XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 27-Dec-04 00:06:04 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/7e/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/7e/analyzed_input/analyzed_20.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 5512.27 COOR>REMARK E-NOE_restraints: 30.8708 COOR>REMARK E-CDIH_restraints: 4.19525 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.229606E-02 COOR>REMARK RMS-CDIH_restraints: 0.698839 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 1 3 15 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:58:04 created by user: COOR>ATOM 1 HA MET 1 1.399 -0.251 -2.050 1.00 0.00 COOR>ATOM 2 CB MET 1 2.658 1.393 -1.490 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: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:30:57 $ X-PLOR>!$RCSfile: waterrefine20.log,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.573000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.157000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.063000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -47.123000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 28.705000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.450000 X-PLOR>evaluate ($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= 1710(MAXA= 36000) NBOND= 1723(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 115(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= 2358(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 331(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= 1752(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 129(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= 2400(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 345(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= 1752(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 129(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= 2400(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 345(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= 1881(MAXA= 36000) NBOND= 1837(MAXB= 36000) NTHETA= 3132(MAXT= 36000) NGRP= 172(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= 2529(MAXA= 36000) NBOND= 2269(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 388(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= 2058(MAXA= 36000) NBOND= 1955(MAXB= 36000) NTHETA= 3191(MAXT= 36000) NGRP= 231(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= 2706(MAXA= 36000) NBOND= 2387(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 447(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= 2133(MAXA= 36000) NBOND= 2005(MAXB= 36000) NTHETA= 3216(MAXT= 36000) NGRP= 256(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= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(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= 2220(MAXA= 36000) NBOND= 2063(MAXB= 36000) NTHETA= 3245(MAXT= 36000) NGRP= 285(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= 2868(MAXA= 36000) NBOND= 2495(MAXB= 36000) NTHETA= 3461(MAXT= 36000) NGRP= 501(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= 2412(MAXA= 36000) NBOND= 2191(MAXB= 36000) NTHETA= 3309(MAXT= 36000) NGRP= 349(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= 3060(MAXA= 36000) NBOND= 2623(MAXB= 36000) NTHETA= 3525(MAXT= 36000) NGRP= 565(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= 2505(MAXA= 36000) NBOND= 2253(MAXB= 36000) NTHETA= 3340(MAXT= 36000) NGRP= 380(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= 3153(MAXA= 36000) NBOND= 2685(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 596(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= 2508(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 3341(MAXT= 36000) NGRP= 381(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= 3156(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3557(MAXT= 36000) NGRP= 597(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= 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= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(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= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(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= 2883(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3466(MAXT= 36000) NGRP= 506(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= 3531(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 722(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= 2916(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3477(MAXT= 36000) NGRP= 517(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= 3564(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 3693(MAXT= 36000) NGRP= 733(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= 3096(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 577(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= 3744(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 3753(MAXT= 36000) NGRP= 793(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= 3306(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 3607(MAXT= 36000) NGRP= 