 E(NOE )=30.936 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.764 E(kin)=36.913 temperature=2.687 | | Etotal =36.418 grad(E)=0.156 E(BOND)=27.881 E(ANGL)=35.876 | | E(DIHE)=3.951 E(IMPR)=10.266 E(VDW )=23.409 E(ELEC)=44.007 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=4.974 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2706.009 E(kin)=5855.068 temperature=426.274 | | Etotal =-8561.077 grad(E)=32.155 E(BOND)=1915.265 E(ANGL)=1699.764 | | E(DIHE)=2289.842 E(IMPR)=345.882 E(VDW )=309.940 E(ELEC)=-15163.551 | | E(HARM)=0.000 E(CDIH)=12.009 E(NCS )=0.000 E(NOE )=29.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.486 E(kin)=45.704 temperature=3.327 | | Etotal =125.539 grad(E)=0.301 E(BOND)=35.806 E(ANGL)=34.295 | | E(DIHE)=10.882 E(IMPR)=19.614 E(VDW )=58.883 E(ELEC)=128.574 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=7.392 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : -0.03009 -0.01799 -0.02015 ang. mom. [amu A/ps] :-103915.89681 -35865.47016 -2993.57568 kin. ener. [Kcal/mol] : 0.45019 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-2867.636 E(kin)=5608.246 temperature=408.304 | | Etotal =-8475.883 grad(E)=31.948 E(BOND)=1841.029 E(ANGL)=1767.609 | | E(DIHE)=2298.199 E(IMPR)=452.849 E(VDW )=300.175 E(ELEC)=-15174.113 | | E(HARM)=0.000 E(CDIH)=10.796 E(NCS )=0.000 E(NOE )=27.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3464.553 E(kin)=5558.753 temperature=404.701 | | Etotal =-9023.306 grad(E)=31.179 E(BOND)=1765.389 E(ANGL)=1588.124 | | E(DIHE)=2284.471 E(IMPR)=335.435 E(VDW )=259.663 E(ELEC)=-15298.100 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=28.836 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3236.671 E(kin)=5566.813 temperature=405.288 | | Etotal =-8803.484 grad(E)=31.529 E(BOND)=1828.228 E(ANGL)=1651.687 | | E(DIHE)=2292.440 E(IMPR)=369.157 E(VDW )=292.787 E(ELEC)=-15279.701 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=28.241 | | 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)=154.713 E(kin)=49.197 temperature=3.582 | | Etotal =126.917 grad(E)=0.258 E(BOND)=33.467 E(ANGL)=33.872 | | E(DIHE)=9.703 E(IMPR)=28.816 E(VDW )=20.305 E(ELEC)=36.995 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=2.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3545.329 E(kin)=5530.365 temperature=402.634 | | Etotal =-9075.694 grad(E)=31.113 E(BOND)=1770.001 E(ANGL)=1588.403 | | E(DIHE)=2281.495 E(IMPR)=336.956 E(VDW )=266.892 E(ELEC)=-15348.142 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=20.172 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3514.888 E(kin)=5503.626 temperature=400.687 | | Etotal =-9018.514 grad(E)=31.114 E(BOND)=1803.537 E(ANGL)=1589.434 | | E(DIHE)=2272.872 E(IMPR)=335.957 E(VDW )=300.182 E(ELEC)=-15366.347 | | E(HARM)=0.000 E(CDIH)=14.403 E(NCS )=0.000 E(NOE )=31.448 | | 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)=17.980 E(kin)=28.558 temperature=2.079 | | Etotal =30.947 grad(E)=0.118 E(BOND)=30.930 E(ANGL)=19.220 | | E(DIHE)=6.254 E(IMPR)=9.690 E(VDW )=24.129 E(ELEC)=28.288 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=6.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3375.779 E(kin)=5535.219 temperature=402.987 | | Etotal =-8910.999 grad(E)=31.321 E(BOND)=1815.882 E(ANGL)=1620.560 | | E(DIHE)=2282.656 E(IMPR)=352.557 E(VDW )=296.485 E(ELEC)=-15323.024 | | E(HARM)=0.000 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=29.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.428 E(kin)=51.148 temperature=3.724 | | Etotal =141.747 grad(E)=0.289 E(BOND)=34.508 E(ANGL)=41.560 | | E(DIHE)=12.742 E(IMPR)=27.161 E(VDW )=22.604 E(ELEC)=54.418 | | E(HARM)=0.000 E(CDIH)=3.770 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 | ------------------------------------------------------------------------------- NBONDS: found 552167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3608.830 E(kin)=5447.940 temperature=396.633 | | Etotal =-9056.770 grad(E)=31.137 E(BOND)=1760.049 E(ANGL)=1601.748 | | E(DIHE)=2307.068 E(IMPR)=324.010 E(VDW )=291.313 E(ELEC)=-15381.877 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=26.602 | | 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)=-3586.985 E(kin)=5499.634 temperature=400.397 | | Etotal =-9086.619 grad(E)=31.011 E(BOND)=1797.307 E(ANGL)=1552.835 | | E(DIHE)=2294.304 E(IMPR)=334.478 E(VDW )=323.999 E(ELEC)=-15428.643 | | E(HARM)=0.000 E(CDIH)=11.680 E(NCS )=0.000 E(NOE )=27.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.881 E(kin)=27.176 temperature=1.979 | | Etotal =28.229 grad(E)=0.204 E(BOND)=26.987 E(ANGL)=21.299 | | E(DIHE)=9.434 E(IMPR)=9.144 E(VDW )=26.072 E(ELEC)=37.156 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=4.219 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3446.181 E(kin)=5523.358 temperature=402.124 | | Etotal =-8969.539 grad(E)=31.218 E(BOND)=1809.690 E(ANGL)=1597.985 | | E(DIHE)=2286.539 E(IMPR)=346.531 E(VDW )=305.656 E(ELEC)=-15358.231 | | E(HARM)=0.000 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=29.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.023 E(kin)=47.662 temperature=3.470 | | Etotal =143.228 grad(E)=0.302 E(BOND)=33.366 E(ANGL)=48.187 | | E(DIHE)=12.963 E(IMPR)=24.338 E(VDW )=27.119 E(ELEC)=70.095 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=4.936 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3583.874 E(kin)=5506.356 temperature=400.886 | | Etotal =-9090.230 grad(E)=31.312 E(BOND)=1806.891 E(ANGL)=1657.626 | | E(DIHE)=2276.499 E(IMPR)=340.975 E(VDW )=388.461 E(ELEC)=-15586.993 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=18.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3592.219 E(kin)=5493.632 temperature=399.960 | | Etotal =-9085.851 grad(E)=31.022 E(BOND)=1798.063 E(ANGL)=1576.887 | | E(DIHE)=2282.069 E(IMPR)=341.332 E(VDW )=337.901 E(ELEC)=-15460.157 | | E(HARM)=0.000 E(CDIH)=10.015 E(NCS )=0.000 E(NOE )=28.038 | | 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)=9.165 E(kin)=33.396 temperature=2.431 | | Etotal =35.518 grad(E)=0.358 E(BOND)=27.608 E(ANGL)=34.081 | | E(DIHE)=9.889 E(IMPR)=7.224 E(VDW )=44.410 E(ELEC)=68.830 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=4.432 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3482.691 E(kin)=5515.926 temperature=401.583 | | Etotal =-8998.617 grad(E)=31.169 E(BOND)=1806.784 E(ANGL)=1592.711 | | E(DIHE)=2285.421 E(IMPR)=345.231 E(VDW )=313.717 E(ELEC)=-15383.712 | | E(HARM)=0.000 E(CDIH)=12.444 E(NCS )=0.000 E(NOE )=28.787 | | 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 200 steps ----------------------- | E(kin)+E(total)=165.100 E(kin)=46.349 temperature=3.374 | | Etotal =135.047 grad(E)=0.328 E(BOND)=32.417 E(ANGL)=45.992 | | E(DIHE)=12.419 E(IMPR)=21.502 E(VDW )=35.208 E(ELEC)=82.567 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=4.835 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : -0.01254 -0.00713 -0.02871 ang. mom. [amu A/ps] : 58787.64801 76996.49914 28380.85908 kin. ener. [Kcal/mol] : 0.28434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-3777.338 E(kin)=5160.806 temperature=375.729 | | Etotal =-8938.144 grad(E)=31.149 E(BOND)=1773.480 E(ANGL)=1706.732 | | E(DIHE)=2276.499 E(IMPR)=477.365 E(VDW )=388.461 E(ELEC)=-15586.993 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=18.886 | | 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 554536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4190.862 E(kin)=5191.710 temperature=377.978 | | Etotal =-9382.572 grad(E)=30.486 E(BOND)=1713.551 E(ANGL)=1499.715 | | E(DIHE)=2280.098 E(IMPR)=331.862 E(VDW )=364.406 E(ELEC)=-15606.089 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=24.225 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4048.562 E(kin)=5202.639 temperature=378.774 | | Etotal =-9251.201 grad(E)=30.354 E(BOND)=1738.305 E(ANGL)=1522.567 | | E(DIHE)=2279.567 E(IMPR)=377.077 E(VDW )=344.350 E(ELEC)=-15550.619 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=27.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.993 E(kin)=48.937 temperature=3.563 | | Etotal =108.153 grad(E)=0.451 E(BOND)=34.489 E(ANGL)=44.035 | | E(DIHE)=6.242 E(IMPR)=39.299 E(VDW )=28.070 E(ELEC)=33.778 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4350.541 E(kin)=5189.793 temperature=377.839 | | Etotal =-9540.334 grad(E)=29.861 E(BOND)=1666.512 E(ANGL)=1472.226 | | E(DIHE)=2286.565 E(IMPR)=356.846 E(VDW )=451.810 E(ELEC)=-15813.227 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=33.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4328.916 E(kin)=5169.312 temperature=376.348 | | Etotal =-9498.229 grad(E)=30.026 E(BOND)=1712.087 E(ANGL)=1463.373 | | E(DIHE)=2288.369 E(IMPR)=348.183 E(VDW )=401.369 E(ELEC)=-15747.439 | | E(HARM)=0.000 E(CDIH)=9.907 E(NCS )=0.000 E(NOE )=25.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.264 E(kin)=37.360 temperature=2.720 | | Etotal =32.533 grad(E)=0.294 E(BOND)=31.514 E(ANGL)=27.095 | | E(DIHE)=4.934 E(IMPR)=12.962 E(VDW )=50.218 E(ELEC)=81.902 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=4.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4188.739 E(kin)=5185.976 temperature=377.561 | | Etotal =-9374.715 grad(E)=30.190 E(BOND)=1725.196 E(ANGL)=1492.970 | | E(DIHE)=2283.968 E(IMPR)=362.630 E(VDW )=372.860 E(ELEC)=-15649.029 | | E(HARM)=0.000 E(CDIH)=9.937 E(NCS )=0.000 E(NOE )=26.753 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.636 E(kin)=46.615 temperature=3.394 | | Etotal =147.083 grad(E)=0.415 E(BOND)=35.541 E(ANGL)=47.038 | | E(DIHE)=7.143 E(IMPR)=32.633 E(VDW )=49.676 E(ELEC)=116.657 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4462.688 E(kin)=5230.702 temperature=380.817 | | Etotal =-9693.391 grad(E)=29.433 E(BOND)=1636.328 E(ANGL)=1420.383 | | E(DIHE)=2293.938 E(IMPR)=327.388 E(VDW )=409.611 E(ELEC)=-15817.428 | | E(HARM)=0.000 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=20.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4382.742 E(kin)=5165.179 temperature=376.047 | | Etotal =-9547.920 grad(E)=30.000 E(BOND)=1718.522 E(ANGL)=1464.142 | | E(DIHE)=2283.951 E(IMPR)=333.283 E(VDW )=462.917 E(ELEC)=-15847.680 | | E(HARM)=0.000 E(CDIH)=12.607 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.410 E(kin)=31.185 temperature=2.270 | | Etotal =53.512 grad(E)=0.228 E(BOND)=32.427 E(ANGL)=31.645 | | E(DIHE)=7.619 E(IMPR)=17.577 E(VDW )=19.287 E(ELEC)=36.421 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=4.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4253.407 E(kin)=5179.043 temperature=377.056 | | Etotal =-9432.450 grad(E)=30.127 E(BOND)=1722.971 E(ANGL)=1483.361 | | E(DIHE)=2283.962 E(IMPR)=352.848 E(VDW )=402.879 E(ELEC)=-15715.246 | | E(HARM)=0.000 E(CDIH)=10.827 E(NCS )=0.000 E(NOE )=25.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.485 E(kin)=43.231 temperature=3.147 | | Etotal =148.470 grad(E)=0.374 E(BOND)=34.677 E(ANGL)=44.649 | | E(DIHE)=7.305 E(IMPR)=31.691 E(VDW )=59.761 E(ELEC)=135.219 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=4.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4499.493 E(kin)=5206.575 temperature=379.061 | | Etotal =-9706.068 grad(E)=29.628 E(BOND)=1675.307 E(ANGL)=1406.781 | | E(DIHE)=2289.120 E(IMPR)=334.615 E(VDW )=519.564 E(ELEC)=-15963.929 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=23.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4507.777 E(kin)=5154.841 temperature=375.294 | | Etotal =-9662.618 grad(E)=29.808 E(BOND)=1704.539 E(ANGL)=1475.816 | | E(DIHE)=2289.425 E(IMPR)=334.417 E(VDW )=413.958 E(ELEC)=-15918.313 | | E(HARM)=0.000 E(CDIH)=12.507 E(NCS )=0.000 E(NOE )=25.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.889 E(kin)=34.738 temperature=2.529 | | Etotal =38.969 grad(E)=0.353 E(BOND)=33.312 E(ANGL)=29.340 | | E(DIHE)=4.708 E(IMPR)=11.473 E(VDW )=72.417 E(ELEC)=63.668 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4316.999 E(kin)=5172.993 temperature=376.616 | | Etotal =-9489.992 grad(E)=30.047 E(BOND)=1718.363 E(ANGL)=1481.475 | | E(DIHE)=2285.328 E(IMPR)=348.240 E(VDW )=405.649 E(ELEC)=-15766.013 | | E(HARM)=0.000 E(CDIH)=11.247 E(NCS )=0.000 E(NOE )=25.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.768 E(kin)=42.582 temperature=3.100 | | Etotal =163.846 grad(E)=0.394 E(BOND)=35.256 E(ANGL)=41.486 | | E(DIHE)=7.153 E(IMPR)=29.152 E(VDW )=63.345 E(ELEC)=149.861 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=4.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.04940 0.08217 -0.00884 ang. mom. [amu A/ps] : 117706.42849 -66155.63965 43899.33741 kin. ener. [Kcal/mol] : 2.55254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-4727.631 E(kin)=4828.383 temperature=351.527 | | Etotal =-9556.014 grad(E)=29.605 E(BOND)=1645.808 E(ANGL)=1452.488 | | E(DIHE)=2289.120 E(IMPR)=468.461 E(VDW )=519.564 E(ELEC)=-15963.929 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=23.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5056.783 E(kin)=4805.313 temperature=349.847 | | Etotal =-9862.096 grad(E)=29.313 E(BOND)=1678.664 E(ANGL)=1378.330 | | E(DIHE)=2285.009 E(IMPR)=332.743 E(VDW )=392.068 E(ELEC)=-15969.281 | | E(HARM)=0.000 E(CDIH)=11.272 E(NCS )=0.000 E(NOE )=29.099 | | 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)=-4915.060 E(kin)=4848.072 temperature=352.960 | | Etotal =-9763.132 grad(E)=29.405 E(BOND)=1702.050 E(ANGL)=1397.761 | | E(DIHE)=2289.873 E(IMPR)=347.870 E(VDW )=421.740 E(ELEC)=-15960.631 | | E(HARM)=0.000 E(CDIH)=11.133 E(NCS )=0.000 E(NOE )=27.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.447 E(kin)=32.839 temperature=2.391 | | Etotal =104.671 grad(E)=0.294 E(BOND)=26.081 E(ANGL)=37.678 | | E(DIHE)=5.874 E(IMPR)=30.664 E(VDW )=36.640 E(ELEC)=39.309 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=3.918 | | 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 557999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5097.272 E(kin)=4864.571 temperature=354.161 | | Etotal =-9961.843 grad(E)=28.852 E(BOND)=1678.520 E(ANGL)=1342.953 | | E(DIHE)=2297.429 E(IMPR)=337.391 E(VDW )=537.207 E(ELEC)=-16193.110 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=24.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5078.948 E(kin)=4812.828 temperature=350.394 | | Etotal =-9891.777 grad(E)=29.167 E(BOND)=1680.090 E(ANGL)=1386.592 | | E(DIHE)=2291.497 E(IMPR)=325.578 E(VDW )=424.076 E(ELEC)=-16036.058 | | E(HARM)=0.000 E(CDIH)=10.677 E(NCS )=0.000 E(NOE )=25.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.419 E(kin)=31.393 temperature=2.286 | | Etotal =33.675 grad(E)=0.317 E(BOND)=30.770 E(ANGL)=26.566 | | E(DIHE)=5.925 E(IMPR)=10.638 E(VDW )=56.811 E(ELEC)=75.152 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=1.778 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4997.004 E(kin)=4830.450 temperature=351.677 | | Etotal =-9827.454 grad(E)=29.286 E(BOND)=1691.070 E(ANGL)=1392.176 | | E(DIHE)=2290.685 E(IMPR)=336.724 E(VDW )=422.908 E(ELEC)=-15998.344 | | E(HARM)=0.000 E(CDIH)=10.905 E(NCS )=0.000 E(NOE )=26.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.487 E(kin)=36.640 temperature=2.668 | | Etotal =100.908 grad(E)=0.328 E(BOND)=30.563 E(ANGL)=33.074 | | E(DIHE)=5.955 E(IMPR)=25.514 E(VDW )=47.816 E(ELEC)=70.844 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=3.111 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5159.049 E(kin)=4780.299 temperature=348.026 | | Etotal =-9939.348 grad(E)=29.031 E(BOND)=1683.053 E(ANGL)=1375.390 | | E(DIHE)=2296.819 E(IMPR)=284.484 E(VDW )=427.808 E(ELEC)=-16054.003 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=35.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5138.607 E(kin)=4813.384 temperature=350.435 | | Etotal =-9951.991 grad(E)=29.106 E(BOND)=1686.465 E(ANGL)=1365.125 | | E(DIHE)=2298.163 E(IMPR)=328.140 E(VDW )=493.412 E(ELEC)=-16160.476 | | E(HARM)=0.000 E(CDIH)=11.446 E(NCS )=0.000 E(NOE )=25.734 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.931 E(kin)=21.177 temperature=1.542 | | Etotal =24.828 grad(E)=0.111 E(BOND)=21.820 E(ANGL)=19.839 | | E(DIHE)=5.855 E(IMPR)=14.760 E(VDW )=30.512 E(ELEC)=49.400 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=3.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5044.205 E(kin)=4824.762 temperature=351.263 | | Etotal =-9868.967 grad(E)=29.226 E(BOND)=1689.535 E(ANGL)=1383.159 | | E(DIHE)=2293.178 E(IMPR)=333.863 E(VDW )=446.409 E(ELEC)=-16052.388 | | E(HARM)=0.000 E(CDIH)=11.085 E(NCS )=0.000 E(NOE )=26.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.780 E(kin)=33.305 temperature=2.425 | | Etotal =102.177 grad(E)=0.288 E(BOND)=28.038 E(ANGL)=31.985 | | E(DIHE)=6.892 E(IMPR)=22.869 E(VDW )=54.214 E(ELEC)=100.004 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=3.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5177.011 E(kin)=4788.940 temperature=348.655 | | Etotal =-9965.950 grad(E)=29.343 E(BOND)=1673.979 E(ANGL)=1376.126 | | E(DIHE)=2304.968 E(IMPR)=345.743 E(VDW )=464.428 E(ELEC)=-16159.411 | | E(HARM)=0.000 E(CDIH)=11.652 E(NCS )=0.000 E(NOE )=16.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5136.894 E(kin)=4810.857 temperature=350.251 | | Etotal =-9947.751 grad(E)=29.063 E(BOND)=1680.361 E(ANGL)=1347.902 | | E(DIHE)=2298.972 E(IMPR)=333.537 E(VDW )=467.458 E(ELEC)=-16112.157 | | E(HARM)=0.000 E(CDIH)=9.741 E(NCS )=0.000 E(NOE )=26.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.447 E(kin)=39.281 temperature=2.860 | | Etotal =48.370 grad(E)=0.172 E(BOND)=17.306 E(ANGL)=21.747 | | E(DIHE)=7.484 E(IMPR)=17.837 E(VDW )=25.059 E(ELEC)=32.674 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=6.462 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5067.377 E(kin)=4821.286 temperature=351.010 | | Etotal =-9888.663 grad(E)=29.185 E(BOND)=1687.241 E(ANGL)=1374.345 | | E(DIHE)=2294.626 E(IMPR)=333.781 E(VDW )=451.671 E(ELEC)=-16067.331 | | E(HARM)=0.000 E(CDIH)=10.749 E(NCS )=0.000 E(NOE )=26.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.346 E(kin)=35.411 temperature=2.578 | | Etotal =97.872 grad(E)=0.273 E(BOND)=26.082 E(ANGL)=33.446 | | E(DIHE)=7.478 E(IMPR)=21.721 E(VDW )=49.441 E(ELEC)=91.855 | | E(HARM)=0.000 E(CDIH)=2.645 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.02573 -0.06172 0.01596 ang. mom. [amu A/ps] : 100461.31597 -2691.84550 240197.48823 kin. ener. [Kcal/mol] : 1.30116 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-5303.024 E(kin)=4511.219 temperature=328.436 | | Etotal =-9814.243 grad(E)=29.449 E(BOND)=1643.123 E(ANGL)=1420.392 | | E(DIHE)=2304.968 E(IMPR)=484.040 E(VDW )=464.428 E(ELEC)=-16159.411 | | E(HARM)=0.000 E(CDIH)=11.652 E(NCS )=0.000 E(NOE )=16.564 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5801.896 E(kin)=4481.537 temperature=326.275 | | Etotal =-10283.433 grad(E)=28.024 E(BOND)=1592.222 E(ANGL)=1312.914 | | E(DIHE)=2287.741 E(IMPR)=302.793 E(VDW )=484.810 E(ELEC)=-16301.249 | | E(HARM)=0.000 E(CDIH)=11.171 E(NCS )=0.000 E(NOE )=26.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5620.932 E(kin)=4523.229 temperature=329.310 | | Etotal =-10144.161 grad(E)=28.581 E(BOND)=1623.828 E(ANGL)=1340.447 | | E(DIHE)=2297.223 E(IMPR)=345.468 E(VDW )=466.205 E(ELEC)=-16252.409 | | E(HARM)=0.000 E(CDIH)=10.299 E(NCS )=0.000 E(NOE )=24.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.176 E(kin)=49.884 temperature=3.632 | | Etotal =126.636 grad(E)=0.411 E(BOND)=35.780 E(ANGL)=34.106 | | E(DIHE)=9.457 E(IMPR)=34.010 E(VDW )=15.278 E(ELEC)=53.476 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=4.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5918.403 E(kin)=4443.829 temperature=323.530 | | Etotal =-10362.232 grad(E)=28.303 E(BOND)=1626.910 E(ANGL)=1309.282 | | E(DIHE)=2293.603 E(IMPR)=314.469 E(VDW )=456.133 E(ELEC)=-16401.609 | | E(HARM)=0.000 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=27.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5894.844 E(kin)=4478.940 temperature=326.086 | | Etotal =-10373.783 grad(E)=28.168 E(BOND)=1592.385 E(ANGL)=1302.378 | | E(DIHE)=2292.857 E(IMPR)=314.683 E(VDW )=452.584 E(ELEC)=-16365.872 | | E(HARM)=0.000 E(CDIH)=11.140 E(NCS )=0.000 E(NOE )=26.061 | | 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)=43.464 E(kin)=37.435 temperature=2.725 | | Etotal =43.328 grad(E)=0.244 E(BOND)=33.810 E(ANGL)=29.301 | | E(DIHE)=4.531 E(IMPR)=10.023 E(VDW )=20.980 E(ELEC)=32.250 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=3.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5757.888 E(kin)=4501.084 temperature=327.698 | | Etotal =-10258.972 grad(E)=28.375 E(BOND)=1608.106 E(ANGL)=1321.412 | | E(DIHE)=2295.040 E(IMPR)=330.076 E(VDW )=459.395 E(ELEC)=-16309.140 | | E(HARM)=0.000 E(CDIH)=10.719 E(NCS )=0.000 E(NOE )=25.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.433 E(kin)=49.348 temperature=3.593 | | Etotal =148.791 grad(E)=0.396 E(BOND)=38.195 E(ANGL)=37.057 | | E(DIHE)=7.729 E(IMPR)=29.419 E(VDW )=19.575 E(ELEC)=71.891 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=4.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5970.766 E(kin)=4491.091 temperature=326.970 | | Etotal =-10461.857 grad(E)=28.025 E(BOND)=1610.494 E(ANGL)=1245.929 | | E(DIHE)=2295.214 E(IMPR)=299.816 E(VDW )=599.931 E(ELEC)=-16547.554 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=26.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5938.946 E(kin)=4471.268 temperature=325.527 | | Etotal =-10410.214 grad(E)=28.159 E(BOND)=1595.491 E(ANGL)=1285.691 | | E(DIHE)=2279.524 E(IMPR)=314.015 E(VDW )=543.098 E(ELEC)=-16463.933 | | E(HARM)=0.000 E(CDIH)=11.758 E(NCS )=0.000 E(NOE )=24.140 | | 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)=25.036 E(kin)=33.625 temperature=2.448 | | Etotal =41.070 grad(E)=0.217 E(BOND)=29.443 E(ANGL)=29.538 | | E(DIHE)=7.324 E(IMPR)=12.698 E(VDW )=45.378 E(ELEC)=49.911 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=2.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5818.241 E(kin)=4491.145 temperature=326.974 | | Etotal =-10309.386 grad(E)=28.303 E(BOND)=1603.901 E(ANGL)=1309.505 | | E(DIHE)=2289.868 E(IMPR)=324.722 E(VDW )=487.296 E(ELEC)=-16360.738 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=24.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.066 E(kin)=46.882 temperature=3.413 | | Etotal =142.844 grad(E)=0.361 E(BOND)=36.012 E(ANGL)=38.599 | | E(DIHE)=10.545 E(IMPR)=26.231 E(VDW )=49.988 E(ELEC)=97.982 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=3.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6048.987 E(kin)=4493.616 temperature=327.154 | | Etotal =-10542.604 grad(E)=27.753 E(BOND)=1601.672 E(ANGL)=1265.992 | | E(DIHE)=2276.691 E(IMPR)=303.807 E(VDW )=569.203 E(ELEC)=-16599.524 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=22.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6008.176 E(kin)=4473.264 temperature=325.673 | | Etotal =-10481.440 grad(E)=28.067 E(BOND)=1594.366 E(ANGL)=1266.963 | | E(DIHE)=2288.991 E(IMPR)=311.283 E(VDW )=546.754 E(ELEC)=-16525.724 | | E(HARM)=0.000 E(CDIH)=12.295 E(NCS )=0.000 E(NOE )=23.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.026 E(kin)=35.181 temperature=2.561 | | Etotal =39.069 grad(E)=0.203 E(BOND)=30.797 E(ANGL)=22.896 | | E(DIHE)=8.680 E(IMPR)=12.045 E(VDW )=20.602 E(ELEC)=35.960 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=2.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5865.724 E(kin)=4486.675 temperature=326.649 | | Etotal =-10352.400 grad(E)=28.244 E(BOND)=1601.517 E(ANGL)=1298.870 | | E(DIHE)=2289.649 E(IMPR)=321.362 E(VDW )=502.160 E(ELEC)=-16401.984 | | E(HARM)=0.000 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=24.653 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.509 E(kin)=44.920 temperature=3.270 | | Etotal =145.724 grad(E)=0.344 E(BOND)=35.026 E(ANGL)=39.847 | | E(DIHE)=10.119 E(IMPR)=24.211 E(VDW )=51.411 E(ELEC)=112.372 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=3.540 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : -0.04309 -0.01842 -0.00799 ang. mom. [amu A/ps] : 40638.11405-165354.80520 215375.34737 kin. ener. [Kcal/mol] : 0.62220 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-6281.849 E(kin)=4126.703 temperature=300.441 | | Etotal =-10408.552 grad(E)=27.950 E(BOND)=1573.403 E(ANGL)=1309.672 | | E(DIHE)=2276.691 E(IMPR)=422.448 E(VDW )=569.203 E(ELEC)=-16599.524 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=22.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6682.442 E(kin)=4132.916 temperature=300.894 | | Etotal =-10815.358 grad(E)=27.290 E(BOND)=1535.306 E(ANGL)=1191.636 | | E(DIHE)=2279.517 E(IMPR)=295.643 E(VDW )=575.009 E(ELEC)=-16738.122 | | E(HARM)=0.000 E(CDIH)=11.875 E(NCS )=0.000 E(NOE )=33.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6521.320 E(kin)=4170.269 temperature=303.613 | | Etotal =-10691.588 grad(E)=27.418 E(BOND)=1516.851 E(ANGL)=1262.289 | | E(DIHE)=2284.453 E(IMPR)=315.841 E(VDW )=505.050 E(ELEC)=-16615.698 | | E(HARM)=0.000 E(CDIH)=13.800 E(NCS )=0.000 E(NOE )=25.826 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.352 E(kin)=35.648 temperature=2.595 | | Etotal =111.120 grad(E)=0.340 E(BOND)=35.173 E(ANGL)=32.807 | | E(DIHE)=6.681 E(IMPR)=25.993 E(VDW )=41.454 E(ELEC)=90.637 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=2.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6721.665 E(kin)=4160.142 temperature=302.876 | | Etotal =-10881.807 grad(E)=27.339 E(BOND)=1488.924 E(ANGL)=1237.387 | | E(DIHE)=2295.104 E(IMPR)=314.540 E(VDW )=603.308 E(ELEC)=-16856.841 | | E(HARM)=0.000 E(CDIH)=12.118 E(NCS )=0.000 E(NOE )=23.653 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6709.688 E(kin)=4125.921 temperature=300.385 | | Etotal =-10835.609 grad(E)=27.178 E(BOND)=1510.484 E(ANGL)=1214.845 | | E(DIHE)=2283.283 E(IMPR)=311.847 E(VDW )=607.126 E(ELEC)=-16803.662 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=28.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.024 E(kin)=26.144 temperature=1.903 | | Etotal =31.954 grad(E)=0.238 E(BOND)=42.365 E(ANGL)=23.645 | | E(DIHE)=7.091 E(IMPR)=21.144 E(VDW )=11.034 E(ELEC)=49.368 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6615.504 E(kin)=4148.095 temperature=301.999 | | Etotal =-10763.599 grad(E)=27.298 E(BOND)=1513.667 E(ANGL)=1238.567 | | E(DIHE)=2283.868 E(IMPR)=313.844 E(VDW )=556.088 E(ELEC)=-16709.680 | | E(HARM)=0.000 E(CDIH)=13.079 E(NCS )=0.000 E(NOE )=26.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.626 E(kin)=38.325 temperature=2.790 | | Etotal =108.949 grad(E)=0.317 E(BOND)=39.065 E(ANGL)=37.154 | | E(DIHE)=6.913 E(IMPR)=23.777 E(VDW )=59.371 E(ELEC)=118.991 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=4.673 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6820.207 E(kin)=4170.244 temperature=303.611 | | Etotal =-10990.451 grad(E)=26.869 E(BOND)=1460.606 E(ANGL)=1202.881 | | E(DIHE)=2292.226 E(IMPR)=301.670 E(VDW )=554.179 E(ELEC)=-16839.262 | | E(HARM)=0.000 E(CDIH)=10.773 E(NCS )=0.000 E(NOE )=26.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6793.324 E(kin)=4132.784 temperature=300.884 | | Etotal =-10926.108 grad(E)=27.056 E(BOND)=1493.741 E(ANGL)=1208.226 | | E(DIHE)=2302.493 E(IMPR)=299.049 E(VDW )=559.180 E(ELEC)=-16827.784 | | E(HARM)=0.000 E(CDIH)=13.010 E(NCS )=0.000 E(NOE )=25.977 | | 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)=19.016 E(kin)=25.641 temperature=1.867 | | Etotal =23.697 grad(E)=0.171 E(BOND)=33.994 E(ANGL)=18.993 | | E(DIHE)=6.965 E(IMPR)=10.271 E(VDW )=16.591 E(ELEC)=27.896 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=2.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6674.777 E(kin)=4142.991 temperature=301.627 | | Etotal =-10817.768 grad(E)=27.218 E(BOND)=1507.025 E(ANGL)=1228.453 | | E(DIHE)=2290.077 E(IMPR)=308.912 E(VDW )=557.118 E(ELEC)=-16749.048 | | E(HARM)=0.000 E(CDIH)=13.056 E(NCS )=0.000 E(NOE )=26.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.459 E(kin)=35.362 temperature=2.575 | | Etotal =118.191 grad(E)=0.300 E(BOND)=38.611 E(ANGL)=35.286 | | E(DIHE)=11.186 E(IMPR)=21.464 E(VDW )=49.435 E(ELEC)=113.129 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=4.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6875.587 E(kin)=4134.059 temperature=300.977 | | Etotal =-11009.646 grad(E)=27.021 E(BOND)=1436.425 E(ANGL)=1207.887 | | E(DIHE)=2298.218 E(IMPR)=318.613 E(VDW )=497.365 E(ELEC)=-16798.326 | | E(HARM)=0.000 E(CDIH)=10.958 E(NCS )=0.000 E(NOE )=19.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6870.931 E(kin)=4126.639 temperature=300.437 | | Etotal =-10997.570 grad(E)=26.917 E(BOND)=1488.707 E(ANGL)=1198.164 | | E(DIHE)=2288.150 E(IMPR)=300.282 E(VDW )=537.653 E(ELEC)=-16843.424 | | E(HARM)=0.000 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=22.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.679 E(kin)=22.613 temperature=1.646 | | Etotal =20.813 grad(E)=0.197 E(BOND)=36.085 E(ANGL)=16.565 | | E(DIHE)=5.926 E(IMPR)=9.062 E(VDW )=22.658 E(ELEC)=27.368 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=4.079 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6723.816 E(kin)=4138.903 temperature=301.330 | | Etotal =-10862.719 grad(E)=27.142 E(BOND)=1502.446 E(ANGL)=1220.881 | | E(DIHE)=2289.595 E(IMPR)=306.755 E(VDW )=552.252 E(ELEC)=-16772.642 | | E(HARM)=0.000 E(CDIH)=12.289 E(NCS )=0.000 E(NOE )=25.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.993 E(kin)=33.404 temperature=2.432 | | Etotal =129.022 grad(E)=0.307 E(BOND)=38.815 E(ANGL)=34.270 | | E(DIHE)=10.164 E(IMPR)=19.494 E(VDW )=45.081 E(ELEC)=107.033 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=4.465 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.00551 0.01355 -0.01612 ang. mom. [amu A/ps] : -9403.82369 -44518.77948 39865.03373 kin. ener. [Kcal/mol] : 0.13044 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-7130.346 E(kin)=3764.673 temperature=274.084 | | Etotal =-10895.019 grad(E)=27.420 E(BOND)=1410.767 E(ANGL)=1248.354 | | E(DIHE)=2298.218 E(IMPR)=418.430 E(VDW )=497.365 E(ELEC)=-16798.326 | | E(HARM)=0.000 E(CDIH)=10.958 E(NCS )=0.000 E(NOE )=19.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7528.844 E(kin)=3806.796 temperature=277.151 | | Etotal =-11335.639 grad(E)=26.180 E(BOND)=1361.991 E(ANGL)=1123.385 | | E(DIHE)=2302.278 E(IMPR)=260.137 E(VDW )=519.636 E(ELEC)=-16943.724 | | E(HARM)=0.000 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=30.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7353.312 E(kin)=3826.506 temperature=278.586 | | Etotal =-11179.818 grad(E)=26.426 E(BOND)=1437.895 E(ANGL)=1147.750 | | E(DIHE)=2297.644 E(IMPR)=305.549 E(VDW )=524.300 E(ELEC)=-16930.090 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=27.453 | | 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 50 steps ----------------------- | E(kin)+E(total)=119.014 E(kin)=30.308 temperature=2.207 | | Etotal =112.050 grad(E)=0.326 E(BOND)=51.500 E(ANGL)=32.484 | | E(DIHE)=5.029 E(IMPR)=27.400 E(VDW )=20.071 E(ELEC)=87.447 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=4.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7619.329 E(kin)=3790.476 temperature=275.963 | | Etotal =-11409.805 grad(E)=25.850 E(BOND)=1330.297 E(ANGL)=1106.191 | | E(DIHE)=2295.911 E(IMPR)=273.920 E(VDW )=583.480 E(ELEC)=-17041.736 | | E(HARM)=0.000 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=28.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7581.450 E(kin)=3787.950 temperature=275.779 | | Etotal =-11369.400 grad(E)=26.018 E(BOND)=1409.889 E(ANGL)=1118.427 | | E(DIHE)=2297.636 E(IMPR)=275.873 E(VDW )=559.422 E(ELEC)=-17067.593 | | E(HARM)=0.000 E(CDIH)=10.932 E(NCS )=0.000 E(NOE )=26.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.511 E(kin)=25.102 temperature=1.828 | | Etotal =32.395 grad(E)=0.252 E(BOND)=46.170 E(ANGL)=28.120 | | E(DIHE)=4.892 E(IMPR)=10.383 E(VDW )=43.491 E(ELEC)=69.821 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=3.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7467.381 E(kin)=3807.228 temperature=277.182 | | Etotal =-11274.609 grad(E)=26.222 E(BOND)=1423.892 E(ANGL)=1133.089 | | E(DIHE)=2297.640 E(IMPR)=290.711 E(VDW )=541.861 E(ELEC)=-16998.841 | | E(HARM)=0.000 E(CDIH)=10.306 E(NCS )=0.000 E(NOE )=26.734 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.644 E(kin)=33.852 temperature=2.465 | | Etotal =125.649 grad(E)=0.356 E(BOND)=50.873 E(ANGL)=33.733 | | E(DIHE)=4.961 E(IMPR)=25.484 E(VDW )=38.152 E(ELEC)=104.823 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=4.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7656.358 E(kin)=3839.494 temperature=279.531 | | Etotal =-11495.851 grad(E)=25.446 E(BOND)=1339.003 E(ANGL)=1091.517 | | E(DIHE)=2277.807 E(IMPR)=279.152 E(VDW )=673.480 E(ELEC)=-17185.389 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=18.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7638.665 E(kin)=3782.468 temperature=275.380 | | Etotal =-11421.133 grad(E)=25.873 E(BOND)=1404.582 E(ANGL)=1110.521 | | E(DIHE)=2288.608 E(IMPR)=271.085 E(VDW )=655.267 E(ELEC)=-17189.047 | | E(HARM)=0.000 E(CDIH)=11.841 E(NCS )=0.000 E(NOE )=26.010 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.501 E(kin)=26.144 temperature=1.903 | | Etotal =28.507 grad(E)=0.221 E(BOND)=41.980 E(ANGL)=22.833 | | E(DIHE)=4.201 E(IMPR)=9.817 E(VDW )=33.160 E(ELEC)=55.917 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=3.037 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7524.476 E(kin)=3798.974 temperature=276.581 | | Etotal =-11323.450 grad(E)=26.106 E(BOND)=1417.455 E(ANGL)=1125.566 | | E(DIHE)=2294.629 E(IMPR)=284.169 E(VDW )=579.663 E(ELEC)=-17062.243 | | E(HARM)=0.000 E(CDIH)=10.818 E(NCS )=0.000 E(NOE )=26.493 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.875 E(kin)=33.587 temperature=2.445 | | Etotal =124.768 grad(E)=0.357 E(BOND)=48.945 E(ANGL)=32.335 | | E(DIHE)=6.357 E(IMPR)=23.467 E(VDW )=64.768 E(ELEC)=128.090 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7733.198 E(kin)=3773.153 temperature=274.702 | | Etotal =-11506.352 grad(E)=25.546 E(BOND)=1340.996 E(ANGL)=1137.699 | | E(DIHE)=2279.282 E(IMPR)=297.735 E(VDW )=688.534 E(ELEC)=-17281.172 | | E(HARM)=0.000 E(CDIH)=10.912 E(NCS )=0.000 E(NOE )=19.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7690.280 E(kin)=3785.205 temperature=275.579 | | Etotal =-11475.485 grad(E)=25.780 E(BOND)=1407.830 E(ANGL)=1114.999 | | E(DIHE)=2284.732 E(IMPR)=273.381 E(VDW )=686.863 E(ELEC)=-17279.763 | | E(HARM)=0.000 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=26.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.119 E(kin)=27.698 temperature=2.017 | | Etotal =37.331 grad(E)=0.238 E(BOND)=46.163 E(ANGL)=31.624 | | E(DIHE)=4.677 E(IMPR)=11.156 E(VDW )=13.871 E(ELEC)=44.546 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=6.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7565.927 E(kin)=3795.532 temperature=276.331 | | Etotal =-11361.459 grad(E)=26.024 E(BOND)=1415.049 E(ANGL)=1122.924 | | E(DIHE)=2292.155 E(IMPR)=281.472 E(VDW )=606.463 E(ELEC)=-17116.623 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=26.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.859 E(kin)=32.763 temperature=2.385 | | Etotal =127.897 grad(E)=0.360 E(BOND)=48.444 E(ANGL)=32.483 | | E(DIHE)=7.358 E(IMPR)=21.586 E(VDW )=73.137 E(ELEC)=147.217 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=4.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.03320 0.04750 0.01772 ang. mom. [amu A/ps] : 85997.48531 -3941.12168 131261.64165 kin. ener. [Kcal/mol] : 1.01127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-7996.550 E(kin)=3397.084 temperature=247.322 | | Etotal =-11393.634 grad(E)=26.146 E(BOND)=1316.744 E(ANGL)=1179.282 | | E(DIHE)=2279.282 E(IMPR)=393.121 E(VDW )=688.534 E(ELEC)=-17281.172 | | E(HARM)=0.000 E(CDIH)=10.912 E(NCS )=0.000 E(NOE )=19.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8424.275 E(kin)=3526.695 temperature=256.758 | | Etotal =-11950.970 grad(E)=24.433 E(BOND)=1247.476 E(ANGL)=994.235 | | E(DIHE)=2298.250 E(IMPR)=267.760 E(VDW )=667.804 E(ELEC)=-17458.640 | | E(HARM)=0.000 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=22.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8237.596 E(kin)=3488.423 temperature=253.972 | | Etotal =-11726.019 grad(E)=25.092 E(BOND)=1344.281 E(ANGL)=1057.774 | | E(DIHE)=2288.825 E(IMPR)=278.769 E(VDW )=666.117 E(ELEC)=-17394.757 | | E(HARM)=0.000 E(CDIH)=9.559 E(NCS )=0.000 E(NOE )=23.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.940 E(kin)=36.547 temperature=2.661 | | Etotal =127.035 grad(E)=0.344 E(BOND)=47.982 E(ANGL)=33.097 | | E(DIHE)=5.353 E(IMPR)=21.835 E(VDW )=22.854 E(ELEC)=66.429 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=4.718 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8471.496 E(kin)=3427.104 temperature=249.508 | | Etotal =-11898.600 grad(E)=24.829 E(BOND)=1292.758 E(ANGL)=995.068 | | E(DIHE)=2316.753 E(IMPR)=265.604 E(VDW )=752.656 E(ELEC)=-17552.546 | | E(HARM)=0.000 E(CDIH)=12.793 E(NCS )=0.000 E(NOE )=18.