647(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= 3954(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 3823(MAXT= 36000) NGRP= 863(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= 3495(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 710(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= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(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= 3606(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 747(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= 4254(MAXA= 36000) NBOND= 3419(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 963(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= 3807(MAXA= 36000) NBOND= 3121(MAXB= 36000) NTHETA= 3774(MAXT= 36000) NGRP= 814(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= 4455(MAXA= 36000) NBOND= 3553(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1030(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= 3906(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 3807(MAXT= 36000) NGRP= 847(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= 4554(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1063(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3996(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4644(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1093(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3996(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4644(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1093(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4005(MAXA= 36000) NBOND= 3253(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 880(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= 4653(MAXA= 36000) NBOND= 3685(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 1096(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= 4083(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 906(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= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(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= 4083(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 906(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= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(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= 4188(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 941(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= 4836(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 4117(MAXT= 36000) NGRP= 1157(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= 4353(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 3956(MAXT= 36000) NGRP= 996(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= 5001(MAXA= 36000) NBOND= 3917(MAXB= 36000) NTHETA= 4172(MAXT= 36000) NGRP= 1212(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= 4380(MAXA= 36000) NBOND= 3503(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1005(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= 5028(MAXA= 36000) NBOND= 3935(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1221(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= 4530(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1055(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= 5178(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1271(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= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(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= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(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= 4713(MAXA= 36000) NBOND= 3725(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 1116(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= 5361(MAXA= 36000) NBOND= 4157(MAXB= 36000) NTHETA= 4292(MAXT= 36000) NGRP= 1332(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= 4809(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 1148(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= 5457(MAXA= 36000) NBOND= 4221(MAXB= 36000) NTHETA= 4324(MAXT= 36000) NGRP= 1364(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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 4830 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4830 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3153 atoms have been selected out of 4830 SELRPN: 3153 atoms have been selected out of 4830 SELRPN: 3153 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4830 SELRPN: 1677 atoms have been selected out of 4830 SELRPN: 1677 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9459 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 463510 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8603.565 grad(E)=16.965 E(BOND)=256.776 E(ANGL)=221.380 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=886.323 E(ELEC)=-10766.053 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8690.880 grad(E)=15.916 E(BOND)=261.929 E(ANGL)=228.917 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=878.449 E(ELEC)=-10858.184 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8801.451 grad(E)=15.646 E(BOND)=338.357 E(ANGL)=337.989 