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8453.476 E(kin)=3437.402 temperature=250.257 | | Etotal =-11890.877 grad(E)=24.749 E(BOND)=1320.409 E(ANGL)=1011.285 | | E(DIHE)=2307.427 E(IMPR)=270.351 E(VDW )=701.396 E(ELEC)=-17540.464 | | E(HARM)=0.000 E(CDIH)=12.467 E(NCS )=0.000 E(NOE )=26.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.911 E(kin)=24.293 temperature=1.769 | | Etotal =23.992 grad(E)=0.132 E(BOND)=44.154 E(ANGL)=17.487 | | E(DIHE)=7.981 E(IMPR)=8.408 E(VDW )=22.793 E(ELEC)=49.752 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=3.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8345.536 E(kin)=3462.912 temperature=252.115 | | Etotal =-11808.448 grad(E)=24.921 E(BOND)=1332.345 E(ANGL)=1034.530 | | E(DIHE)=2298.126 E(IMPR)=274.560 E(VDW )=683.757 E(ELEC)=-17467.610 | | E(HARM)=0.000 E(CDIH)=11.013 E(NCS )=0.000 E(NOE )=24.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.771 E(kin)=40.171 temperature=2.925 | | Etotal =123.091 grad(E)=0.312 E(BOND)=47.628 E(ANGL)=35.227 | | E(DIHE)=11.519 E(IMPR)=17.072 E(VDW )=28.845 E(ELEC)=93.551 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=4.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8533.894 E(kin)=3439.798 temperature=250.432 | | Etotal =-11973.692 grad(E)=24.470 E(BOND)=1253.039 E(ANGL)=1007.117 | | E(DIHE)=2309.182 E(IMPR)=251.060 E(VDW )=639.622 E(ELEC)=-17470.776 | | E(HARM)=0.000 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=28.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8519.536 E(kin)=3441.609 temperature=250.564 | | Etotal =-11961.145 grad(E)=24.669 E(BOND)=1321.841 E(ANGL)=1009.514 | | E(DIHE)=2303.965 E(IMPR)=261.949 E(VDW )=696.936 E(ELEC)=-17591.012 | | E(HARM)=0.000 E(CDIH)=10.533 E(NCS )=0.000 E(NOE )=25.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.224 E(kin)=24.017 temperature=1.749 | | Etotal =30.286 grad(E)=0.154 E(BOND)=46.700 E(ANGL)=15.418 | | E(DIHE)=5.653 E(IMPR)=10.600 E(VDW )=31.125 E(ELEC)=45.112 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=2.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8403.536 E(kin)=3455.811 temperature=251.598 | | Etotal =-11859.347 grad(E)=24.837 E(BOND)=1328.844 E(ANGL)=1026.191 | | E(DIHE)=2300.072 E(IMPR)=270.356 E(VDW )=688.150 E(ELEC)=-17508.744 | | E(HARM)=0.000 E(CDIH)=10.853 E(NCS )=0.000 E(NOE )=24.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.067 E(kin)=36.999 temperature=2.694 | | Etotal =124.852 grad(E)=0.295 E(BOND)=47.579 E(ANGL)=32.335 | | E(DIHE)=10.329 E(IMPR)=16.343 E(VDW )=30.269 E(ELEC)=99.483 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=3.994 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8469.813 E(kin)=3445.572 temperature=250.852 | | Etotal =-11915.385 grad(E)=24.855 E(BOND)=1294.534 E(ANGL)=1013.880 | | E(DIHE)=2311.911 E(IMPR)=287.222 E(VDW )=691.971 E(ELEC)=-17550.790 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=26.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8481.056 E(kin)=3426.596 temperature=249.471 | | Etotal =-11907.652 grad(E)=24.755 E(BOND)=1324.045 E(ANGL)=1012.300 | | E(DIHE)=2308.807 E(IMPR)=271.473 E(VDW )=644.369 E(ELEC)=-17503.294 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=25.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.602 E(kin)=21.023 temperature=1.531 | | Etotal =20.326 grad(E)=0.227 E(BOND)=40.849 E(ANGL)=12.967 | | E(DIHE)=4.626 E(IMPR)=14.112 E(VDW )=23.003 E(ELEC)=44.416 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=4.020 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8422.916 E(kin)=3448.507 temperature=251.066 | | Etotal =-11871.423 grad(E)=24.816 E(BOND)=1327.644 E(ANGL)=1022.718 | | E(DIHE)=2302.256 E(IMPR)=270.635 E(VDW )=677.205 E(ELEC)=-17507.382 | | E(HARM)=0.000 E(CDIH)=10.375 E(NCS )=0.000 E(NOE )=25.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.536 E(kin)=36.017 temperature=2.622 | | Etotal =110.598 grad(E)=0.282 E(BOND)=46.036 E(ANGL)=29.367 | | E(DIHE)=9.983 E(IMPR)=15.822 E(VDW )=34.334 E(ELEC)=89.002 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=4.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.00905 -0.02748 0.02190 ang. mom. [amu A/ps] :-161587.79625 28675.39527 71456.30181 kin. ener. [Kcal/mol] : 0.36256 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-8761.619 E(kin)=3056.028 temperature=222.492 | | Etotal =-11817.647 grad(E)=25.654 E(BOND)=1271.213 E(ANGL)=1048.423 | | E(DIHE)=2311.911 E(IMPR)=373.738 E(VDW )=691.971 E(ELEC)=-17550.790 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=26.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9173.524 E(kin)=3127.081 temperature=227.665 | | Etotal =-12300.605 grad(E)=23.947 E(BOND)=1206.172 E(ANGL)=969.348 | | E(DIHE)=2306.356 E(IMPR)=260.069 E(VDW )=663.475 E(ELEC)=-17732.288 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=20.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9004.947 E(kin)=3141.539 temperature=228.717 | | Etotal =-12146.486 grad(E)=24.473 E(BOND)=1267.083 E(ANGL)=970.736 | | E(DIHE)=2307.067 E(IMPR)=276.763 E(VDW )=648.043 E(ELEC)=-17651.892 | | E(HARM)=0.000 E(CDIH)=8.137 E(NCS )=0.000 E(NOE )=27.576 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.918 E(kin)=34.070 temperature=2.480 | | Etotal =119.733 grad(E)=0.439 E(BOND)=39.996 E(ANGL)=29.096 | | E(DIHE)=6.006 E(IMPR)=18.243 E(VDW )=25.919 E(ELEC)=63.478 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=4.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9352.858 E(kin)=3112.449 temperature=226.599 | | Etotal =-12465.307 grad(E)=23.597 E(BOND)=1233.415 E(ANGL)=935.151 | | E(DIHE)=2298.434 E(IMPR)=268.745 E(VDW )=767.414 E(ELEC)=-17994.617 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=20.005 | | 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)=-9264.464 E(kin)=3111.897 temperature=226.559 | | Etotal =-12376.361 grad(E)=24.005 E(BOND)=1244.858 E(ANGL)=946.628 | | E(DIHE)=2297.553 E(IMPR)=257.533 E(VDW )=730.376 E(ELEC)=-17888.456 | | E(HARM)=0.000 E(CDIH)=11.389 E(NCS )=0.000 E(NOE )=23.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.004 E(kin)=23.265 temperature=1.694 | | Etotal =57.964 grad(E)=0.327 E(BOND)=37.326 E(ANGL)=21.468 | | E(DIHE)=4.571 E(IMPR)=8.627 E(VDW )=26.202 E(ELEC)=72.811 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=3.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9134.705 E(kin)=3126.718 temperature=227.638 | | Etotal =-12261.424 grad(E)=24.239 E(BOND)=1255.971 E(ANGL)=958.682 | | E(DIHE)=2302.310 E(IMPR)=267.148 E(VDW )=689.210 E(ELEC)=-17770.174 | | E(HARM)=0.000 E(CDIH)=9.763 E(NCS )=0.000 E(NOE )=25.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.144 E(kin)=32.721 temperature=2.382 | | Etotal =148.521 grad(E)=0.452 E(BOND)=40.249 E(ANGL)=28.267 | | E(DIHE)=7.149 E(IMPR)=17.206 E(VDW )=48.723 E(ELEC)=136.587 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=4.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9378.762 E(kin)=3085.014 temperature=224.602 | | Etotal =-12463.775 grad(E)=23.732 E(BOND)=1222.672 E(ANGL)=942.893 | | E(DIHE)=2313.854 E(IMPR)=243.084 E(VDW )=812.738 E(ELEC)=-18023.935 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=15.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9371.643 E(kin)=3093.038 temperature=225.186 | | Etotal =-12464.681 grad(E)=23.779 E(BOND)=1233.119 E(ANGL)=934.766 | | E(DIHE)=2311.706 E(IMPR)=245.059 E(VDW )=801.131 E(ELEC)=-18023.796 | | E(HARM)=0.000 E(CDIH)=10.418 E(NCS )=0.000 E(NOE )=22.915 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.302 E(kin)=21.328 temperature=1.553 | | Etotal =21.822 grad(E)=0.265 E(BOND)=34.332 E(ANGL)=23.721 | | E(DIHE)=7.420 E(IMPR)=13.311 E(VDW )=17.951 E(ELEC)=27.439 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=4.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9213.685 E(kin)=3115.491 temperature=226.821 | | Etotal =-12329.176 grad(E)=24.086 E(BOND)=1248.354 E(ANGL)=950.710 | | E(DIHE)=2305.442 E(IMPR)=259.785 E(VDW )=726.517 E(ELEC)=-17854.714 | | E(HARM)=0.000 E(CDIH)=9.981 E(NCS )=0.000 E(NOE )=24.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.529 E(kin)=33.429 temperature=2.434 | | Etotal =155.065 grad(E)=0.455 E(BOND)=39.861 E(ANGL)=29.109 | | E(DIHE)=8.488 E(IMPR)=19.101 E(VDW )=66.885 E(ELEC)=164.264 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=4.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9441.639 E(kin)=3100.041 temperature=225.696 | | Etotal =-12541.680 grad(E)=23.988 E(BOND)=1222.372 E(ANGL)=942.860 | | E(DIHE)=2291.406 E(IMPR)=280.652 E(VDW )=832.914 E(ELEC)=-18140.866 | | E(HARM)=0.000 E(CDIH)=9.397 E(NCS )=0.000 E(NOE )=19.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9399.455 E(kin)=3099.701 temperature=225.671 | | Etotal =-12499.156 grad(E)=23.710 E(BOND)=1233.356 E(ANGL)=943.127 | | E(DIHE)=2306.323 E(IMPR)=249.539 E(VDW )=832.052 E(ELEC)=-18096.834 | | E(HARM)=0.000 E(CDIH)=8.787 E(NCS )=0.000 E(NOE )=24.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.636 E(kin)=19.334 temperature=1.408 | | Etotal =26.524 grad(E)=0.197 E(BOND)=27.791 E(ANGL)=16.481 | | E(DIHE)=4.599 E(IMPR)=9.364 E(VDW )=13.673 E(ELEC)=33.973 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=4.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9260.127 E(kin)=3111.544 temperature=226.534 | | Etotal =-12371.671 grad(E)=23.992 E(BOND)=1244.604 E(ANGL)=948.814 | | E(DIHE)=2305.662 E(IMPR)=257.223 E(VDW )=752.901 E(ELEC)=-17915.244 | | E(HARM)=0.000 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=24.685 | | 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 200 steps ----------------------- | E(kin)+E(total)=171.336 E(kin)=31.278 temperature=2.277 | | Etotal =153.712 grad(E)=0.438 E(BOND)=37.775 E(ANGL)=26.725 | | E(DIHE)=7.711 E(IMPR)=17.755 E(VDW )=74.097 E(ELEC)=177.531 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=4.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : -0.00629 -0.01499 -0.00189 ang. mom. [amu A/ps] : -38514.33925 -54322.22070 -39454.75067 kin. ener. [Kcal/mol] : 0.07376 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-9761.144 E(kin)=2747.468 temperature=200.027 | | Etotal =-12508.612 grad(E)=24.187 E(BOND)=1202.396 E(ANGL)=978.274 | | E(DIHE)=2291.406 E(IMPR)=298.281 E(VDW )=832.914 E(ELEC)=-18140.866 | | E(HARM)=0.000 E(CDIH)=9.397 E(NCS )=0.000 E(NOE )=19.585 | | 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 588665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10096.748 E(kin)=2713.413 temperature=197.548 | | Etotal =-12810.161 grad(E)=23.181 E(BOND)=1157.112 E(ANGL)=904.098 | | E(DIHE)=2305.843 E(IMPR)=226.549 E(VDW )=811.437 E(ELEC)=-18248.925 | | E(HARM)=0.000 E(CDIH)=9.517 E(NCS )=0.000 E(NOE )=24.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9989.847 E(kin)=2787.224 temperature=202.922 | | Etotal =-12777.071 grad(E)=23.054 E(BOND)=1182.324 E(ANGL)=882.604 | | E(DIHE)=2298.283 E(IMPR)=240.900 E(VDW )=812.495 E(ELEC)=-18225.222 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=23.215 | | 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)=105.152 E(kin)=37.851 temperature=2.756 | | Etotal =84.146 grad(E)=0.351 E(BOND)=25.054 E(ANGL)=27.961 | | E(DIHE)=4.852 E(IMPR)=11.115 E(VDW )=12.039 E(ELEC)=36.044 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=2.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10175.737 E(kin)=2759.917 temperature=200.934 | | Etotal =-12935.654 grad(E)=22.758 E(BOND)=1146.316 E(ANGL)=843.970 | | E(DIHE)=2295.012 E(IMPR)=245.960 E(VDW )=864.655 E(ELEC)=-18361.298 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=24.682 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10116.189 E(kin)=2757.702 temperature=200.772 | | Etotal =-12873.891 grad(E)=22.770 E(BOND)=1168.442 E(ANGL)=853.024 | | E(DIHE)=2303.998 E(IMPR)=228.079 E(VDW )=843.033 E(ELEC)=-18304.540 | | E(HARM)=0.000 E(CDIH)=9.884 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.424 E(kin)=23.029 temperature=1.677 | | Etotal =40.501 grad(E)=0.236 E(BOND)=21.130 E(ANGL)=18.126 | | E(DIHE)=6.135 E(IMPR)=10.830 E(VDW )=12.596 E(ELEC)=32.959 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=4.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10053.018 E(kin)=2772.463 temperature=201.847 | | Etotal =-12825.481 grad(E)=22.912 E(BOND)=1175.383 E(ANGL)=867.814 | | E(DIHE)=2301.141 E(IMPR)=234.489 E(VDW )=827.764 E(ELEC)=-18264.881 | | E(HARM)=0.000 E(CDIH)=9.107 E(NCS )=0.000 E(NOE )=23.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.474 E(kin)=34.632 temperature=2.521 | | Etotal =81.878 grad(E)=0.331 E(BOND)=24.192 E(ANGL)=27.820 | | E(DIHE)=6.225 E(IMPR)=12.709 E(VDW )=19.620 E(ELEC)=52.589 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10267.395 E(kin)=2748.828 temperature=200.126 | | Etotal =-13016.223 grad(E)=22.245 E(BOND)=1146.516 E(ANGL)=846.825 | | E(DIHE)=2303.581 E(IMPR)=207.865 E(VDW )=824.350 E(ELEC)=-18375.998 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=22.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10222.723 E(kin)=2757.554 temperature=200.762 | | Etotal =-12980.276 grad(E)=22.565 E(BOND)=1167.292 E(ANGL)=837.983 | | E(DIHE)=2294.200 E(IMPR)=223.480 E(VDW )=865.886 E(ELEC)=-18403.523 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=24.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.716 E(kin)=15.539 temperature=1.131 | | Etotal =29.694 grad(E)=0.227 E(BOND)=21.621 E(ANGL)=13.522 | | E(DIHE)=4.020 E(IMPR)=10.781 E(VDW )=19.411 E(ELEC)=23.630 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=2.287 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10109.586 E(kin)=2767.493 temperature=201.485 | | Etotal =-12877.080 grad(E)=22.796 E(BOND)=1172.686 E(ANGL)=857.870 | | E(DIHE)=2298.827 E(IMPR)=230.820 E(VDW )=840.471 E(ELEC)=-18311.095 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=23.847 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.966 E(kin)=30.487 temperature=2.220 | | Etotal =100.439 grad(E)=0.342 E(BOND)=23.676 E(ANGL)=27.832 | | E(DIHE)=6.475 E(IMPR)=13.166 E(VDW )=26.555 E(ELEC)=79.381 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=3.135 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10262.029 E(kin)=2766.313 temperature=201.399 | | Etotal =-13028.342 grad(E)=22.184 E(BOND)=1134.921 E(ANGL)=843.857 | | E(DIHE)=2291.993 E(IMPR)=244.729 E(VDW )=818.054 E(ELEC)=-18391.301 | | E(HARM)=0.000 E(CDIH)=11.090 E(NCS )=0.000 E(NOE )=18.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10242.852 E(kin)=2746.503 temperature=199.957 | | Etotal =-12989.355 grad(E)=22.512 E(BOND)=1160.579 E(ANGL)=833.498 | | E(DIHE)=2300.352 E(IMPR)=228.454 E(VDW )=811.398 E(ELEC)=-18354.559 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=22.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.503 E(kin)=19.383 temperature=1.411 | | Etotal =21.875 grad(E)=0.266 E(BOND)=24.318 E(ANGL)=20.361 | | E(DIHE)=4.723 E(IMPR)=9.534 E(VDW )=14.623 E(ELEC)=29.564 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=2.406 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10142.903 E(kin)=2762.246 temperature=201.103 | | Etotal =-12905.148 grad(E)=22.725 E(BOND)=1169.659 E(ANGL)=851.777 | | E(DIHE)=2299.208 E(IMPR)=230.228 E(VDW )=833.203 E(ELEC)=-18321.961 | | E(HARM)=0.000 E(CDIH)=9.164 E(NCS )=0.000 E(NOE )=23.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.221 E(kin)=29.557 temperature=2.152 | | Etotal =100.246 grad(E)=0.347 E(BOND)=24.408 E(ANGL)=28.213 | | E(DIHE)=6.120 E(IMPR)=12.401 E(VDW )=27.218 E(ELEC)=72.792 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=3.007 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : -0.00370 0.00999 0.00256 ang. mom. [amu A/ps] : 36572.78442 -35738.24622 -36011.86510 kin. ener. [Kcal/mol] : 0.03303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-10627.327 E(kin)=2380.681 temperature=173.324 | | Etotal =-13008.007 grad(E)=22.232 E(BOND)=1115.860 E(ANGL)=875.978 | | E(DIHE)=2291.993 E(IMPR)=252.004 E(VDW )=818.054 E(ELEC)=-18391.301 | | E(HARM)=0.000 E(CDIH)=11.090 E(NCS )=0.000 E(NOE )=18.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10974.230 E(kin)=2445.204 temperature=178.021 | | Etotal =-13419.433 grad(E)=21.086 E(BOND)=1061.983 E(ANGL)=761.667 | | E(DIHE)=2294.108 E(IMPR)=201.507 E(VDW )=918.056 E(ELEC)=-18691.968 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=27.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10823.646 E(kin)=2447.333 temperature=178.176 | | Etotal =-13270.979 grad(E)=21.442 E(BOND)=1105.118 E(ANGL)=783.967 | | E(DIHE)=2291.203 E(IMPR)=217.717 E(VDW )=869.249 E(ELEC)=-18570.463 | | E(HARM)=0.000 E(CDIH)=9.332 E(NCS )=0.000 E(NOE )=22.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.957 E(kin)=20.607 temperature=1.500 | | Etotal =101.126 grad(E)=0.312 E(BOND)=18.598 E(ANGL)=26.262 | | E(DIHE)=3.312 E(IMPR)=11.095 E(VDW )=33.014 E(ELEC)=93.569 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=3.022 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11069.371 E(kin)=2399.341 temperature=174.682 | | Etotal =-13468.711 grad(E)=20.806 E(BOND)=1062.679 E(ANGL)=751.453 | | E(DIHE)=2287.444 E(IMPR)=222.394 E(VDW )=917.869 E(ELEC)=-18743.790 | | E(HARM)=0.000 E(CDIH)=7.078 E(NCS )=0.000 E(NOE )=26.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11033.237 E(kin)=2414.006 temperature=175.750 | | Etotal =-13447.243 grad(E)=21.007 E(BOND)=1088.741 E(ANGL)=754.713 | | E(DIHE)=2290.216 E(IMPR)=212.598 E(VDW )=963.031 E(ELEC)=-18790.876 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=24.958 | | 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)=19.864 E(kin)=13.984 temperature=1.018 | | Etotal =19.163 grad(E)=0.206 E(BOND)=15.787 E(ANGL)=11.614 | | E(DIHE)=3.943 E(IMPR)=6.939 E(VDW )=27.244 E(ELEC)=37.455 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=2.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10928.442 E(kin)=2430.670 temperature=176.963 | | Etotal =-13359.111 grad(E)=21.225 E(BOND)=1096.929 E(ANGL)=769.340 | | E(DIHE)=2290.710 E(IMPR)=215.157 E(VDW )=916.140 E(ELEC)=-18680.670 | | E(HARM)=0.000 E(CDIH)=9.355 E(NCS )=0.000 E(NOE )=23.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.243 E(kin)=24.244 temperature=1.765 | | Etotal =114.298 grad(E)=0.342 E(BOND)=19.095 E(ANGL)=25.024 | | E(DIHE)=3.674 E(IMPR)=9.601 E(VDW )=55.811 E(ELEC)=131.242 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=2.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11083.115 E(kin)=2387.619 temperature=173.829 | | Etotal =-13470.734 grad(E)=21.018 E(BOND)=1088.458 E(ANGL)=781.317 | | E(DIHE)=2276.469 E(IMPR)=193.293 E(VDW )=974.953 E(ELEC)=-18813.140 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=22.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11067.777 E(kin)=2405.474 temperature=175.129 | | Etotal =-13473.251 grad(E)=20.924 E(BOND)=1077.083 E(ANGL)=758.441 | | E(DIHE)=2282.069 E(IMPR)=210.263 E(VDW )=921.991 E(ELEC)=-18753.753 | | E(HARM)=0.000 E(CDIH)=8.049 E(NCS )=0.000 E(NOE )=22.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.039 E(kin)=15.138 temperature=1.102 | | Etotal =16.629 grad(E)=0.164 E(BOND)=13.660 E(ANGL)=11.531 | | E(DIHE)=3.701 E(IMPR)=7.463 E(VDW )=24.744 E(ELEC)=40.672 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=1.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10974.887 E(kin)=2422.271 temperature=176.352 | | Etotal =-13397.158 grad(E)=21.125 E(BOND)=1090.314 E(ANGL)=765.707 | | E(DIHE)=2287.829 E(IMPR)=213.526 E(VDW )=918.090 E(ELEC)=-18705.031 | | E(HARM)=0.000 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=23.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.773 E(kin)=24.684 temperature=1.797 | | Etotal =108.151 grad(E)=0.327 E(BOND)=19.819 E(ANGL)=22.095 | | E(DIHE)=5.491 E(IMPR)=9.238 E(VDW )=47.836 E(ELEC)=114.984 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=2.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11083.143 E(kin)=2372.472 temperature=172.726 | | Etotal =-13455.615 grad(E)=21.232 E(BOND)=1108.075 E(ANGL)=758.745 | | E(DIHE)=2276.607 E(IMPR)=220.260 E(VDW )=957.598 E(ELEC)=-18813.788 | | E(HARM)=0.000 E(CDIH)=8.799 E(NCS )=0.000 E(NOE )=28.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11069.611 E(kin)=2403.582 temperature=174.991 | | Etotal =-13473.193 grad(E)=20.914 E(BOND)=1080.007 E(ANGL)=758.654 | | E(DIHE)=2280.907 E(IMPR)=214.468 E(VDW )=970.407 E(ELEC)=-18805.057 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=20.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.492 E(kin)=15.543 temperature=1.132 | | Etotal =18.261 grad(E)=0.188 E(BOND)=21.358 E(ANGL)=11.433 | | E(DIHE)=2.803 E(IMPR)=8.040 E(VDW )=9.942 E(ELEC)=19.347 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10998.568 E(kin)=2417.599 temperature=176.011 | | Etotal =-13416.167 grad(E)=21.072 E(BOND)=1087.737 E(ANGL)=763.944 | | E(DIHE)=2286.099 E(IMPR)=213.761 E(VDW )=931.170 E(ELEC)=-18730.037 | | E(HARM)=0.000 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=22.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.532 E(kin)=24.143 temperature=1.758 | | Etotal =99.699 grad(E)=0.312 E(BOND)=20.702 E(ANGL)=20.203 | | E(DIHE)=5.794 E(IMPR)=8.963 E(VDW )=47.477 E(ELEC)=109.021 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=2.816 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.02459 -0.01276 -0.00953 ang. mom. [amu A/ps] : 11640.79355 -48032.56053 45175.81229 kin. ener. [Kcal/mol] : 0.23635 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-11401.319 E(kin)=2026.514 temperature=147.539 | | Etotal =-13427.833 grad(E)=21.401 E(BOND)=1098.089 E(ANGL)=787.997 | | E(DIHE)=2276.607 E(IMPR)=228.776 E(VDW )=957.598 E(ELEC)=-18813.788 | | E(HARM)=0.000 E(CDIH)=8.799 E(NCS )=0.000 E(NOE )=28.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11735.934 E(kin)=2073.862 temperature=150.986 | | Etotal =-13809.795 grad(E)=19.924 E(BOND)=1026.598 E(ANGL)=682.805 | | E(DIHE)=2274.416 E(IMPR)=197.077 E(VDW )=958.575 E(ELEC)=-18977.512 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=21.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11609.384 E(kin)=2101.635 temperature=153.008 | | Etotal =-13711.019 grad(E)=20.229 E(BOND)=1036.126 E(ANGL)=704.431 | | E(DIHE)=2275.845 E(IMPR)=205.040 E(VDW )=954.188 E(ELEC)=-18914.345 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=21.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.871 E(kin)=27.694 temperature=2.016 | | Etotal =91.182 grad(E)=0.360 E(BOND)=20.380 E(ANGL)=21.344 | | E(DIHE)=2.584 E(IMPR)=9.169 E(VDW )=8.681 E(ELEC)=50.352 | | E(HARM)=0.000 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=1.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11867.880 E(kin)=2080.643 temperature=151.480 | | Etotal =-13948.523 grad(E)=19.469 E(BOND)=1009.907 E(ANGL)=655.871 | | E(DIHE)=2272.036 E(IMPR)=198.944 E(VDW )=987.067 E(ELEC)=-19104.755 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=25.471 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11800.170 E(kin)=2076.466 temperature=151.176 | | Etotal =-13876.636 grad(E)=19.752 E(BOND)=1012.623 E(ANGL)=677.269 | | E(DIHE)=2273.798 E(IMPR)=195.183 E(VDW )=972.768 E(ELEC)=-19038.322 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=23.109 | | 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)=36.294 E(kin)=15.498 temperature=1.128 | | Etotal =40.462 grad(E)=0.256 E(BOND)=14.508 E(ANGL)=14.851 | | E(DIHE)=4.649 E(IMPR)=7.141 E(VDW )=10.251 E(ELEC)=36.029 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=2.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11704.777 E(kin)=2089.051 temperature=152.092 | | Etotal =-13793.828 grad(E)=19.990 E(BOND)=1024.374 E(ANGL)=690.850 | | E(DIHE)=2274.821 E(IMPR)=200.112 E(VDW )=963.478 E(ELEC)=-18976.334 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=22.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.375 E(kin)=25.728 temperature=1.873 | | Etotal =108.779 grad(E)=0.393 E(BOND)=21.237 E(ANGL)=22.858 | | E(DIHE)=3.898 E(IMPR)=9.582 E(VDW )=13.287 E(ELEC)=75.890 | | E(HARM)=0.000 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11867.660 E(kin)=2074.068 temperature=151.001 | | Etotal =-13941.728 grad(E)=19.334 E(BOND)=998.385 E(ANGL)=650.433 | | E(DIHE)=2281.568 E(IMPR)=179.674 E(VDW )=1036.640 E(ELEC)=-19115.964 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=20.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11876.205 E(kin)=2060.003 temperature=149.977 | | Etotal =-13936.208 grad(E)=19.539 E(BOND)=1013.603 E(ANGL)=656.559 | | E(DIHE)=2282.889 E(IMPR)=186.536 E(VDW )=1028.002 E(ELEC)=-19134.348 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=22.491 | | 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)=4.477 E(kin)=18.819 temperature=1.370 | | Etotal =19.707 grad(E)=0.289 E(BOND)=16.075 E(ANGL)=16.608 | | E(DIHE)=6.170 E(IMPR)=7.816 E(VDW )=17.675 E(ELEC)=13.023 | | E(HARM)=0.000 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=1.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11761.920 E(kin)=2079.368 temperature=151.387 | | Etotal =-13841.288 grad(E)=19.840 E(BOND)=1020.784 E(ANGL)=679.419 | | E(DIHE)=2277.511 E(IMPR)=195.586 E(VDW )=984.986 E(ELEC)=-19029.005 | | E(HARM)=0.000 E(CDIH)=7.147 E(NCS )=0.000 E(NOE )=22.284 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.807 E(kin)=27.329 temperature=1.990 | | Etotal =111.906 grad(E)=0.419 E(BOND)=20.312 E(ANGL)=26.487 | | E(DIHE)=6.106 E(IMPR)=11.070 E(VDW )=33.868 E(ELEC)=97.183 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=2.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11848.811 E(kin)=2046.732 temperature=149.011 | | Etotal =-13895.542 grad(E)=19.620 E(BOND)=995.068 E(ANGL)=689.330 | | E(DIHE)=2282.820 E(IMPR)=195.419 E(VDW )=1003.369 E(ELEC)=-19093.141 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=24.462 | | 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)=-11860.588 E(kin)=2057.636 temperature=149.805 | | Etotal =-13918.224 grad(E)=19.563 E(BOND)=1008.550 E(ANGL)=665.635 | | E(DIHE)=2278.854 E(IMPR)=192.855 E(VDW )=1011.876 E(ELEC)=-19106.821 | | E(HARM)=0.000 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=23.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.595 E(kin)=17.243 temperature=1.255 | | Etotal =18.815 grad(E)=0.218 E(BOND)=13.999 E(ANGL)=11.576 | | E(DIHE)=4.718 E(IMPR)=5.118 E(VDW )=18.511 E(ELEC)=13.208 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=2.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11786.587 E(kin)=2073.935 temperature=150.991 | | Etotal =-13860.522 grad(E)=19.771 E(BOND)=1017.725 E(ANGL)=675.973 | | E(DIHE)=2277.846 E(IMPR)=194.903 E(VDW )=991.708 E(ELEC)=-19048.459 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=22.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.322 E(kin)=26.889 temperature=1.958 | | Etotal =102.910 grad(E)=0.398 E(BOND)=19.660 E(ANGL)=24.399 | | E(DIHE)=5.819 E(IMPR)=9.992 E(VDW )=32.886 E(ELEC)=90.898 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=2.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.02648 -0.00251 0.03074 ang. mom. [amu A/ps] : 48738.21441 -18204.07196 4843.38320 kin. ener. [Kcal/mol] : 0.45506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-12150.663 E(kin)=1712.275 temperature=124.661 | | Etotal =-13862.938 grad(E)=19.828 E(BOND)=995.068 E(ANGL)=718.105 | | E(DIHE)=2282.820 E(IMPR)=199.248 E(VDW )=1003.369 E(ELEC)=-19093.141 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=24.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12546.935 E(kin)=1739.983 temperature=126.678 | | Etotal =-14286.917 grad(E)=18.005 E(BOND)=924.457 E(ANGL)=602.056 | | E(DIHE)=2277.623 E(IMPR)=155.291 E(VDW )=1044.803 E(ELEC)=-19317.341 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=17.046 | | 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)=-12389.927 E(kin)=1765.370 temperature=128.526 | | Etotal =-14155.297 grad(E)=18.494 E(BOND)=956.221 E(ANGL)=620.663 | | E(DIHE)=2279.883 E(IMPR)=178.129 E(VDW )=986.672 E(ELEC)=-19207.423 | | E(HARM)=0.000 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=23.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.265 E(kin)=25.818 temperature=1.880 | | Etotal =110.620 grad(E)=0.398 E(BOND)=21.266 E(ANGL)=32.373 | | E(DIHE)=2.599 E(IMPR)=8.094 E(VDW )=27.093 E(ELEC)=77.690 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=4.046 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12608.649 E(kin)=1714.826 temperature=124.847 | | Etotal =-14323.475 grad(E)=17.893 E(BOND)=940.050 E(ANGL)=581.494 | | E(DIHE)=2278.613 E(IMPR)=175.122 E(VDW )=1096.840 E(ELEC)=-19427.987 | | E(HARM)=0.000 E(CDIH)=8.615 E(NCS )=0.000 E(NOE )=23.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12597.847 E(kin)=1723.859 temperature=125.504 | | Etotal =-14321.707 grad(E)=17.932 E(BOND)=936.210 E(ANGL)=597.783 | | E(DIHE)=2281.871 E(IMPR)=163.358 E(VDW )=1069.612 E(ELEC)=-19399.303 | | E(HARM)=0.000 E(CDIH)=7.227 E(NCS )=0.000 E(NOE )=21.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.813 E(kin)=14.072 temperature=1.025 | | Etotal =20.593 grad(E)=0.196 E(BOND)=17.038 E(ANGL)=12.063 | | E(DIHE)=3.025 E(IMPR)=6.804 E(VDW )=15.566 E(ELEC)=34.255 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=2.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12493.887 E(kin)=1744.615 temperature=127.015 | | Etotal =-14238.502 grad(E)=18.213 E(BOND)=946.215 E(ANGL)=609.223 | | E(DIHE)=2280.877 E(IMPR)=170.744 E(VDW )=1028.142 E(ELEC)=-19303.363 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=22.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.983 E(kin)=29.378 temperature=2.139 | | Etotal =115.124 grad(E)=0.421 E(BOND)=21.711 E(ANGL)=26.975 | | E(DIHE)=2.990 E(IMPR)=10.510 E(VDW )=46.989 E(ELEC)=113.177 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=3.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12630.457 E(kin)=1702.443 temperature=123.945 | | Etotal =-14332.900 grad(E)=17.849 E(BOND)=943.809 E(ANGL)=598.977 | | E(DIHE)=2273.252 E(IMPR)=176.017 E(VDW )=1069.893 E(ELEC)=-19427.579 | | E(HARM)=0.000 E(CDIH)=7.253 E(NCS )=0.000 E(NOE )=25.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12622.683 E(kin)=1719.377 temperature=125.178 | | Etotal =-14342.059 grad(E)=17.855 E(BOND)=926.842 E(ANGL)=595.148 | | E(DIHE)=2277.550 E(IMPR)=170.457 E(VDW )=1059.290 E(ELEC)=-19398.414 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=20.122 | | 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)=7.683 E(kin)=9.811 temperature=0.714 | | Etotal =11.294 grad(E)=0.153 E(BOND)=14.459 E(ANGL)=18.422 | | E(DIHE)=3.597 E(IMPR)=9.537 E(VDW )=20.818 E(ELEC)=29.492 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=2.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12536.819 E(kin)=1736.202 temperature=126.403 | | Etotal =-14273.021 grad(E)=18.094 E(BOND)=939.758 E(ANGL)=604.531 | | E(DIHE)=2279.768 E(IMPR)=170.648 E(VDW )=1038.525 E(ELEC)=-19335.047 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=21.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.058 E(kin)=27.368 temperature=1.993 | | Etotal =106.119 grad(E)=0.393 E(BOND)=21.618 E(ANGL)=25.342 | | E(DIHE)=3.568 E(IMPR)=10.197 E(VDW )=42.802 E(ELEC)=104.101 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=3.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12625.035 E(kin)=1705.840 temperature=124.192 | | Etotal =-14330.875 grad(E)=18.131 E(BOND)=971.551 E(ANGL)=600.994 | | E(DIHE)=2268.962 E(IMPR)=179.713 E(VDW )=1053.169 E(ELEC)=-19437.648 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=25.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12611.586 E(kin)=1716.756 temperature=124.987 | | Etotal =-14328.342 grad(E)=17.878 E(BOND)=931.219 E(ANGL)=594.274 | | E(DIHE)=2271.948 E(IMPR)=172.677 E(VDW )=1042.452 E(ELEC)=-19370.602 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=23.192 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.803 E(kin)=12.434 temperature=0.905 | | Etotal =14.725 grad(E)=0.136 E(BOND)=15.773 E(ANGL)=16.357 | | E(DIHE)=2.929 E(IMPR)=6.644 E(VDW )=14.846 E(ELEC)=29.205 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=3.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12555.511 E(kin)=1731.341 temperature=126.049 | | Etotal =-14286.851 grad(E)=18.040 E(BOND)=937.623 E(ANGL)=601.967 | | E(DIHE)=2277.813 E(IMPR)=171.155 E(VDW )=1039.506 E(ELEC)=-19343.936 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=22.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.634 E(kin)=25.910 temperature=1.886 | | Etotal =95.258 grad(E)=0.360 E(BOND)=20.649 E(ANGL)=23.839 | | E(DIHE)=4.812 E(IMPR)=9.475 E(VDW )=37.842 E(ELEC)=92.617 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=3.613 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : -0.00598 -0.00319 -0.00474 ang. mom. [amu A/ps] : -69774.22502 11652.35350 -10496.62216 kin. ener. [Kcal/mol] : 0.01881 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-12920.943 E(kin)=1387.877 temperature=101.043 | | Etotal =-14308.820 grad(E)=18.270 E(BOND)=971.551 E(ANGL)=623.049 | | E(DIHE)=2268.962 E(IMPR)=179.713 E(VDW )=1053.169 E(ELEC)=-19437.648 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=25.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13296.458 E(kin)=1402.366 temperature=102.098 | | Etotal =-14698.824 grad(E)=16.612 E(BOND)=876.645 E(ANGL)=532.509 | | E(DIHE)=2272.427 E(IMPR)=161.904 E(VDW )=1077.909 E(ELEC)=-19644.956 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=19.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13163.672 E(kin)=1419.405 temperature=103.339 | | Etotal =-14583.076 grad(E)=16.923 E(BOND)=871.224 E(ANGL)=553.435 | | E(DIHE)=2271.674 E(IMPR)=157.375 E(VDW )=1043.932 E(ELEC)=-19507.325 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=21.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.849 E(kin)=28.191 temperature=2.052 | | Etotal =86.085 grad(E)=0.345 E(BOND)=25.854 E(ANGL)=20.738 | | E(DIHE)=3.859 E(IMPR)=10.240 E(VDW )=22.847 E(ELEC)=67.593 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=1.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13348.644 E(kin)=1386.731 temperature=100.960 | | Etotal =-14735.375 grad(E)=16.281 E(BOND)=872.017 E(ANGL)=494.067 | | E(DIHE)=2275.675 E(IMPR)=155.092 E(VDW )=1124.270 E(ELEC)=-19686.400 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=22.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13331.290 E(kin)=1379.313 temperature=100.420 | | Etotal =-14710.603 grad(E)=16.458 E(BOND)=851.172 E(ANGL)=524.664 | | E(DIHE)=2275.571 E(IMPR)=154.859 E(VDW )=1127.332 E(ELEC)=-19670.101 | | E(HARM)=0.000 E(CDIH)=6.736 E(NCS )=0.000 E(NOE )=19.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.755 E(kin)=13.933 temperature=1.014 | | Etotal =14.009 grad(E)=0.142 E(BOND)=26.224 E(ANGL)=15.105 | | E(DIHE)=2.386 E(IMPR)=4.171 E(VDW )=30.831 E(ELEC)=40.228 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=1.288 | | E(COUP)=0.000 E(CARB)=0.000 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)=-13247.481 E(kin)=1399.359 temperature=101.879 | | Etotal =-14646.840 grad(E)=16.691 E(BOND)=861.198 E(ANGL)=539.049 | | E(DIHE)=2273.623 E(IMPR)=156.117 E(VDW )=1085.632 E(ELEC)=-19588.713 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=20.406 | | 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 100 steps ----------------------- | E(kin)+E(total)=113.998 E(kin)=29.938 temperature=2.180 | | Etotal =88.709 grad(E)=0.352 E(BOND)=27.903 E(ANGL)=23.153 | | E(DIHE)=3.754 E(IMPR)=7.919 E(VDW )=49.751 E(ELEC)=98.578 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=1.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13363.529 E(kin)=1366.293 temperature=99.472 | | Etotal =-14729.822 grad(E)=16.309 E(BOND)=836.545 E(ANGL)=496.462 | | E(DIHE)=2277.442 E(IMPR)=147.586 E(VDW )=1089.340 E(ELEC)=-19604.128 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=20.691 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13378.868 E(kin)=1374.960 temperature=100.103 | | Etotal =-14753.828 grad(E)=16.306 E(BOND)=849.077 E(ANGL)=513.145 | | E(DIHE)=2278.139 E(IMPR)=150.915 E(VDW )=1084.895 E(ELEC)=-19657.871 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=21.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.384 E(kin)=13.438 temperature=0.978 | | Etotal =15.119 grad(E)=0.123 E(BOND)=20.821 E(ANGL)=12.377 | | E(DIHE)=1.866 E(IMPR)=4.262 E(VDW )=14.775 E(ELEC)=33.921 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=0.913 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13291.276 E(kin)=1391.226 temperature=101.287 | | Etotal =-14682.502 grad(E)=16.562 E(BOND)=857.158 E(ANGL)=530.415 | | E(DIHE)=2275.128 E(IMPR)=154.383 E(VDW )=1085.386 E(ELEC)=-19611.766 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=20.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.031 E(kin)=28.107 temperature=2.046 | | Etotal =88.690 grad(E)=0.347 E(BOND)=26.386 E(ANGL)=23.612 | | E(DIHE)=3.884 E(IMPR)=7.340 E(VDW )=41.509 E(ELEC)=89.021 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=1.