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=856.246 E(ELEC)=-11132.053 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8951.641 grad(E)=14.884 E(BOND)=448.938 E(ANGL)=270.333 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=837.979 E(ELEC)=-11306.900 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9018.456 grad(E)=15.114 E(BOND)=660.720 E(ANGL)=228.781 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=817.749 E(ELEC)=-11523.715 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9231.229 grad(E)=14.848 E(BOND)=699.780 E(ANGL)=231.639 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=822.284 E(ELEC)=-11782.940 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-9358.448 grad(E)=16.088 E(BOND)=967.790 E(ANGL)=251.812 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=843.220 E(ELEC)=-12219.278 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9686.951 grad(E)=17.874 E(BOND)=824.130 E(ANGL)=302.732 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=891.141 E(ELEC)=-12502.963 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9687.315 grad(E)=17.671 E(BOND)=824.755 E(ANGL)=295.279 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=888.732 E(ELEC)=-12494.090 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10029.078 grad(E)=16.399 E(BOND)=797.860 E(ANGL)=294.893 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=937.184 E(ELEC)=-12857.024 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10031.223 grad(E)=16.112 E(BOND)=791.379 E(ANGL)=279.162 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=931.929 E(ELEC)=-12831.702 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10162.376 grad(E)=15.260 E(BOND)=581.693 E(ANGL)=260.547 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=922.108 E(ELEC)=-12724.733 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10167.200 grad(E)=14.878 E(BOND)=605.487 E(ANGL)=247.737 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=923.353 E(ELEC)=-12741.786 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10228.399 grad(E)=14.552 E(BOND)=529.342 E(ANGL)=232.228 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=920.695 E(ELEC)=-12708.674 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10242.789 grad(E)=14.794 E(BOND)=487.134 E(ANGL)=236.074 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=919.079 E(ELEC)=-12683.084 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10296.916 grad(E)=15.001 E(BOND)=430.957 E(ANGL)=306.523 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=908.186 E(ELEC)=-12740.590 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10298.543 grad(E)=14.799 E(BOND)=437.455 E(ANGL)=288.628 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=909.561 E(ELEC)=-12732.195 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10387.428 grad(E)=14.678 E(BOND)=396.987 E(ANGL)=282.897 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=904.124 E(ELEC)=-12769.445 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10460.847 grad(E)=15.334 E(BOND)=401.947 E(ANGL)=281.518 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=902.330 E(ELEC)=-12844.649 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10645.659 grad(E)=15.497 E(BOND)=516.157 E(ANGL)=254.501 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=881.572 E(ELEC)=-13095.899 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10649.612 grad(E)=15.801 E(BOND)=548.077 E(ANGL)=262.547 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=880.283 E(ELEC)=-13138.527 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10687.928 grad(E)=16.134 E(BOND)=883.357 E(ANGL)=292.300 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=853.950 E(ELEC)=-13515.544 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10756.469 grad(E)=14.601 E(BOND)=696.371 E(ANGL)=235.723 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=862.743 E(ELEC)=-13349.314 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10792.512 grad(E)=14.471 E(BOND)=646.646 E(ANGL)=234.733 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=860.438 E(ELEC)=-13332.337 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10823.018 grad(E)=14.718 E(BOND)=579.863 E(ANGL)=240.097 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=856.325 E(ELEC)=-13297.312 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463755 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10866.555 grad(E)=15.348 E(BOND)=526.039 E(ANGL)=284.770 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=867.465 E(ELEC)=-13342.838 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10873.210 grad(E)=14.834 E(BOND)=536.348 E(ANGL)=259.300 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=863.967 E(ELEC)=-13330.834 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10943.141 grad(E)=14.785 E(BOND)=510.625 E(ANGL)=269.034 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=883.643 E(ELEC)=-13404.452 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10955.440 grad(E)=15.092 E(BOND)=515.420 E(ANGL)=284.904 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=900.586 