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13336.173 E(kin)=1371.953 temperature=99.884 | | Etotal =-14708.126 grad(E)=16.453 E(BOND)=866.526 E(ANGL)=514.299 | | E(DIHE)=2277.969 E(IMPR)=158.757 E(VDW )=1103.960 E(ELEC)=-19659.237 | | E(HARM)=0.000 E(CDIH)=8.481 E(NCS )=0.000 E(NOE )=21.119 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13354.979 E(kin)=1370.549 temperature=99.782 | | Etotal =-14725.528 grad(E)=16.350 E(BOND)=850.139 E(ANGL)=517.052 | | E(DIHE)=2273.513 E(IMPR)=151.817 E(VDW )=1086.346 E(ELEC)=-19633.566 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=22.446 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.786 E(kin)=13.896 temperature=1.012 | | Etotal =16.258 grad(E)=0.139 E(BOND)=24.079 E(ANGL)=16.478 | | E(DIHE)=3.182 E(IMPR)=6.230 E(VDW )=13.472 E(ELEC)=26.337 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=1.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13307.202 E(kin)=1386.057 temperature=100.911 | | Etotal =-14693.259 grad(E)=16.509 E(BOND)=855.403 E(ANGL)=527.074 | | E(DIHE)=2274.724 E(IMPR)=153.742 E(VDW )=1085.626 E(ELEC)=-19617.216 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=21.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.962 E(kin)=26.850 temperature=1.955 | | Etotal =79.452 grad(E)=0.322 E(BOND)=26.007 E(ANGL)=22.793 | | E(DIHE)=3.786 E(IMPR)=7.165 E(VDW )=36.576 E(ELEC)=78.779 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=1.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : 0.00700 -0.00655 -0.00089 ang. mom. [amu A/ps] : -78240.90142 -58800.31339 13488.90655 kin. ener. [Kcal/mol] : 0.02551 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-13674.981 E(kin)=1033.145 temperature=75.217 | | Etotal =-14708.126 grad(E)=16.453 E(BOND)=866.526 E(ANGL)=514.299 | | E(DIHE)=2277.969 E(IMPR)=158.757 E(VDW )=1103.960 E(ELEC)=-19659.237 | | E(HARM)=0.000 E(CDIH)=8.481 E(NCS )=0.000 E(NOE )=21.119 | | 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 607779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14066.709 E(kin)=1047.321 temperature=76.249 | | Etotal =-15114.030 grad(E)=14.272 E(BOND)=793.854 E(ANGL)=442.641 | | E(DIHE)=2277.521 E(IMPR)=131.861 E(VDW )=1113.910 E(ELEC)=-19898.918 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=19.355 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13919.475 E(kin)=1077.823 temperature=78.470 | | Etotal =-14997.298 grad(E)=14.693 E(BOND)=787.141 E(ANGL)=466.396 | | E(DIHE)=2274.787 E(IMPR)=135.154 E(VDW )=1083.667 E(ELEC)=-19771.726 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=21.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.263 E(kin)=27.218 temperature=1.982 | | Etotal =104.986 grad(E)=0.501 E(BOND)=23.567 E(ANGL)=22.357 | | E(DIHE)=2.911 E(IMPR)=6.187 E(VDW )=13.735 E(ELEC)=73.751 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=1.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14124.146 E(kin)=1035.187 temperature=75.366 | | Etotal =-15159.333 grad(E)=13.821 E(BOND)=805.399 E(ANGL)=420.191 | | E(DIHE)=2281.635 E(IMPR)=125.701 E(VDW )=1223.759 E(ELEC)=-20042.701 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=20.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14095.615 E(kin)=1036.617 temperature=75.470 | | Etotal =-15132.233 grad(E)=14.122 E(BOND)=774.888 E(ANGL)=438.176 | | E(DIHE)=2277.433 E(IMPR)=129.057 E(VDW )=1195.087 E(ELEC)=-19973.429 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=19.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.859 E(kin)=12.062 temperature=0.878 | | Etotal =19.266 grad(E)=0.239 E(BOND)=17.716 E(ANGL)=9.282 | | E(DIHE)=2.415 E(IMPR)=3.881 E(VDW )=32.694 E(ELEC)=49.314 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=2.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14007.545 E(kin)=1057.220 temperature=76.970 | | Etotal =-15064.765 grad(E)=14.407 E(BOND)=781.014 E(ANGL)=452.286 | | E(DIHE)=2276.110 E(IMPR)=132.106 E(VDW )=1139.377 E(ELEC)=-19872.578 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=20.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.353 E(kin)=29.455 temperature=2.144 | | Etotal =101.235 grad(E)=0.486 E(BOND)=21.729 E(ANGL)=22.183 | | E(DIHE)=2.984 E(IMPR)=5.997 E(VDW )=61.093 E(ELEC)=118.771 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=2.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14120.540 E(kin)=1036.494 temperature=75.461 | | Etotal =-15157.033 grad(E)=13.999 E(BOND)=767.922 E(ANGL)=447.506 | | E(DIHE)=2275.750 E(IMPR)=127.921 E(VDW )=1201.032 E(ELEC)=-20000.415 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=16.417 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14130.977 E(kin)=1029.944 temperature=74.984 | | Etotal =-15160.921 grad(E)=14.002 E(BOND)=768.112 E(ANGL)=437.197 | | E(DIHE)=2277.041 E(IMPR)=128.383 E(VDW )=1224.603 E(ELEC)=-20020.295 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=17.822 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.112 E(kin)=11.216 temperature=0.817 | | Etotal =12.628 grad(E)=0.206 E(BOND)=18.419 E(ANGL)=9.619 | | E(DIHE)=1.710 E(IMPR)=2.760 E(VDW )=11.990 E(ELEC)=23.777 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=2.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14048.689 E(kin)=1048.128 temperature=76.308 | | Etotal =-15096.817 grad(E)=14.272 E(BOND)=776.714 E(ANGL)=447.256 | | E(DIHE)=2276.421 E(IMPR)=130.865 E(VDW )=1167.786 E(ELEC)=-19921.817 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=19.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.078 E(kin)=28.030 temperature=2.041 | | Etotal =94.552 grad(E)=0.456 E(BOND)=21.560 E(ANGL)=20.236 | | E(DIHE)=2.665 E(IMPR)=5.440 E(VDW )=64.423 E(ELEC)=120.174 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=2.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14105.886 E(kin)=1028.717 temperature=74.895 | | Etotal =-15134.603 grad(E)=14.143 E(BOND)=772.401 E(ANGL)=451.350 | | E(DIHE)=2273.331 E(IMPR)=133.233 E(VDW )=1135.713 E(ELEC)=-19926.372 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=21.424 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14110.809 E(kin)=1028.287 temperature=74.864 | | Etotal =-15139.096 grad(E)=14.070 E(BOND)=768.022 E(ANGL)=451.441 | | E(DIHE)=2271.627 E(IMPR)=128.989 E(VDW )=1147.871 E(ELEC)=-19931.287 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=19.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.251 E(kin)=6.987 temperature=0.509 | | Etotal =8.694 grad(E)=0.152 E(BOND)=17.758 E(ANGL)=6.567 | | E(DIHE)=2.820 E(IMPR)=3.584 E(VDW )=24.587 E(ELEC)=29.913 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=1.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14064.219 E(kin)=1043.168 temperature=75.947 | | Etotal =-15107.387 grad(E)=14.222 E(BOND)=774.541 E(ANGL)=448.302 | | E(DIHE)=2275.222 E(IMPR)=130.396 E(VDW )=1162.807 E(ELEC)=-19924.184 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=19.528 | | E(COUP)=0.000 E(CARB)=0.000 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)=104.946 E(kin)=25.986 temperature=1.892 | | Etotal =84.018 grad(E)=0.412 E(BOND)=21.015 E(ANGL)=17.922 | | E(DIHE)=3.409 E(IMPR)=5.105 E(VDW )=57.777 E(ELEC)=105.223 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=2.239 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : -0.00451 -0.01040 -0.00754 ang. mom. [amu A/ps] : -44688.14699 8117.03843 -14568.51259 kin. ener. [Kcal/mol] : 0.05101 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-14463.496 E(kin)=671.106 temperature=48.859 | | Etotal =-15134.603 grad(E)=14.143 E(BOND)=772.401 E(ANGL)=451.350 | | E(DIHE)=2273.331 E(IMPR)=133.233 E(VDW )=1135.713 E(ELEC)=-19926.372 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=21.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14826.237 E(kin)=706.410 temperature=51.430 | | Etotal =-15532.647 grad(E)=11.629 E(BOND)=686.887 E(ANGL)=372.554 | | E(DIHE)=2270.596 E(IMPR)=110.865 E(VDW )=1208.889 E(ELEC)=-20205.713 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=17.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14690.577 E(kin)=731.406 temperature=53.249 | | Etotal =-15421.983 grad(E)=12.182 E(BOND)=698.872 E(ANGL)=394.634 | | E(DIHE)=2265.769 E(IMPR)=116.169 E(VDW )=1140.946 E(ELEC)=-20061.815 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=17.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.982 E(kin)=25.571 temperature=1.862 | | Etotal =93.660 grad(E)=0.549 E(BOND)=18.563 E(ANGL)=15.577 | | E(DIHE)=4.223 E(IMPR)=7.039 E(VDW )=28.477 E(ELEC)=83.686 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=1.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14876.896 E(kin)=688.062 temperature=50.094 | | Etotal =-15564.958 grad(E)=11.341 E(BOND)=704.848 E(ANGL)=355.582 | | E(DIHE)=2272.253 E(IMPR)=103.694 E(VDW )=1278.644 E(ELEC)=-20304.587 | | E(HARM)=0.000 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=17.819 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14855.824 E(kin)=692.376 temperature=50.408 | | Etotal =-15548.200 grad(E)=11.529 E(BOND)=686.124 E(ANGL)=364.045 | | E(DIHE)=2270.080 E(IMPR)=107.467 E(VDW )=1269.135 E(ELEC)=-20268.467 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=17.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.784 E(kin)=11.639 temperature=0.847 | | Etotal =16.094 grad(E)=0.268 E(BOND)=12.583 E(ANGL)=8.310 | | E(DIHE)=1.811 E(IMPR)=2.213 E(VDW )=26.626 E(ELEC)=36.400 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=1.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14773.201 E(kin)=711.891 temperature=51.829 | | Etotal =-15485.091 grad(E)=11.855 E(BOND)=692.498 E(ANGL)=379.340 | | E(DIHE)=2267.925 E(IMPR)=111.818 E(VDW )=1205.041 E(ELEC)=-20165.141 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=17.855 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.797 E(kin)=27.848 temperature=2.027 | | Etotal =92.186 grad(E)=0.542 E(BOND)=17.090 E(ANGL)=19.742 | | E(DIHE)=3.899 E(IMPR)=6.794 E(VDW )=69.771 E(ELEC)=121.822 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=1.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14873.850 E(kin)=693.029 temperature=50.455 | | Etotal =-15566.879 grad(E)=11.407 E(BOND)=697.116 E(ANGL)=358.258 | | E(DIHE)=2267.404 E(IMPR)=108.760 E(VDW )=1217.023 E(ELEC)=-20238.003 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=17.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14878.492 E(kin)=686.673 temperature=49.993 | | Etotal =-15565.165 grad(E)=11.436 E(BOND)=684.753 E(ANGL)=363.233 | | E(DIHE)=2270.766 E(IMPR)=103.273 E(VDW )=1257.908 E(ELEC)=-20269.505 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=18.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.470 E(kin)=8.837 temperature=0.643 | | Etotal =9.216 grad(E)=0.217 E(BOND)=11.278 E(ANGL)=7.427 | | E(DIHE)=2.132 E(IMPR)=3.650 E(VDW )=15.972 E(ELEC)=20.036 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=1.038 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14808.298 E(kin)=703.485 temperature=51.217 | | Etotal =-15511.782 grad(E)=11.716 E(BOND)=689.916 E(ANGL)=373.971 | | E(DIHE)=2268.872 E(IMPR)=108.970 E(VDW )=1222.663 E(ELEC)=-20199.929 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=18.093 | | E(COUP)=0.000 E(CARB)=0.000 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)=106.072 E(kin)=26.160 temperature=1.905 | | Etotal =84.372 grad(E)=0.501 E(BOND)=15.826 E(ANGL)=18.327 | | E(DIHE)=3.667 E(IMPR)=7.172 E(VDW )=62.861 E(ELEC)=111.570 | | E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=1.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14853.707 E(kin)=677.889 temperature=49.353 | | Etotal =-15531.596 grad(E)=11.803 E(BOND)=694.278 E(ANGL)=370.265 | | E(DIHE)=2269.336 E(IMPR)=110.555 E(VDW )=1190.943 E(ELEC)=-20193.428 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=18.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14863.322 E(kin)=684.241 temperature=49.816 | | Etotal =-15547.562 grad(E)=11.502 E(BOND)=682.859 E(ANGL)=368.685 | | E(DIHE)=2266.933 E(IMPR)=108.320 E(VDW )=1195.856 E(ELEC)=-20195.401 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=19.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.682 E(kin)=8.144 temperature=0.593 | | Etotal =10.332 grad(E)=0.223 E(BOND)=12.186 E(ANGL)=7.762 | | E(DIHE)=2.615 E(IMPR)=2.657 E(VDW )=7.713 E(ELEC)=11.468 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=1.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14822.054 E(kin)=698.674 temperature=50.866 | | Etotal =-15520.727 grad(E)=11.662 E(BOND)=688.152 E(ANGL)=372.649 | | E(DIHE)=2268.387 E(IMPR)=108.807 E(VDW )=1215.961 E(ELEC)=-20198.797 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=18.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.959 E(kin)=24.480 temperature=1.782 | | Etotal =74.871 grad(E)=0.457 E(BOND)=15.307 E(ANGL)=16.499 | | E(DIHE)=3.535 E(IMPR)=6.358 E(VDW )=55.796 E(ELEC)=96.812 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=1.468 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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 4608 SELRPN: 849 atoms have been selected out of 4608 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 4608 SELRPN: 849 atoms have been selected out of 4608 SELRPN: 849 atoms have been selected out of 4608 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 SELRPN: 4608 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 SELRPN: 5 atoms have been selected out of 4608 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 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 SELRPN: 7 atoms have been selected out of 4608 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 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 SELRPN: 6 atoms have been selected out of 4608 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 95 atoms have been selected out of 4608 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 SELRPN: 102 atoms have been selected out of 4608 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4608 atoms have been selected out of 4608 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= 13824 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 velocity [A/ps] : -0.00101 -0.00438 0.00778 ang. mom. [amu A/ps] : -5258.11466 8937.22464 -1229.71223 kin. ener. [Kcal/mol] : 0.02220 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.38981 -19.53708 5.67124 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)=-15192.701 E(kin)=338.894 temperature=24.673 | | Etotal =-15531.596 grad(E)=11.803 E(BOND)=694.278 E(ANGL)=370.265 | | E(DIHE)=2269.336 E(IMPR)=110.555 E(VDW )=1190.943 E(ELEC)=-20193.428 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=18.878 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15562.418 E(kin)=356.246 temperature=25.936 | | Etotal =-15918.663 grad(E)=8.227 E(BOND)=612.411 E(ANGL)=286.184 | | E(DIHE)=2265.680 E(IMPR)=88.975 E(VDW )=1256.681 E(ELEC)=-20451.522 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=17.822 | | 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)=-15430.008 E(kin)=388.509 temperature=28.285 | | Etotal =-15818.517 grad(E)=8.896 E(BOND)=612.403 E(ANGL)=306.914 | | E(DIHE)=2267.213 E(IMPR)=90.920 E(VDW )=1198.903 E(ELEC)=-20318.798 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=18.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.640 E(kin)=26.462 temperature=1.927 | | Etotal =90.645 grad(E)=0.779 E(BOND)=14.830 E(ANGL)=18.556 | | E(DIHE)=1.489 E(IMPR)=3.167 E(VDW )=24.614 E(ELEC)=78.796 | | E(HARM)=0.000 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=0.918 | | 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 613287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15605.211 E(kin)=347.093 temperature=25.270 | | Etotal =-15952.304 grad(E)=7.764 E(BOND)=612.740 E(ANGL)=279.960 | | E(DIHE)=2270.516 E(IMPR)=83.149 E(VDW )=1316.253 E(ELEC)=-20536.274 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=15.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15589.078 E(kin)=348.205 temperature=25.351 | | Etotal =-15937.283 grad(E)=8.038 E(BOND)=601.289 E(ANGL)=285.538 | | E(DIHE)=2269.929 E(IMPR)=84.029 E(VDW )=1297.142 E(ELEC)=-20497.365 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=17.208 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.346 E(kin)=6.898 temperature=0.502 | | Etotal =11.813 grad(E)=0.294 E(BOND)=8.286 E(ANGL)=6.241 | | E(DIHE)=2.289 E(IMPR)=2.461 E(VDW )=14.449 E(ELEC)=24.655 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=0.668 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15509.543 E(kin)=368.357 temperature=26.818 | | Etotal =-15877.900 grad(E)=8.467 E(BOND)=606.846 E(ANGL)=296.226 | | E(DIHE)=2268.571 E(IMPR)=87.474 E(VDW )=1248.023 E(ELEC)=-20408.081 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=17.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.348 E(kin)=27.929 temperature=2.033 | | Etotal =87.774 grad(E)=0.728 E(BOND)=13.236 E(ANGL)=17.489 | | E(DIHE)=2.361 E(IMPR)=4.462 E(VDW )=53.104 E(ELEC)=106.676 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=1.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15603.082 E(kin)=348.332 temperature=25.360 | | Etotal =-15951.414 grad(E)=7.862 E(BOND)=597.048 E(ANGL)=290.584 | | E(DIHE)=2267.353 E(IMPR)=87.376 E(VDW )=1294.076 E(ELEC)=-20508.389 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=16.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15607.786 E(kin)=343.245 temperature=24.990 | | Etotal =-15951.030 grad(E)=7.934 E(BOND)=599.803 E(ANGL)=285.231 | | E(DIHE)=2269.074 E(IMPR)=84.575 E(VDW )=1320.965 E(ELEC)=-20532.076 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=16.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.509 E(kin)=5.242 temperature=0.382 | | Etotal =5.973 grad(E)=0.202 E(BOND)=6.359 E(ANGL)=5.627 | | E(DIHE)=0.993 E(IMPR)=1.399 E(VDW )=11.209 E(ELEC)=13.459 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=0.967 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15542.290 E(kin)=359.986 temperature=26.209 | | Etotal =-15902.277 grad(E)=8.289 E(BOND)=604.498 E(ANGL)=292.561 | | E(DIHE)=2268.738 E(IMPR)=86.508 E(VDW )=1272.337 E(ELEC)=-20449.413 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=17.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.770 E(kin)=25.871 temperature=1.884 | | Etotal =79.603 grad(E)=0.656 E(BOND)=11.887 E(ANGL)=15.535 | | E(DIHE)=2.025 E(IMPR)=3.974 E(VDW )=55.716 E(ELEC)=105.183 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=1.201 | | 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 616441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15579.268 E(kin)=333.803 temperature=24.302 | | Etotal =-15913.071 grad(E)=8.310 E(BOND)=602.231 E(ANGL)=297.736 | | E(DIHE)=2267.164 E(IMPR)=90.374 E(VDW )=1247.036 E(ELEC)=-20440.800 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=17.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15596.180 E(kin)=340.320 temperature=24.777 | | Etotal =-15936.500 grad(E)=8.003 E(BOND)=598.172 E(ANGL)=292.798 | | E(DIHE)=2266.178 E(IMPR)=86.295 E(VDW )=1254.827 E(ELEC)=-20457.247 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=17.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.956 E(kin)=4.294 temperature=0.313 | | Etotal =9.890 grad(E)=0.159 E(BOND)=5.821 E(ANGL)=3.574 | | E(DIHE)=1.388 E(IMPR)=2.951 E(VDW )=15.609 E(ELEC)=20.806 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=0.621 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15555.763 E(kin)=355.070 temperature=25.851 | | Etotal =-15910.832 grad(E)=8.218 E(BOND)=602.917 E(ANGL)=292.620 | | E(DIHE)=2268.098 E(IMPR)=86.455 E(VDW )=1267.959 E(ELEC)=-20451.371 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=17.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.075 E(kin)=24.065 temperature=1.752 | | Etotal =70.686 grad(E)=0.587 E(BOND)=11.043 E(ANGL)=13.572 | | E(DIHE)=2.188 E(IMPR)=3.746 E(VDW )=49.463 E(ELEC)=91.746 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=1.093 | | E(COUP)=0.000 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] : 12.38981 -19.53708 5.67124 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= 13824 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15913.071 grad(E)=8.310 E(BOND)=602.231 E(ANGL)=297.736 | | E(DIHE)=2267.164 E(IMPR)=90.374 E(VDW )=1247.036 E(ELEC)=-20440.800 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=17.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15921.225 grad(E)=7.998 E(BOND)=598.771 E(ANGL)=294.273 | | E(DIHE)=2267.129 E(IMPR)=89.579 E(VDW )=1246.931 E(ELEC)=-20441.053 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=17.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-15980.497 grad(E)=5.425 E(BOND)=573.053 E(ANGL)=269.721 | | E(DIHE)=2266.879 E(IMPR)=84.299 E(VDW )=1246.075 E(ELEC)=-20443.332 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=17.438 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16023.218 grad(E)=4.308 E(BOND)=551.260 E(ANGL)=255.612 | | E(DIHE)=2266.734 E(IMPR)=83.396 E(VDW )=1244.943 E(ELEC)=-20447.524 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=17.335 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16042.506 grad(E)=5.994 E(BOND)=533.174 E(ANGL)=250.268 | | E(DIHE)=2266.544 E(IMPR)=89.297 E(VDW )=1242.978 E(ELEC)=-20447.089 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=17.202 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16045.167 grad(E)=4.306 E(BOND)=536.501 E(ANGL)=251.223 | | E(DIHE)=2266.556 E(IMPR)=81.974 E(VDW )=1243.457 E(ELEC)=-20447.202 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=17.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16071.494 grad(E)=2.289 E(BOND)=524.053 E(ANGL)=244.332 | | E(DIHE)=2266.575 E(IMPR)=76.212 E(VDW )=1241.149 E(ELEC)=-20446.105 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=17.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-16072.596 grad(E)=2.651 E(BOND)=523.312 E(ANGL)=243.560 | | E(DIHE)=2266.611 E(IMPR)=76.835 E(VDW )=1240.621 E(ELEC)=-20445.829 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=17.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16083.969 grad(E)=2.521 E(BOND)=519.819 E(ANGL)=240.311 | | E(DIHE)=2266.430 E(IMPR)=76.076 E(VDW )=1238.688 E(ELEC)=-20447.171 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=16.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16084.069 grad(E)=2.768 E(BOND)=519.660 E(ANGL)=240.111 | | E(DIHE)=2266.432 E(IMPR)=76.702 E(VDW )=1238.496 E(ELEC)=-20447.311 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=16.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16095.283 grad(E)=3.043 E(BOND)=517.286 E(ANGL)=236.888 | | E(DIHE)=2265.927 E(IMPR)=77.764 E(VDW )=1236.006 E(ELEC)=-20450.556 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=16.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16095.289 grad(E)=2.974 E(BOND)=517.287 E(ANGL)=236.928 | | E(DIHE)=2265.937 E(IMPR)=77.574 E(VDW )=1236.058 E(ELEC)=-20450.484 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=16.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16108.589 grad(E)=2.242 E(BOND)=516.376 E(ANGL)=234.310 | | E(DIHE)=2265.517 E(IMPR)=75.819 E(VDW )=1233.407 E(ELEC)=-20455.309 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=16.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16109.062 grad(E)=2.668 E(BOND)=516.779 E(ANGL)=234.124 | | E(DIHE)=2265.465 E(IMPR)=76.847 E(VDW )=1232.852 E(ELEC)=-20456.402 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=16.685 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16118.315 grad(E)=2.935 E(BOND)=516.696 E(ANGL)=232.436 | | E(DIHE)=2265.404 E(IMPR)=77.789 E(VDW )=1230.288 E(ELEC)=-20462.465 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=16.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16118.575 grad(E)=2.489 E(BOND)=516.422 E(ANGL)=232.491 | | E(DIHE)=2265.406 E(IMPR)=76.596 E(VDW )=1230.626 E(ELEC)=-20461.609 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=16.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16129.864 grad(E)=1.834 E(BOND)=516.281 E(ANGL)=230.337 | | E(DIHE)=2265.297 E(IMPR)=74.044 E(VDW )=1228.931 E(ELEC)=-20466.445 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=16.799 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16131.589 grad(E)=2.505 E(BOND)=517.628 E(ANGL)=229.916 | | E(DIHE)=2265.340 E(IMPR)=74.795 E(VDW )=1228.093 E(ELEC)=-20469.193 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=16.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16145.787 grad(E)=2.256 E(BOND)=518.569 E(ANGL)=228.045 | | E(DIHE)=2264.852 E(IMPR)=73.884 E(VDW )=1225.965 E(ELEC)=-20478.722 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=17.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16145.906 grad(E)=2.469 E(BOND)=519.012 E(ANGL)=228.133 | | E(DIHE)=2264.831 E(IMPR)=74.381 E(VDW )=1225.799 E(ELEC)=-20479.671 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=17.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16151.026 grad(E)=4.441 E(BOND)=521.512 E(ANGL)=227.884 | | E(DIHE)=2263.659 E(IMPR)=81.456 E(VDW )=1224.860 E(ELEC)=-20491.857 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=17.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16154.423 grad(E)=2.550 E(BOND)=519.459 E(ANGL)=227.441 | | E(DIHE)=2264.087 E(IMPR)=75.157 E(VDW )=1225.085 E(ELEC)=-20487.154 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=17.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16163.646 grad(E)=1.655 E(BOND)=520.589 E(ANGL)=226.505 | | E(DIHE)=2264.174 E(IMPR)=73.739 E(VDW )=1224.923 E(ELEC)=-20495.149 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=17.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16163.709 grad(E)=1.790 E(BOND)=520.927 E(ANGL)=226.527 | | E(DIHE)=2264.192 E(IMPR)=73.995 E(VDW )=1224.933 E(ELEC)=-20495.867 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=17.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16168.887 grad(E)=1.618 E(BOND)=520.427 E(ANGL)=225.827 | | E(DIHE)=2264.283 E(IMPR)=73.313 E(VDW )=1225.232 E(ELEC)=-20499.672 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=17.272 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16168.979 grad(E)=1.845 E(BOND)=520.521 E(ANGL)=225.818 | | E(DIHE)=2264.305 E(IMPR)=73.613 E(VDW )=1225.292 E(ELEC)=-20500.252 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=17.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16173.892 grad(E)=1.990 E(BOND)=519.837 E(ANGL)=225.187 | | E(DIHE)=2264.088 E(IMPR)=73.477 E(VDW )=1225.755 E(ELEC)=-20503.973 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=17.303 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16173.915 grad(E)=1.860 E(BOND)=519.814 E(ANGL)=225.190 | | E(DIHE)=2264.100 E(IMPR)=73.265 E(VDW )=1225.718 E(ELEC)=-20503.738 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=17.301 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16180.158 grad(E)=1.688 E(BOND)=518.269 E(ANGL)=224.371 | | E(DIHE)=2264.161 E(IMPR)=72.596 E(VDW )=1226.291 E(ELEC)=-20507.446 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=17.288 | | E(COUP)=0.000 E(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 =-16180.628 grad(E)=2.196 E(BOND)=518.126 E(ANGL)=224.351 | | E(DIHE)=2264.205 E(IMPR)=73.353 E(VDW )=1226.554 E(ELEC)=-20508.778 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=17.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16186.111 grad(E)=2.061 E(BOND)=517.285 E(ANGL)=224.540 | | E(DIHE)=2264.645 E(IMPR)=72.447 E(VDW )=1227.772 E(ELEC)=-20514.294 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=17.267 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16186.302 grad(E)=1.709 E(BOND)=517.209 E(ANGL)=224.387 | | E(DIHE)=2264.572 E(IMPR)=71.917 E(VDW )=1227.554 E(ELEC)=-20513.442 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=17.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16190.954 grad(E)=1.069 E(BOND)=516.032 E(ANGL)=223.880 | | E(DIHE)=2264.699 E(IMPR)=70.745 E(VDW )=1228.376 E(ELEC)=-20516.300 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=17.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16191.624 grad(E)=1.364 E(BOND)=515.992 E(ANGL)=223.905 | | E(DIHE)=2264.810 E(IMPR)=70.967 E(VDW )=1228.881 E(ELEC)=-20517.868 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=17.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16195.569 grad(E)=1.278 E(BOND)=515.060 E(ANGL)=223.677 | | E(DIHE)=2264.862 E(IMPR)=70.349 E(VDW )=1229.733 E(ELEC)=-20521.006 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=17.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16195.679 grad(E)=1.505 E(BOND)=515.040 E(ANGL)=223.740 | | E(DIHE)=2264.882 E(IMPR)=70.593 E(VDW )=1229.916 E(ELEC)=-20521.622 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=17.252 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16198.765 grad(E)=2.236 E(BOND)=514.490 E(ANGL)=223.752 | | E(DIHE)=2264.873 E(IMPR)=71.490 E(VDW )=1230.919 E(ELEC)=-20525.992 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=17.260 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16198.952 grad(E)=1.781 E(BOND)=514.482 E(ANGL)=223.671 | | E(DIHE)=2264.871 E(IMPR)=70.751 E(VDW )=1230.711 E(ELEC)=-20525.151 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=17.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-16203.664 grad(E)=1.128 E(BOND)=514.575 E(ANGL)=223.731 | | E(DIHE)=2264.735 E(IMPR)=69.621 E(VDW )=1231.546 E(ELEC)=-20529.506 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=17.272 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16204.795 grad(E)=1.443 E(BOND)=515.468 E(ANGL)=224.295 | | E(DIHE)=2264.661 E(IMPR)=69.804 E(VDW )=1232.295 E(ELEC)=-20532.905 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=17.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16208.438 grad(E)=1.938 E(BOND)=516.378 E(ANGL)=224.133 | | E(DIHE)=2264.479 E(IMPR)=70.480 E(VDW )=1233.552 E(ELEC)=-20539.215 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=17.309 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16208.448 grad(E)=1.842 E(BOND)=516.297 E(ANGL)=224.119 | | E(DIHE)=2264.487 E(IMPR)=70.326 E(VDW )=1233.486 E(ELEC)=-20538.908 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=17.308 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16212.530 grad(E)=1.175 E(BOND)=517.837 E(ANGL)=224.142 | | E(DIHE)=2264.414 E(IMPR)=69.276 E(VDW )=1234.806 E(ELEC)=-20544.910 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=17.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16212.588 grad(E)=1.309 E(BOND)=518.170 E(ANGL)=224.221 | | E(DIHE)=2264.408 E(IMPR)=69.394 E(VDW )=1234.997 E(ELEC)=-20545.706 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=17.312 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16215.718 grad(E)=0.983 E(BOND)=518.112 E(ANGL)=223.699 | | E(DIHE)=2264.382 E(IMPR)=69.151 E(VDW )=1235.839 E(ELEC)=-20548.623 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=17.277 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-16216.774 grad(E)=1.463 E(BOND)=518.712 E(ANGL)=223.583 | | E(DIHE)=2264.380 E(IMPR)=69.809 E(VDW )=1236.756 E(ELEC)=-20551.547 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=17.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16218.894 grad(E)=2.062 E(BOND)=519.609 E(ANGL)=223.423 | | E(DIHE)=2264.204 E(IMPR)=71.134 E(VDW )=1238.788 E(ELEC)=-20557.358 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=17.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16219.578 grad(E)=1.295 E(BOND)=519.056 E(ANGL)=223.324 | | E(DIHE)=2264.254 E(IMPR)=69.774 E(VDW )=1238.086 E(ELEC)=-20555.447 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=17.222 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16222.439 grad(E)=0.959 E(BOND)=518.785 E(ANGL)=222.742 | | E(DIHE)=2264.193 E(IMPR)=69.443 E(VDW )=1239.433 E(ELEC)=-20558.516 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=17.239 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16222.724 grad(E)=1.253 E(BOND)=518.926 E(ANGL)=222.648 | | E(DIHE)=2264.179 E(IMPR)=69.781 E(VDW )=1240.038 E(ELEC)=-20559.829 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=17.248 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16224.789 grad(E)=1.791 E(BOND)=519.065 E(ANGL)=222.531 | | E(DIHE)=2264.294 E(IMPR)=70.125 E(VDW )=1242.227 E(ELEC)=-20564.685 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=17.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-16224.985 grad(E)=1.357 E(BOND)=518.913 E(ANGL)=222.483 | | E(DIHE)=2264.261 E(IMPR)=69.601 E(VDW )=1241.716 E(ELEC)=-20563.584 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=17.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16227.676 grad(E)=1.057 E(BOND)=518.553 E(ANGL)=222.426 | | E(DIHE)=2264.376 E(IMPR)=69.196 E(VDW )=1243.550 E(ELEC)=-20567.335 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=17.288 | | E(COUP)=0.000 E(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 =-16227.776 grad(E)=1.267 E(BOND)=518.583 E(ANGL)=222.486 | | E(DIHE)=2264.409 E(IMPR)=69.418 E(VDW )=1243.994 E(ELEC)=-20568.213 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=17.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16230.503 grad(E)=1.120 E(BOND)=517.924 E(ANGL)=222.239 | | E(DIHE)=2264.351 E(IMPR)=68.991 E(VDW )=1246.386 E(ELEC)=-20571.740 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=17.302 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16230.548 grad(E)=1.268 E(BOND)=517.920 E(ANGL)=222.259 | | E(DIHE)=2264.348 E(IMPR)=69.114 E(VDW )=1246.743 E(ELEC)=-20572.250 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=17.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16231.815 grad(E)=1.763 E(BOND)=517.677 E(ANGL)=221.992 | | E(DIHE)=2264.255 E(IMPR)=69.481 E(VDW )=1249.726 E(ELEC)=-20576.206 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=17.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16232.338 grad(E)=1.060 E(BOND)=517.591 E(ANGL)=221.979 | | E(DIHE)=2264.282 E(IMPR)=68.693 E(VDW )=1248.661 E(ELEC)=-20574.821 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=17.328 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16234.173 grad(E)=0.692 E(BOND)=517.199 E(ANGL)=221.324 | | E(DIHE)=2264.209 E(IMPR)=68.371 E(VDW )=1250.080 E(ELEC)=-20576.754 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=17.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16234.627 grad(E)=0.916 E(BOND)=517.210 E(ANGL)=221.012 | | E(DIHE)=2264.168 E(IMPR)=68.531 E(VDW )=1251.245 E(ELEC)=-20578.303 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=17.388 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16236.528 grad(E)=0.975 E(BOND)=517.586 E(ANGL)=220.505 | | E(DIHE)=2264.012 E(IMPR)=68.863 E(VDW )=1253.314 E(ELEC)=-20582.302 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=17.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16236.560 grad(E)=1.110 E(BOND)=517.702 E(ANGL)=220.470 | | E(DIHE)=2263.993 E(IMPR)=69.049 E(VDW )=1253.627 E(ELEC)=-20582.893 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=17.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16238.211 grad(E)=1.270 E(BOND)=518.620 E(ANGL)=220.430 | | E(DIHE)=2264.060 E(IMPR)=69.276 E(VDW )=1256.142 E(ELEC)=-20588.054 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=17.351 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16238.247 grad(E)=1.099 E(BOND)=518.457 E(ANGL)=220.404 | | E(DIHE)=2264.050 E(IMPR)=69.086 E(VDW )=1255.815 E(ELEC)=-20587.395 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=17.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16240.138 grad(E)=0.967 E(BOND)=519.028 E(ANGL)=220.367 | | E(DIHE)=2264.103 E(IMPR)=69.049 E(VDW )=1257.974 E(ELEC)=-20591.816 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=17.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16240.181 grad(E)=1.118 E(BOND)=519.187 E(ANGL)=220.402 | | E(DIHE)=2264.116 E(IMPR)=69.215 E(VDW )=1258.360 E(ELEC)=-20592.588 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=17.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16241.724 grad(E)=1.200 E(BOND)=519.745 E(ANGL)=220.441 | | E(DIHE)=2264.022 E(IMPR)=69.506 E(VDW )=1260.932 E(ELEC)=-20597.403 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=17.186 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16241.789 grad(E)=0.982 E(BOND)=519.588 E(ANGL)=220.391 | | E(DIHE)=2264.036 E(IMPR)=69.249 E(VDW )=1260.492 E(ELEC)=-20596.595 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=17.201 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16243.357 grad(E)=0.712 E(BOND)=519.728 E(ANGL)=220.364 | | E(DIHE)=2264.156 E(IMPR)=68.845 E(VDW )=1262.145 E(ELEC)=-20599.641 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=17.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-16243.477 grad(E)=0.900 E(BOND)=519.894 E(ANGL)=220.422 | | E(DIHE)=2264.210 E(IMPR)=68.937 E(VDW )=1262.758 E(ELEC)=-20600.745 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=17.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-16245.081 grad(E)=0.921 E(BOND)=520.193 E(ANGL)=220.407 | | E(DIHE)=2264.408 E(IMPR)=68.788 E(VDW )=1264.799 E(ELEC)=-20604.631 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16245.109 grad(E)=1.050 E(BOND)=520.290 E(ANGL)=220.435 | | E(DIHE)=2264.440 E(IMPR)=68.884 E(VDW )=1265.111 E(ELEC)=-20605.212 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=17.