E(ELEC)=-13454.359 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10994.272 grad(E)=15.302 E(BOND)=488.578 E(ANGL)=258.365 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=916.012 E(ELEC)=-13455.235 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11008.310 grad(E)=14.604 E(BOND)=493.880 E(ANGL)=244.503 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=910.209 E(ELEC)=-13454.911 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11048.687 grad(E)=14.473 E(BOND)=503.305 E(ANGL)=240.251 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=916.135 E(ELEC)=-13506.387 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11108.622 grad(E)=14.977 E(BOND)=599.074 E(ANGL)=257.075 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=946.742 E(ELEC)=-13709.523 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11123.630 grad(E)=15.904 E(BOND)=778.699 E(ANGL)=291.546 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=1011.683 E(ELEC)=-14003.567 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11166.416 grad(E)=14.777 E(BOND)=673.859 E(ANGL)=251.731 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=976.781 E(ELEC)=-13866.796 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11234.501 grad(E)=14.582 E(BOND)=584.941 E(ANGL)=237.452 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=996.298 E(ELEC)=-13851.201 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11243.856 grad(E)=14.884 E(BOND)=552.561 E(ANGL)=241.110 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=1007.557 E(ELEC)=-13843.093 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11294.364 grad(E)=15.014 E(BOND)=513.292 E(ANGL)=274.426 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=1038.987 E(ELEC)=-13919.078 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-11303.204 grad(E)=14.632 E(BOND)=515.150 E(ANGL)=252.273 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=1029.709 E(ELEC)=-13898.345 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11344.164 grad(E)=14.489 E(BOND)=468.248 E(ANGL)=256.277 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=1012.266 E(ELEC)=-13878.965 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4830 X-PLOR> vector do (refx=x) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14490 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 464091 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 =-11344.164 grad(E)=14.489 E(BOND)=468.248 E(ANGL)=256.277 | | E(DIHE)=711.013 E(IMPR)=51.930 E(VDW )=1012.266 E(ELEC)=-13878.965 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11358.486 grad(E)=14.156 E(BOND)=457.515 E(ANGL)=255.137 | | E(DIHE)=710.959 E(IMPR)=51.818 E(VDW )=1010.761 E(ELEC)=-13879.645 | | E(HARM)=0.001 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=30.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11472.402 grad(E)=11.251 E(BOND)=374.448 E(ANGL)=245.987 | | E(DIHE)=710.477 E(IMPR)=50.850 E(VDW )=997.427 E(ELEC)=-13885.761 | | E(HARM)=0.058 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=30.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11659.526 grad(E)=6.321 E(BOND)=279.735 E(ANGL)=229.186 | | E(DIHE)=708.682 E(IMPR)=47.963 E(VDW )=950.967 E(ELEC)=-13908.489 | | E(HARM)=1.091 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=28.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11758.865 grad(E)=4.673 E(BOND)=267.584 E(ANGL)=218.275 | | E(DIHE)=707.413 E(IMPR)=44.207 E(VDW )=913.488 E(ELEC)=-13940.203 | | E(HARM)=1.559 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=25.718 | | 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= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-11836.127 grad(E)=6.550 E(BOND)=330.993 E(ANGL)=210.143 | | E(DIHE)=704.971 E(IMPR)=40.465 E(VDW )=849.742 E(ELEC)=-14001.033 | | E(HARM)=3.535 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=21.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-12028.783 grad(E)=5.782 E(BOND)=381.659 E(ANGL)=180.462 | | E(DIHE)=700.543 E(IMPR)=54.218 E(VDW )=756.334 E(ELEC)=-14131.932 | | E(HARM)=10.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=14.275 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-12030.342 grad(E)=6.377 E(BOND)=397.904 E(ANGL)=181.384 | | E(DIHE)=700.119 E(IMPR)=55.891 E(VDW )=748.547 E(ELEC)=-14144.821 | | E(HARM)=10.930 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=13.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12138.394 grad(E)=7.601 E(BOND)=446.648 E(ANGL)=204.577 | | E(DIHE)=693.506 E(IMPR)=71.490 E(VDW )=665.011 E(ELEC)=-14259.699 | | E(HARM)=25.421 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=8.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-12155.728 grad(E)=5.591 E(BOND)=399.285 E(ANGL)=191.145 | | E(DIHE)=695.147 E(IMPR)=66.789 E(VDW )=684.747 E(ELEC)=-14229.002 | | E(HARM)=20.716 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=9.652 | | 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= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12256.484 grad(E)=4.782 E(BOND)=354.567 E(ANGL)=195.547 | | E(DIHE)=691.508 E(IMPR)=75.417 E(VDW )=647.443 E(ELEC)=-14263.540 | | E(HARM)=30.320 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=7.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12256.484 grad(E)=4.785 E(BOND)=354.590 E(ANGL)=195.558 | | E(DIHE)=691.506 E(IMPR)=75.424 E(VDW )=647.420 E(ELEC)=-14263.563 | | E(HARM)=30.327 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=7.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12349.527 grad(E)=3.397 E(BOND)=305.284 E(ANGL)=212.330 | | E(DIHE)=689.005 E(IMPR)=84.185 E(VDW )=618.422 E(ELEC)=-14312.734 | | E(HARM)=43.331 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=6.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12355.401 grad(E)=4.227 E(BOND)=305.756 E(ANGL)=222.427 | | E(DIHE)=688.312 E(IMPR)=87.370 E(VDW )=610.316 E(ELEC)=-14328.482 | | E(HARM)=48.267 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=6.218 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12414.301 grad(E)=4.952 E(BOND)=295.016 E(ANGL)=239.106 | | E(DIHE)=686.273 E(IMPR)=100.115 E(VDW )=581.004 E(ELEC)=-14391.897 | | E(HARM)=67.571 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=5.679 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12417.554 grad(E)=3.972 E(BOND)=286.361 E(ANGL)=233.706 | | E(DIHE)=686.629 E(IMPR)=97.594 E(VDW )=585.926 E(ELEC)=-14380.192 | | E(HARM)=63.633 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=5.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12486.972 grad(E)=3.036 E(BOND)=275.396 E(ANGL)=222.894 | | E(DIHE)=685.606 E(IMPR)=99.831 E(VDW )=569.501 E(ELEC)=-14423.682 | | E(HARM)=75.714 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=5.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12491.314 grad(E)=3.836 E(BOND)=284.369 E(ANGL)=222.953 | | E(DIHE)=685.301 E(IMPR)=100.878 E(VDW )=564.838 E(ELEC)=-14437.499 | | E(HARM)=80.075 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=5.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12558.318 grad(E)=3.832 E(BOND)=299.620 E(ANGL)=219.583 | | E(DIHE)=684.438 E(IMPR)=104.308 E(VDW )=553.053 E(ELEC)=-14527.719 | | E(HARM)=99.646 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=6.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12558.320 grad(E)=3.811 E(BOND)=299.307 E(ANGL)=219.514 | | E(DIHE)=684.442 E(IMPR)=104.285 E(VDW )=553.103 E(ELEC)=-14527.246 | | E(HARM)=99.532 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=6.077 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12616.628 grad(E)=3.735 E(BOND)=312.032 E(ANGL)=222.740 | | E(DIHE)=683.252 E(IMPR)=105.145 E(VDW )=548.232 E(ELEC)=-14619.428 | | E(HARM)=122.322 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=6.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12617.455 grad(E)=3.317 E(BOND)=305.943 E(ANGL)=220.796 | | E(DIHE)=683.364 E(IMPR)=104.953 E(VDW )=548.524 E(ELEC)=-14609.674 | | E(HARM)=119.670 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12664.612 grad(E)=3.196 E(BOND)=317.047 E(ANGL)=211.313 | | E(DIHE)=682.802 E(IMPR)=101.855 E(VDW )=549.581 E(ELEC)=-14671.126 | | E(HARM)=134.337 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=7.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12664.669 grad(E)=3.309 E(BOND)=318.642 E(ANGL)=211.284 | | E(DIHE)=682.786 E(IMPR)=101.767 E(VDW )=549.663 E(ELEC)=-14673.338 | | E(HARM)=134.911 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=7.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12714.290 grad(E)=3.422 E(BOND)=330.761 E(ANGL)=209.420 | | E(DIHE)=681.859 E(IMPR)=101.648 E(VDW )=549.983 E(ELEC)=-14752.656 | | E(HARM)=153.983 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=8.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12714.662 grad(E)=3.722 E(BOND)=334.936 E(ANGL)=210.084 | | E(DIHE)=681.777 E(IMPR)=101.687 E(VDW )=550.148 E(ELEC)=-14760.162 | | E(HARM)=155.939 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=8.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12771.631 grad(E)=3.032 E(BOND)=335.160 E(ANGL)=206.048 | | E(DIHE)=680.103 E(IMPR)=99.927 E(VDW )=548.330 E(ELEC)=-14833.456 | | E(HARM)=180.269 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=9.462 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12772.856 grad(E)=3.457 E(BOND)=340.686 E(ANGL)=207.362 | | E(DIHE)=679.827 E(IMPR)=99.764 E(VDW )=548.366 E(ELEC)=-14845.951 | | E(HARM)=184.777 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=9.684 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12820.978 grad(E)=3.173 E(BOND)=321.372 E(ANGL)=220.330 | | E(DIHE)=677.584 E(IMPR)=98.656 E(VDW )=548.423 E(ELEC)=-14911.765 | | E(HARM)=211.796 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=10.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12821.073 grad(E)=3.038 E(BOND)=320.647 E(ANGL)=219.378 | | E(DIHE)=677.677 E(IMPR)=98.679 E(VDW )=548.353 E(ELEC)=-14908.959 | | E(HARM)=210.567 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=10.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-12855.626 grad(E)=3.219 E(BOND)=306.761 E(ANGL)=232.927 | | E(DIHE)=676.031 E(IMPR)=99.199 E(VDW )=551.103 E(ELEC)=-14966.039 | | E(HARM)=232.317 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=10.