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16246.385 grad(E)=1.118 E(BOND)=520.920 E(ANGL)=220.682 | | E(DIHE)=2264.544 E(IMPR)=68.832 E(VDW )=1267.632 E(ELEC)=-20609.816 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=17.029 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-16246.449 grad(E)=0.899 E(BOND)=520.754 E(ANGL)=220.605 | | E(DIHE)=2264.523 E(IMPR)=68.646 E(VDW )=1267.173 E(ELEC)=-20608.991 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=17.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16247.890 grad(E)=0.611 E(BOND)=520.757 E(ANGL)=220.527 | | E(DIHE)=2264.606 E(IMPR)=68.242 E(VDW )=1268.689 E(ELEC)=-20611.537 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=17.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-16248.301 grad(E)=0.829 E(BOND)=521.043 E(ANGL)=220.620 | | E(DIHE)=2264.694 E(IMPR)=68.254 E(VDW )=1270.067 E(ELEC)=-20613.797 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=16.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16249.846 grad(E)=1.052 E(BOND)=520.597 E(ANGL)=220.140 | | E(DIHE)=2264.473 E(IMPR)=68.373 E(VDW )=1272.539 E(ELEC)=-20616.918 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=16.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16249.846 grad(E)=1.037 E(BOND)=520.598 E(ANGL)=220.143 | | E(DIHE)=2264.476 E(IMPR)=68.359 E(VDW )=1272.502 E(ELEC)=-20616.872 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=16.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16250.771 grad(E)=1.257 E(BOND)=520.275 E(ANGL)=219.969 | | E(DIHE)=2264.384 E(IMPR)=68.622 E(VDW )=1274.945 E(ELEC)=-20619.973 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=16.936 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-16250.949 grad(E)=0.845 E(BOND)=520.295 E(ANGL)=219.972 | | E(DIHE)=2264.408 E(IMPR)=68.239 E(VDW )=1274.235 E(ELEC)=-20619.086 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=16.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-16252.022 grad(E)=0.589 E(BOND)=520.126 E(ANGL)=219.978 | | E(DIHE)=2264.461 E(IMPR)=67.997 E(VDW )=1275.474 E(ELEC)=-20620.962 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=16.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16252.332 grad(E)=0.816 E(BOND)=520.171 E(ANGL)=220.099 | | E(DIHE)=2264.520 E(IMPR)=68.087 E(VDW )=1276.608 E(ELEC)=-20622.648 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=16.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-16253.196 grad(E)=1.125 E(BOND)=520.523 E(ANGL)=220.470 | | E(DIHE)=2264.437 E(IMPR)=68.241 E(VDW )=1279.039 E(ELEC)=-20626.602 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=16.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-16253.299 grad(E)=0.827 E(BOND)=520.382 E(ANGL)=220.341 | | E(DIHE)=2264.456 E(IMPR)=67.992 E(VDW )=1278.436 E(ELEC)=-20625.632 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=16.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16254.434 grad(E)=0.647 E(BOND)=520.456 E(ANGL)=220.448 | | E(DIHE)=2264.421 E(IMPR)=67.811 E(VDW )=1280.341 E(ELEC)=-20628.629 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=16.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16254.470 grad(E)=0.766 E(BOND)=520.526 E(ANGL)=220.502 | | E(DIHE)=2264.415 E(IMPR)=67.882 E(VDW )=1280.750 E(ELEC)=-20629.264 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=16.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16255.596 grad(E)=0.764 E(BOND)=520.561 E(ANGL)=220.135 | | E(DIHE)=2264.410 E(IMPR)=67.788 E(VDW )=1282.859 E(ELEC)=-20632.093 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=16.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16255.618 grad(E)=0.877 E(BOND)=520.602 E(ANGL)=220.098 | | E(DIHE)=2264.410 E(IMPR)=67.867 E(VDW )=1283.201 E(ELEC)=-20632.546 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=16.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16256.675 grad(E)=0.884 E(BOND)=520.794 E(ANGL)=219.492 | | E(DIHE)=2264.515 E(IMPR)=67.715 E(VDW )=1285.740 E(ELEC)=-20635.670 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=16.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16256.682 grad(E)=0.817 E(BOND)=520.765 E(ANGL)=219.526 | | E(DIHE)=2264.507 E(IMPR)=67.671 E(VDW )=1285.552 E(ELEC)=-20635.442 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=16.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16257.897 grad(E)=0.579 E(BOND)=521.088 E(ANGL)=219.105 | | E(DIHE)=2264.629 E(IMPR)=67.487 E(VDW )=1287.588 E(ELEC)=-20638.489 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=16.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16258.034 grad(E)=0.757 E(BOND)=521.358 E(ANGL)=218.990 | | E(DIHE)=2264.691 E(IMPR)=67.609 E(VDW )=1288.554 E(ELEC)=-20639.913 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=16.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-16258.619 grad(E)=1.343 E(BOND)=522.098 E(ANGL)=218.847 | | E(DIHE)=2264.749 E(IMPR)=68.228 E(VDW )=1291.102 E(ELEC)=-20644.383 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=16.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-16258.808 grad(E)=0.864 E(BOND)=521.792 E(ANGL)=218.857 | | E(DIHE)=2264.728 E(IMPR)=67.750 E(VDW )=1290.252 E(ELEC)=-20642.905 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=16.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16259.830 grad(E)=0.540 E(BOND)=522.226 E(ANGL)=218.793 | | E(DIHE)=2264.758 E(IMPR)=67.527 E(VDW )=1291.931 E(ELEC)=-20645.854 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=16.671 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16259.947 grad(E)=0.680 E(BOND)=522.543 E(ANGL)=218.828 | | E(DIHE)=2264.775 E(IMPR)=67.592 E(VDW )=1292.733 E(ELEC)=-20647.243 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=16.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16260.910 grad(E)=0.606 E(BOND)=522.438 E(ANGL)=218.618 | | E(DIHE)=2264.860 E(IMPR)=67.497 E(VDW )=1294.233 E(ELEC)=-20649.339 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=16.673 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16261.058 grad(E)=0.870 E(BOND)=522.485 E(ANGL)=218.569 | | E(DIHE)=2264.913 E(IMPR)=67.647 E(VDW )=1295.108 E(ELEC)=-20650.543 | | E(HARM)=0.000 E(CDIH)=4.088 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16261.915 grad(E)=0.923 E(BOND)=522.470 E(ANGL)=218.509 | | E(DIHE)=2264.971 E(IMPR)=67.672 E(VDW )=1297.400 E(ELEC)=-20653.638 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=16.673 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16261.962 grad(E)=0.735 E(BOND)=522.434 E(ANGL)=218.494 | | E(DIHE)=2264.959 E(IMPR)=67.535 E(VDW )=1296.969 E(ELEC)=-20653.064 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=16.673 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16262.895 grad(E)=0.539 E(BOND)=522.184 E(ANGL)=218.317 | | E(DIHE)=2264.933 E(IMPR)=67.411 E(VDW )=1298.241 E(ELEC)=-20654.717 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=16.665 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-16263.107 grad(E)=0.767 E(BOND)=522.137 E(ANGL)=218.274 | | E(DIHE)=2264.924 E(IMPR)=67.546 E(VDW )=1299.212 E(ELEC)=-20655.959 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=16.660 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-16263.920 grad(E)=0.947 E(BOND)=522.080 E(ANGL)=218.482 | | E(DIHE)=2265.011 E(IMPR)=67.385 E(VDW )=1301.444 E(ELEC)=-20659.173 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=16.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-16263.994 grad(E)=0.716 E(BOND)=522.039 E(ANGL)=218.400 | | E(DIHE)=2264.989 E(IMPR)=67.264 E(VDW )=1300.938 E(ELEC)=-20658.453 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=16.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16264.863 grad(E)=0.625 E(BOND)=521.818 E(ANGL)=218.497 | | E(DIHE)=2264.902 E(IMPR)=67.344 E(VDW )=1302.444 E(ELEC)=-20660.696 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=16.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16264.874 grad(E)=0.700 E(BOND)=521.814 E(ANGL)=218.524 | | E(DIHE)=2264.892 E(IMPR)=67.411 E(VDW )=1302.642 E(ELEC)=-20660.987 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=16.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16265.682 grad(E)=0.785 E(BOND)=521.682 E(ANGL)=218.565 | | E(DIHE)=2264.918 E(IMPR)=67.484 E(VDW )=1304.299 E(ELEC)=-20663.384 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=16.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16265.683 grad(E)=0.756 E(BOND)=521.679 E(ANGL)=218.559 | | E(DIHE)=2264.917 E(IMPR)=67.463 E(VDW )=1304.238 E(ELEC)=-20663.296 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=16.620 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16266.330 grad(E)=0.854 E(BOND)=521.761 E(ANGL)=218.532 | | E(DIHE)=2264.993 E(IMPR)=67.487 E(VDW )=1305.820 E(ELEC)=-20665.623 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=16.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16266.357 grad(E)=0.701 E(BOND)=521.726 E(ANGL)=218.522 | | E(DIHE)=2264.979 E(IMPR)=67.390 E(VDW )=1305.554 E(ELEC)=-20665.236 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=16.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16267.206 grad(E)=0.466 E(BOND)=521.869 E(ANGL)=218.332 | | E(DIHE)=2264.894 E(IMPR)=67.290 E(VDW )=1306.722 E(ELEC)=-20667.029 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=16.587 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16267.437 grad(E)=0.618 E(BOND)=522.165 E(ANGL)=218.276 | | E(DIHE)=2264.829 E(IMPR)=67.390 E(VDW )=1307.740 E(ELEC)=-20668.567 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=16.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-16268.399 grad(E)=0.658 E(BOND)=522.487 E(ANGL)=218.229 | | E(DIHE)=2264.810 E(IMPR)=67.482 E(VDW )=1309.498 E(ELEC)=-20671.657 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=16.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-16268.421 grad(E)=0.767 E(BOND)=522.588 E(ANGL)=218.250 | | E(DIHE)=2264.809 E(IMPR)=67.566 E(VDW )=1309.817 E(ELEC)=-20672.209 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=16.567 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16268.959 grad(E)=1.046 E(BOND)=523.104 E(ANGL)=218.438 | | E(DIHE)=2264.794 E(IMPR)=67.639 E(VDW )=1311.977 E(ELEC)=-20675.684 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=16.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-16269.099 grad(E)=0.680 E(BOND)=522.893 E(ANGL)=218.345 | | E(DIHE)=2264.797 E(IMPR)=67.405 E(VDW )=1311.298 E(ELEC)=-20674.601 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=16.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16269.850 grad(E)=0.482 E(BOND)=522.992 E(ANGL)=218.253 | | E(DIHE)=2264.803 E(IMPR)=67.259 E(VDW )=1312.429 E(ELEC)=-20676.341 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=16.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-16270.018 grad(E)=0.664 E(BOND)=523.176 E(ANGL)=218.259 | | E(DIHE)=2264.814 E(IMPR)=67.333 E(VDW )=1313.279 E(ELEC)=-20677.632 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=16.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-16270.636 grad(E)=0.952 E(BOND)=523.354 E(ANGL)=218.011 | | E(DIHE)=2264.790 E(IMPR)=67.583 E(VDW )=1315.183 E(ELEC)=-20680.353 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=16.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-16270.697 grad(E)=0.717 E(BOND)=523.272 E(ANGL)=218.044 | | E(DIHE)=2264.794 E(IMPR)=67.393 E(VDW )=1314.739 E(ELEC)=-20679.725 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=16.610 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16271.387 grad(E)=0.659 E(BOND)=523.382 E(ANGL)=217.804 | | E(DIHE)=2264.768 E(IMPR)=67.445 E(VDW )=1316.231 E(ELEC)=-20681.842 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=16.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16271.387 grad(E)=0.669 E(BOND)=523.385 E(ANGL)=217.802 | | E(DIHE)=2264.768 E(IMPR)=67.452 E(VDW )=1316.254 E(ELEC)=-20681.874 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=16.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16272.139 grad(E)=0.571 E(BOND)=523.460 E(ANGL)=217.740 | | E(DIHE)=2264.802 E(IMPR)=67.363 E(VDW )=1317.567 E(ELEC)=-20683.901 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=16.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16272.191 grad(E)=0.727 E(BOND)=523.535 E(ANGL)=217.750 | | E(DIHE)=2264.815 E(IMPR)=67.445 E(VDW )=1318.018 E(ELEC)=-20684.589 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=16.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16272.962 grad(E)=0.720 E(BOND)=523.606 E(ANGL)=218.057 | | E(DIHE)=2264.912 E(IMPR)=67.352 E(VDW )=1319.652 E(ELEC)=-20687.356 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=16.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16272.963 grad(E)=0.692 E(BOND)=523.598 E(ANGL)=218.042 | | E(DIHE)=2264.908 E(IMPR)=67.336 E(VDW )=1319.589 E(ELEC)=-20687.251 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=16.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16273.876 grad(E)=0.463 E(BOND)=523.440 E(ANGL)=218.195 | | E(DIHE)=2264.922 E(IMPR)=67.193 E(VDW )=1320.875 E(ELEC)=-20689.306 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=16.626 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-16273.971 grad(E)=0.589 E(BOND)=523.472 E(ANGL)=218.323 | | E(DIHE)=2264.931 E(IMPR)=67.258 E(VDW )=1321.453 E(ELEC)=-20690.213 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=16.621 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-16274.611 grad(E)=0.804 E(BOND)=523.106 E(ANGL)=218.199 | | E(DIHE)=2264.962 E(IMPR)=67.343 E(VDW )=1322.716 E(ELEC)=-20691.738 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=16.582 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16274.619 grad(E)=0.726 E(BOND)=523.125 E(ANGL)=218.201 | | E(DIHE)=2264.958 E(IMPR)=67.294 E(VDW )=1322.594 E(ELEC)=-20691.591 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=16.586 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16275.273 grad(E)=0.584 E(BOND)=522.850 E(ANGL)=218.053 | | E(DIHE)=2265.019 E(IMPR)=67.148 E(VDW )=1323.687 E(ELEC)=-20692.799 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=16.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16275.273 grad(E)=0.589 E(BOND)=522.849 E(ANGL)=218.052 | | E(DIHE)=2265.020 E(IMPR)=67.150 E(VDW )=1323.697 E(ELEC)=-20692.810 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=16.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16275.875 grad(E)=0.464 E(BOND)=522.882 E(ANGL)=218.058 | | E(DIHE)=2265.004 E(IMPR)=67.111 E(VDW )=1324.426 E(ELEC)=-20694.051 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=16.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16276.027 grad(E)=0.679 E(BOND)=523.007 E(ANGL)=218.125 | | E(DIHE)=2264.996 E(IMPR)=67.243 E(VDW )=1325.031 E(ELEC)=-20695.063 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=16.497 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16276.418 grad(E)=0.989 E(BOND)=523.540 E(ANGL)=218.335 | | E(DIHE)=2265.032 E(IMPR)=67.533 E(VDW )=1326.324 E(ELEC)=-20697.733 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=16.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-16276.537 grad(E)=0.635 E(BOND)=523.328 E(ANGL)=218.242 | | E(DIHE)=2265.019 E(IMPR)=67.263 E(VDW )=1325.900 E(ELEC)=-20696.866 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=16.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16277.183 grad(E)=0.442 E(BOND)=523.533 E(ANGL)=218.133 | | E(DIHE)=2265.059 E(IMPR)=67.209 E(VDW )=1326.672 E(ELEC)=-20698.373 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=16.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-16277.337 grad(E)=0.605 E(BOND)=523.803 E(ANGL)=218.110 | | E(DIHE)=2265.094 E(IMPR)=67.327 E(VDW )=1327.281 E(ELEC)=-20699.544 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=16.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-16277.974 grad(E)=0.694 E(BOND)=523.997 E(ANGL)=217.831 | | E(DIHE)=2265.000 E(IMPR)=67.420 E(VDW )=1328.599 E(ELEC)=-20701.404 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=16.344 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16277.981 grad(E)=0.631 E(BOND)=523.964 E(ANGL)=217.847 | | E(DIHE)=2265.008 E(IMPR)=67.375 E(VDW )=1328.479 E(ELEC)=-20701.237 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=16.349 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16278.646 grad(E)=0.605 E(BOND)=523.932 E(ANGL)=217.682 | | E(DIHE)=2265.108 E(IMPR)=67.222 E(VDW )=1329.601 E(ELEC)=-20702.709 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=16.306 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16278.646 grad(E)=0.625 E(BOND)=523.936 E(ANGL)=217.679 | | E(DIHE)=2265.112 E(IMPR)=67.229 E(VDW )=1329.640 E(ELEC)=-20702.759 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=16.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16279.277 grad(E)=0.602 E(BOND)=524.095 E(ANGL)=217.655 | | E(DIHE)=2265.126 E(IMPR)=67.214 E(VDW )=1330.718 E(ELEC)=-20704.524 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=16.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16279.277 grad(E)=0.591 E(BOND)=524.089 E(ANGL)=217.653 | | E(DIHE)=2265.125 E(IMPR)=67.208 E(VDW )=1330.697 E(ELEC)=-20704.492 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=16.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16279.751 grad(E)=0.736 E(BOND)=524.343 E(ANGL)=217.772 | | E(DIHE)=2265.191 E(IMPR)=67.155 E(VDW )=1331.614 E(ELEC)=-20706.267 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=16.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16279.763 grad(E)=0.632 E(BOND)=524.293 E(ANGL)=217.746 | | E(DIHE)=2265.182 E(IMPR)=67.113 E(VDW )=1331.488 E(ELEC)=-20706.025 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=16.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16280.333 grad(E)=0.472 E(BOND)=524.421 E(ANGL)=217.828 | | E(DIHE)=2265.260 E(IMPR)=66.909 E(VDW )=1332.250 E(ELEC)=-20707.477 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=16.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16280.351 grad(E)=0.553 E(BOND)=524.475 E(ANGL)=217.861 | | E(DIHE)=2265.278 E(IMPR)=66.921 E(VDW )=1332.413 E(ELEC)=-20707.782 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=16.239 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16280.916 grad(E)=0.520 E(BOND)=524.225 E(ANGL)=217.730 | | E(DIHE)=2265.265 E(IMPR)=66.954 E(VDW )=1333.124 E(ELEC)=-20708.703 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=16.230 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-16280.959 grad(E)=0.677 E(BOND)=524.174 E(ANGL)=217.708 | | E(DIHE)=2265.261 E(IMPR)=67.054 E(VDW )=1333.388 E(ELEC)=-20709.038 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=16.