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12855.730 grad(E)=3.052 E(BOND)=306.016 E(ANGL)=231.944 | | E(DIHE)=676.114 E(IMPR)=99.154 E(VDW )=550.916 E(ELEC)=-14963.062 | | E(HARM)=231.127 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=10.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12896.693 grad(E)=2.635 E(BOND)=291.217 E(ANGL)=234.579 | | E(DIHE)=674.293 E(IMPR)=98.801 E(VDW )=553.735 E(ELEC)=-15011.441 | | E(HARM)=249.914 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=11.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12898.098 grad(E)=3.156 E(BOND)=293.336 E(ANGL)=236.781 | | E(DIHE)=673.903 E(IMPR)=98.828 E(VDW )=554.580 E(ELEC)=-15022.234 | | E(HARM)=254.379 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=11.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12941.604 grad(E)=3.058 E(BOND)=296.321 E(ANGL)=243.907 | | E(DIHE)=671.660 E(IMPR)=98.661 E(VDW )=558.621 E(ELEC)=-15100.223 | | E(HARM)=276.862 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=11.277 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12941.624 grad(E)=3.125 E(BOND)=297.044 E(ANGL)=244.240 | | E(DIHE)=671.613 E(IMPR)=98.671 E(VDW )=558.736 E(ELEC)=-15101.914 | | E(HARM)=277.385 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=11.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12980.671 grad(E)=3.095 E(BOND)=318.108 E(ANGL)=253.154 | | E(DIHE)=670.037 E(IMPR)=97.463 E(VDW )=566.323 E(ELEC)=-15198.345 | | E(HARM)=299.503 E(CDIH)=1.364 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12980.905 grad(E)=2.865 E(BOND)=314.451 E(ANGL)=251.884 | | E(DIHE)=670.146 E(IMPR)=97.520 E(VDW )=565.689 E(ELEC)=-15191.406 | | E(HARM)=297.801 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=11.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13016.916 grad(E)=2.571 E(BOND)=323.665 E(ANGL)=250.273 | | E(DIHE)=668.752 E(IMPR)=94.990 E(VDW )=574.932 E(ELEC)=-15257.267 | | E(HARM)=314.060 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=11.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13017.204 grad(E)=2.810 E(BOND)=326.863 E(ANGL)=250.788 | | E(DIHE)=668.622 E(IMPR)=94.777 E(VDW )=575.942 E(ELEC)=-15263.759 | | E(HARM)=315.777 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=11.944 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14490 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13332.981 grad(E)=2.867 E(BOND)=326.863 E(ANGL)=250.788 | | E(DIHE)=668.622 E(IMPR)=94.777 E(VDW )=575.942 E(ELEC)=-15263.759 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=11.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13341.605 grad(E)=2.154 E(BOND)=320.575 E(ANGL)=249.529 | | E(DIHE)=668.556 E(IMPR)=94.863 E(VDW )=575.702 E(ELEC)=-15264.372 | | E(HARM)=0.006 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=11.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13351.146 grad(E)=2.055 E(BOND)=315.653 E(ANGL)=247.525 | | E(DIHE)=668.385 E(IMPR)=95.103 E(VDW )=575.100 E(ELEC)=-15265.987 | | E(HARM)=0.079 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=11.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13366.003 grad(E)=1.576 E(BOND)=306.389 E(ANGL)=241.951 | | E(DIHE)=668.124 E(IMPR)=94.961 E(VDW )=575.579 E(ELEC)=-15265.709 | | E(HARM)=0.176 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=11.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13373.995 grad(E)=2.449 E(BOND)=303.434 E(ANGL)=236.260 | | E(DIHE)=667.767 E(IMPR)=94.871 E(VDW )=576.396 E(ELEC)=-15265.316 | | E(HARM)=0.475 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=10.898 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13400.160 grad(E)=2.242 E(BOND)=294.000 E(ANGL)=228.587 | | E(DIHE)=667.328 E(IMPR)=94.934 E(VDW )=578.296 E(ELEC)=-15276.729 | | E(HARM)=1.440 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=10.230 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13400.703 grad(E)=2.577 E(BOND)=294.922 E(ANGL)=228.282 | | E(DIHE)=667.265 E(IMPR)=95.007 E(VDW )=578.668 E(ELEC)=-15278.632 | | E(HARM)=1.672 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=10.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13426.854 grad(E)=2.446 E(BOND)=302.889 E(ANGL)=231.243 | | E(DIHE)=666.393 E(IMPR)=96.259 E(VDW )=578.585 E(ELEC)=-15317.809 | | E(HARM)=3.836 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=9.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13426.865 grad(E)=2.397 E(BOND)=302.358 E(ANGL)=231.055 | | E(DIHE)=666.410 E(IMPR)=96.226 E(VDW )=578.577 E(ELEC)=-15317.022 | | E(HARM)=3.781 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=9.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13451.850 grad(E)=2.232 E(BOND)=312.859 E(ANGL)=232.607 | | E(DIHE)=665.263 E(IMPR)=97.816 E(VDW )=579.781 E(ELEC)=-15357.634 | | E(HARM)=6.492 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=9.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13452.141 grad(E)=2.483 E(BOND)=316.147 E(ANGL)=233.275 | | E(DIHE)=665.128 E(IMPR)=98.040 E(VDW )=579.979 E(ELEC)=-15362.517 | | E(HARM)=6.888 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=9.070 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13479.972 grad(E)=2.371 E(BOND)=325.299 E(ANGL)=234.767 | | E(DIHE)=663.944 E(IMPR)=100.137 E(VDW )=586.412 E(ELEC)=-15411.613 | | E(HARM)=11.286 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=8.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13480.264 grad(E)=2.618 E(BOND)=328.393 E(ANGL)=235.426 | | E(DIHE)=663.814 E(IMPR)=100.401 E(VDW )=587.209 E(ELEC)=-15417.151 | | E(HARM)=11.877 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=8.581 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13508.608 grad(E)=2.425 E(BOND)=331.598 E(ANGL)=244.387 | | E(DIHE)=662.211 E(IMPR)=102.961 E(VDW )=597.407 E(ELEC)=-15475.546 | | E(HARM)=18.810 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=8.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13508.609 grad(E)=2.441 E(BOND)=331.758 E(ANGL)=244.481 | | E(DIHE)=662.200 E(IMPR)=102.979 E(VDW )=597.481 E(ELEC)=-15475.938 | | E(HARM)=18.864 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=8.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13536.263 grad(E)=2.298 E(BOND)=325.469 E(ANGL)=247.690 | | E(DIHE)=660.852 E(IMPR)=104.598 E(VDW )=606.528 E(ELEC)=-15516.987 | | E(HARM)=26.564 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=7.675 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13536.706 grad(E)=2.605 E(BOND)=327.174 E(ANGL)=248.754 | | E(DIHE)=660.665 E(IMPR)=104.856 E(VDW )=607.943 E(ELEC)=-15522.915 | | E(HARM)=27.820 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=7.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13566.765 grad(E)=2.583 E(BOND)=322.549 E(ANGL)=252.932 | | E(DIHE)=659.439 E(IMPR)=106.317 E(VDW )=616.268 E(ELEC)=-15572.118 | | E(HARM)=38.660 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=7.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13566.906 grad(E)=2.764 E(BOND)=323.721 E(ANGL)=253.590 | | E(DIHE)=659.354 E(IMPR)=106.444 E(VDW )=616.939 E(ELEC)=-15575.736 | | E(HARM)=39.550 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=7.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13603.476 grad(E)=2.417 E(BOND)=319.723 E(ANGL)=257.626 | | E(DIHE)=658.029 E(IMPR)=107.052 E(VDW )=624.554 E(ELEC)=-15633.221 | | E(HARM)=53.582 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=7.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13605.184 grad(E)=2.966 E(BOND)=324.341 E(ANGL)=260.236 | | E(DIHE)=657.698 E(IMPR)=107.326 E(VDW )=626.852 E(ELEC)=-15648.751 | | E(HARM)=57.839 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=7.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13639.125 grad(E)=3.044 E(BOND)=319.484 E(ANGL)=260.985 | | E(DIHE)=656.345 E(IMPR)=106.962 E(VDW )=640.522 E(ELEC)=-15713.103 | | E(HARM)=80.159 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=7.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13639.573 grad(E)=2.723 E(BOND)=317.121 E(ANGL)=260.281 | | E(DIHE)=656.473 E(IMPR)=106.964 E(VDW )=638.990 E(ELEC)=-15706.463 | | E(HARM)=77.654 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=7.372 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13671.961 grad(E)=2.328 E(BOND)=312.868 E(ANGL)=255.742 | | E(DIHE)=655.763 E(IMPR)=105.465 E(VDW )=652.054 E(ELEC)=-15759.291 | | E(HARM)=95.880 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=7.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13672.421 grad(E)=2.609 E(BOND)=315.185 E(ANGL)=255.691 | | E(DIHE)=655.674 E(IMPR)=105.299 E(VDW )=653.949 E(ELEC)=-15766.430 | | E(HARM)=98.527 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=7.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13700.104 grad(E)=2.738 E(BOND)=327.739 E(ANGL)=254.198 | | E(DIHE)=654.498 E(IMPR)=102.398 E(VDW )=667.038 E(ELEC)=-15836.057 | | E(HARM)=119.485 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=8.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13700.293 grad(E)=2.523 E(BOND)=325.069 E(ANGL)=253.930 | | E(DIHE)=654.585 E(IMPR)=102.598 E(VDW )=665.971 E(ELEC)=-15830.725 | | E(HARM)=117.786 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=8.076 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13728.930 grad(E)=2.335 E(BOND)=334.274 E(ANGL)=246.347 | | E(DIHE)=653.529 E(IMPR)=99.952 E(VDW )=674.524 E(ELEC)=-15884.193 | | E(HARM)=136.519 E(CDIH)=1.966 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-13729.215 grad(E)=2.577 E(BOND)=337.314 E(ANGL)=246.054 | | E(DIHE)=653.418 E(IMPR)=99.689 E(VDW )=675.548 E(ELEC)=-15890.113 | | E(HARM)=138.713 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=8.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13754.103 grad(E)=2.457 E(BOND)=349.462 E(ANGL)=241.634 | | E(DIHE)=652.836 E(IMPR)=96.094 E(VDW )=684.616 E(ELEC)=-15949.790 | | E(HARM)=160.736 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=8.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13754.590 grad(E)=2.133 E(BOND)=345.482 E(ANGL)=241.477 | | E(DIHE)=652.896 E(IMPR)=96.483 E(VDW )=683.426 E(ELEC)=-15942.490 | | E(HARM)=157.908 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=8.