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16281.428 grad(E)=0.665 E(BOND)=523.924 E(ANGL)=217.599 | | E(DIHE)=2265.328 E(IMPR)=67.126 E(VDW )=1334.308 E(ELEC)=-20710.199 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=16.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16281.454 grad(E)=0.529 E(BOND)=523.950 E(ANGL)=217.606 | | E(DIHE)=2265.315 E(IMPR)=67.038 E(VDW )=1334.134 E(ELEC)=-20709.983 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=16.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16281.924 grad(E)=0.384 E(BOND)=523.829 E(ANGL)=217.471 | | E(DIHE)=2265.355 E(IMPR)=67.069 E(VDW )=1334.538 E(ELEC)=-20710.665 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=16.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-16282.139 grad(E)=0.537 E(BOND)=523.809 E(ANGL)=217.379 | | E(DIHE)=2265.411 E(IMPR)=67.254 E(VDW )=1335.062 E(ELEC)=-20711.532 | | E(HARM)=0.000 E(CDIH)=4.255 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-16282.530 grad(E)=0.848 E(BOND)=524.056 E(ANGL)=217.571 | | E(DIHE)=2265.410 E(IMPR)=67.386 E(VDW )=1336.040 E(ELEC)=-20713.463 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=16.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-16282.619 grad(E)=0.577 E(BOND)=523.939 E(ANGL)=217.486 | | E(DIHE)=2265.409 E(IMPR)=67.218 E(VDW )=1335.743 E(ELEC)=-20712.884 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=16.226 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16283.115 grad(E)=0.510 E(BOND)=524.018 E(ANGL)=217.706 | | E(DIHE)=2265.429 E(IMPR)=67.068 E(VDW )=1336.374 E(ELEC)=-20714.175 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=16.233 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16283.115 grad(E)=0.528 E(BOND)=524.026 E(ANGL)=217.717 | | E(DIHE)=2265.430 E(IMPR)=67.072 E(VDW )=1336.397 E(ELEC)=-20714.221 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=16.233 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16283.546 grad(E)=0.526 E(BOND)=524.028 E(ANGL)=217.859 | | E(DIHE)=2265.448 E(IMPR)=66.911 E(VDW )=1336.858 E(ELEC)=-20715.106 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=16.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16283.549 grad(E)=0.566 E(BOND)=524.035 E(ANGL)=217.875 | | E(DIHE)=2265.450 E(IMPR)=66.918 E(VDW )=1336.897 E(ELEC)=-20715.179 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=16.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16283.971 grad(E)=0.545 E(BOND)=523.979 E(ANGL)=217.881 | | E(DIHE)=2265.477 E(IMPR)=66.719 E(VDW )=1337.301 E(ELEC)=-20715.803 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=16.259 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16283.972 grad(E)=0.532 E(BOND)=523.978 E(ANGL)=217.880 | | E(DIHE)=2265.476 E(IMPR)=66.717 E(VDW )=1337.291 E(ELEC)=-20715.787 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=16.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16284.446 grad(E)=0.404 E(BOND)=523.964 E(ANGL)=217.796 | | E(DIHE)=2265.550 E(IMPR)=66.505 E(VDW )=1337.580 E(ELEC)=-20716.358 | | E(HARM)=0.000 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=16.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-16284.485 grad(E)=0.515 E(BOND)=523.999 E(ANGL)=217.787 | | E(DIHE)=2265.580 E(IMPR)=66.494 E(VDW )=1337.693 E(ELEC)=-20716.573 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=16.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-16284.817 grad(E)=0.706 E(BOND)=524.344 E(ANGL)=217.850 | | E(DIHE)=2265.683 E(IMPR)=66.516 E(VDW )=1338.005 E(ELEC)=-20717.779 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=16.316 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-16284.848 grad(E)=0.537 E(BOND)=524.245 E(ANGL)=217.823 | | E(DIHE)=2265.659 E(IMPR)=66.442 E(VDW )=1337.932 E(ELEC)=-20717.505 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=16.309 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16285.297 grad(E)=0.381 E(BOND)=524.531 E(ANGL)=217.825 | | E(DIHE)=2265.684 E(IMPR)=66.404 E(VDW )=1338.144 E(ELEC)=-20718.440 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=16.330 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-16285.322 grad(E)=0.467 E(BOND)=524.650 E(ANGL)=217.845 | | E(DIHE)=2265.693 E(IMPR)=66.447 E(VDW )=1338.211 E(ELEC)=-20718.724 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=16.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16285.786 grad(E)=0.382 E(BOND)=524.776 E(ANGL)=217.740 | | E(DIHE)=2265.722 E(IMPR)=66.465 E(VDW )=1338.335 E(ELEC)=-20719.355 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=16.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-16285.844 grad(E)=0.515 E(BOND)=524.895 E(ANGL)=217.721 | | E(DIHE)=2265.738 E(IMPR)=66.549 E(VDW )=1338.400 E(ELEC)=-20719.669 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=16.362 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-16286.110 grad(E)=0.805 E(BOND)=524.889 E(ANGL)=217.451 | | E(DIHE)=2265.826 E(IMPR)=66.585 E(VDW )=1338.633 E(ELEC)=-20720.049 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=16.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-16286.194 grad(E)=0.519 E(BOND)=524.859 E(ANGL)=217.522 | | E(DIHE)=2265.796 E(IMPR)=66.459 E(VDW )=1338.554 E(ELEC)=-20719.926 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=16.377 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16286.592 grad(E)=0.434 E(BOND)=524.681 E(ANGL)=217.318 | | E(DIHE)=2265.850 E(IMPR)=66.321 E(VDW )=1338.713 E(ELEC)=-20720.080 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=16.391 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16286.599 grad(E)=0.493 E(BOND)=524.666 E(ANGL)=217.294 | | E(DIHE)=2265.859 E(IMPR)=66.330 E(VDW )=1338.739 E(ELEC)=-20720.104 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=16.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16286.969 grad(E)=0.492 E(BOND)=524.633 E(ANGL)=217.284 | | E(DIHE)=2265.830 E(IMPR)=66.265 E(VDW )=1338.981 E(ELEC)=-20720.628 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=16.403 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16286.969 grad(E)=0.505 E(BOND)=524.634 E(ANGL)=217.285 | | E(DIHE)=2265.829 E(IMPR)=66.269 E(VDW )=1338.988 E(ELEC)=-20720.642 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=16.403 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16287.321 grad(E)=0.500 E(BOND)=524.783 E(ANGL)=217.367 | | E(DIHE)=2265.769 E(IMPR)=66.267 E(VDW )=1339.288 E(ELEC)=-20721.458 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=16.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16287.322 grad(E)=0.477 E(BOND)=524.772 E(ANGL)=217.361 | | E(DIHE)=2265.772 E(IMPR)=66.257 E(VDW )=1339.273 E(ELEC)=-20721.420 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=16.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16287.700 grad(E)=0.399 E(BOND)=524.822 E(ANGL)=217.310 | | E(DIHE)=2265.811 E(IMPR)=66.227 E(VDW )=1339.538 E(ELEC)=-20722.040 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=16.397 | | 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 =-16287.713 grad(E)=0.475 E(BOND)=524.853 E(ANGL)=217.310 | | E(DIHE)=2265.821 E(IMPR)=66.258 E(VDW )=1339.599 E(ELEC)=-20722.179 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=16.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-16287.998 grad(E)=0.585 E(BOND)=524.717 E(ANGL)=217.078 | | E(DIHE)=2265.955 E(IMPR)=66.330 E(VDW )=1339.915 E(ELEC)=-20722.603 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=16.383 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-16288.017 grad(E)=0.461 E(BOND)=524.729 E(ANGL)=217.116 | | E(DIHE)=2265.928 E(IMPR)=66.266 E(VDW )=1339.850 E(ELEC)=-20722.519 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=16.386 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16288.393 grad(E)=0.326 E(BOND)=524.473 E(ANGL)=216.841 | | E(DIHE)=2265.943 E(IMPR)=66.247 E(VDW )=1340.099 E(ELEC)=-20722.628 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=16.379 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-16288.430 grad(E)=0.413 E(BOND)=524.406 E(ANGL)=216.748 | | E(DIHE)=2265.951 E(IMPR)=66.291 E(VDW )=1340.207 E(ELEC)=-20722.672 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=16.376 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-16288.797 grad(E)=0.453 E(BOND)=524.426 E(ANGL)=216.859 | | E(DIHE)=2265.891 E(IMPR)=66.246 E(VDW )=1340.480 E(ELEC)=-20723.345 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=16.375 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16288.804 grad(E)=0.517 E(BOND)=524.443 E(ANGL)=216.885 | | E(DIHE)=2265.882 E(IMPR)=66.264 E(VDW )=1340.524 E(ELEC)=-20723.449 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=16.375 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16289.060 grad(E)=0.608 E(BOND)=524.780 E(ANGL)=217.120 | | E(DIHE)=2265.871 E(IMPR)=66.174 E(VDW )=1340.827 E(ELEC)=-20724.470 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=16.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16289.088 grad(E)=0.448 E(BOND)=524.682 E(ANGL)=217.053 | | E(DIHE)=2265.873 E(IMPR)=66.136 E(VDW )=1340.753 E(ELEC)=-20724.225 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=16.372 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16289.385 grad(E)=0.331 E(BOND)=524.927 E(ANGL)=217.073 | | E(DIHE)=2265.890 E(IMPR)=66.032 E(VDW )=1340.917 E(ELEC)=-20724.845 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=16.365 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16289.455 grad(E)=0.453 E(BOND)=525.164 E(ANGL)=217.116 | | E(DIHE)=2265.904 E(IMPR)=66.028 E(VDW )=1341.047 E(ELEC)=-20725.322 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=16.359 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-16289.746 grad(E)=0.560 E(BOND)=525.374 E(ANGL)=217.068 | | E(DIHE)=2265.889 E(IMPR)=66.024 E(VDW )=1341.267 E(ELEC)=-20725.969 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=16.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16289.759 grad(E)=0.461 E(BOND)=525.324 E(ANGL)=217.069 | | E(DIHE)=2265.891 E(IMPR)=65.985 E(VDW )=1341.228 E(ELEC)=-20725.859 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=16.349 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16290.083 grad(E)=0.413 E(BOND)=525.185 E(ANGL)=216.995 | | E(DIHE)=2265.808 E(IMPR)=66.016 E(VDW )=1341.319 E(ELEC)=-20726.014 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=16.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16290.085 grad(E)=0.439 E(BOND)=525.181 E(ANGL)=216.993 | | E(DIHE)=2265.802 E(IMPR)=66.030 E(VDW )=1341.325 E(ELEC)=-20726.025 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=16.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16290.404 grad(E)=0.409 E(BOND)=525.000 E(ANGL)=217.080 | | E(DIHE)=2265.702 E(IMPR)=66.050 E(VDW )=1341.350 E(ELEC)=-20726.193 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=16.331 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16290.407 grad(E)=0.452 E(BOND)=524.987 E(ANGL)=217.095 | | E(DIHE)=2265.690 E(IMPR)=66.071 E(VDW )=1341.353 E(ELEC)=-20726.213 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=16.330 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16290.704 grad(E)=0.463 E(BOND)=524.939 E(ANGL)=217.237 | | E(DIHE)=2265.725 E(IMPR)=66.074 E(VDW )=1341.330 E(ELEC)=-20726.599 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=16.318 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16290.706 grad(E)=0.428 E(BOND)=524.937 E(ANGL)=217.223 | | E(DIHE)=2265.722 E(IMPR)=66.059 E(VDW )=1341.332 E(ELEC)=-20726.570 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=16.319 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16291.018 grad(E)=0.335 E(BOND)=525.002 E(ANGL)=217.246 | | E(DIHE)=2265.630 E(IMPR)=66.124 E(VDW )=1341.350 E(ELEC)=-20726.939 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=16.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-16291.030 grad(E)=0.396 E(BOND)=525.037 E(ANGL)=217.263 | | E(DIHE)=2265.607 E(IMPR)=66.171 E(VDW )=1341.356 E(ELEC)=-20727.029 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=16.309 | | 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 | ------------------------------------------------------------------------------- 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. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (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 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.664 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.013 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.081 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.131 E(NOE)= 0.853 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.647 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.127 E(NOE)= 0.813 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.622 ========== spectrum 1 restraint 612 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.037 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.147 E(NOE)= 1.087 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.400 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.170 E(NOE)= 1.450 ========== spectrum 1 restraint 664 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.644 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.134 E(NOE)= 0.894 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.052 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 1044 ========== set-i-atoms 33 PRO HD1 set-j-atoms 56 LYS HE1 R= 6.925 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.105 E(NOE)= 0.556 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 10 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 10 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 10.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.158768E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.696 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.696402 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.398 1.458 -0.060 0.894 250.000 ( 56 CA | 56 C ) 1.471 1.525 -0.054 0.719 250.000 ( 56 C | 57 N ) 1.242 1.329 -0.087 1.892 250.000 ( 81 CA | 81 C ) 1.474 1.525 -0.051 0.640 250.000 ( 81 C | 82 N ) 1.274 1.329 -0.055 0.751 250.000 ( 83 C | 84 N ) 1.274 1.329 -0.055 0.764 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185165E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 105.156 111.140 -5.983 2.726 250.000 ( 40 N | 40 CA | 40 C ) 106.069 111.140 -5.071 1.958 250.000 ( 45 CZ | 45 OH | 45 HH ) 103.278 109.498 -6.221 0.589 50.000 ( 48 CD | 48 NE | 48 HE ) 112.850 118.099 -5.249 0.420 50.000 ( 56 CA | 56 CB | 56 HB1 ) 103.775 109.283 -5.508 0.462 50.000 ( 56 CD | 56 CE | 56 HE1 ) 116.114 108.724 7.390 0.832 50.000 ( 56 CD | 56 CE | 56 HE2 ) 102.357 108.724 -6.366 0.617 50.000 ( 57 N | 57 CA | 57 C ) 104.968 111.140 -6.172 2.901 250.000 ( 56 C | 57 N | 57 HN ) 112.847 119.249 -6.402 0.624 50.000 ( 71 HB | 71 CB | 71 CG1 ) 102.338 108.128 -5.790 0.511 50.000 ( 86 CZ | 86 OH | 86 HH ) 102.571 109.498 -6.928 0.731 50.000 ( 88 CZ | 88 NH1 | 88 HH11) 125.473 119.999 5.474 0.456 50.000 ( 89 HN | 89 N | 89 CA ) 112.692 119.237 -6.545 0.652 50.000 ( 89 N | 89 CA | 89 C ) 104.794 111.140 -6.345 3.066 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.823 120.002 -5.178 0.408 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.073 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07331 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) -174.692 180.000 -5.308 0.858 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.507 180.000 5.493 0.919 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.495 180.000 -6.505 1.289 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 171.572 180.000 8.428 2.164 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 168.645 180.000 11.355 3.928 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -172.576 180.000 -7.424 1.679 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.301 180.000 -7.699 1.806 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 174.077 180.000 5.923 1.069 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.317 180.000 6.683 1.361 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -173.109 180.000 -6.891 1.446 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 171.978 180.000 8.022 1.961 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.367 180.000 -6.633 1.340 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -170.032 180.000 -9.968 3.027 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.768 180.000 5.232 0.834 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) -174.682 180.000 -5.318 0.862 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.807 180.000 -5.193 0.821 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -173.725 180.000 -6.275 1.199 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.763 180.000 -5.237 0.835 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.779 180.000 5.221 0.830 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -173.621 180.000 -6.379 1.240 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 172.821 180.000 7.179 1.570 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -171.146 180.000 -8.854 2.388 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 174.825 180.000 5.175 0.816 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.364 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.36386 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($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 4608 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4608 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 176760 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3667.470 grad(E)=2.813 E(BOND)=54.987 E(ANGL)=179.876 | | E(DIHE)=453.121 E(IMPR)=66.171 E(VDW )=-462.385 E(ELEC)=-3979.805 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=16.309 | | 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 | ------------------------------------------------------------------------------- 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 4608 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_20.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= 4608 current= 0 HEAP: maximum use= 2401637 current use= 822672 X-PLOR: total CPU time= 838.2900 s X-PLOR: entry time at 09:23:12 28-Dec-04 X-PLOR: exit time at 09:37:11 28-Dec-04