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13774.297 grad(E)=1.949 E(BOND)=339.677 E(ANGL)=243.627 | | E(DIHE)=652.074 E(IMPR)=95.254 E(VDW )=688.556 E(ELEC)=-15974.875 | | E(HARM)=171.133 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=8.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13774.652 grad(E)=2.220 E(BOND)=340.782 E(ANGL)=244.405 | | E(DIHE)=651.953 E(IMPR)=95.101 E(VDW )=689.393 E(ELEC)=-15979.847 | | E(HARM)=173.248 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=8.847 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13795.181 grad(E)=2.088 E(BOND)=323.766 E(ANGL)=242.493 | | E(DIHE)=650.522 E(IMPR)=94.530 E(VDW )=695.957 E(ELEC)=-16001.607 | | E(HARM)=188.715 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=9.165 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13795.189 grad(E)=2.129 E(BOND)=323.716 E(ANGL)=242.528 | | E(DIHE)=650.494 E(IMPR)=94.525 E(VDW )=696.099 E(ELEC)=-16002.048 | | E(HARM)=189.042 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=9.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13813.504 grad(E)=2.082 E(BOND)=312.423 E(ANGL)=241.693 | | E(DIHE)=649.361 E(IMPR)=95.728 E(VDW )=701.893 E(ELEC)=-16028.839 | | E(HARM)=203.457 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=9.343 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13813.521 grad(E)=2.021 E(BOND)=312.338 E(ANGL)=241.629 | | E(DIHE)=649.393 E(IMPR)=95.687 E(VDW )=701.711 E(ELEC)=-16028.060 | | E(HARM)=203.021 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=9.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13833.109 grad(E)=1.907 E(BOND)=315.205 E(ANGL)=248.255 | | E(DIHE)=648.138 E(IMPR)=97.106 E(VDW )=702.441 E(ELEC)=-16070.643 | | E(HARM)=215.407 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=9.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13833.816 grad(E)=2.294 E(BOND)=318.599 E(ANGL)=250.450 | | E(DIHE)=647.863 E(IMPR)=97.471 E(VDW )=702.732 E(ELEC)=-16080.436 | | E(HARM)=218.395 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=9.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13855.279 grad(E)=1.922 E(BOND)=326.523 E(ANGL)=255.583 | | E(DIHE)=646.414 E(IMPR)=100.280 E(VDW )=701.007 E(ELEC)=-16130.442 | | E(HARM)=233.781 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=9.130 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62483 -21.58837 11.16110 velocity [A/ps] : 0.00850 -0.01534 -0.00900 ang. mom. [amu A/ps] : 46032.34205 -25146.18077 91573.16413 kin. ener. [Kcal/mol] : 0.11217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62483 -21.58837 11.16110 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)=-12689.847 E(kin)=1399.213 temperature=97.186 | | Etotal =-14089.061 grad(E)=2.011 E(BOND)=326.523 E(ANGL)=255.583 | | E(DIHE)=646.414 E(IMPR)=100.280 E(VDW )=701.007 E(ELEC)=-16130.442 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=9.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11306.916 E(kin)=1255.350 temperature=87.194 | | Etotal =-12562.266 grad(E)=16.584 E(BOND)=790.813 E(ANGL)=583.193 | | E(DIHE)=649.994 E(IMPR)=121.577 E(VDW )=652.553 E(ELEC)=-15867.864 | | E(HARM)=493.140 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=11.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11833.335 E(kin)=1216.948 temperature=84.527 | | Etotal =-13050.283 grad(E)=13.574 E(BOND)=612.787 E(ANGL)=487.634 | | E(DIHE)=646.381 E(IMPR)=112.751 E(VDW )=714.180 E(ELEC)=-16003.098 | | E(HARM)=364.891 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=11.623 | | 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)=432.310 E(kin)=144.244 temperature=10.019 | | Etotal =353.863 grad(E)=2.371 E(BOND)=78.333 E(ANGL)=71.734 | | E(DIHE)=1.625 E(IMPR)=5.982 E(VDW )=36.253 E(ELEC)=107.096 | | E(HARM)=167.731 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=0.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11465.586 E(kin)=1449.516 temperature=100.680 | | Etotal =-12915.102 grad(E)=15.741 E(BOND)=621.980 E(ANGL)=586.277 | | E(DIHE)=640.228 E(IMPR)=125.995 E(VDW )=770.478 E(ELEC)=-16126.615 | | E(HARM)=453.199 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=10.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11355.872 E(kin)=1472.910 temperature=102.305 | | Etotal =-12828.782 grad(E)=14.915 E(BOND)=653.391 E(ANGL)=550.313 | | E(DIHE)=644.559 E(IMPR)=128.643 E(VDW )=709.307 E(ELEC)=-16022.719 | | E(HARM)=492.421 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=11.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.879 E(kin)=102.529 temperature=7.121 | | Etotal =117.116 grad(E)=1.573 E(BOND)=71.521 E(ANGL)=52.591 | | E(DIHE)=3.025 E(IMPR)=4.471 E(VDW )=39.431 E(ELEC)=91.000 | | E(HARM)=22.573 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=1.029 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11594.604 E(kin)=1344.929 temperature=93.416 | | Etotal =-12939.532 grad(E)=14.244 E(BOND)=633.089 E(ANGL)=518.973 | | E(DIHE)=645.470 E(IMPR)=120.697 E(VDW )=711.743 E(ELEC)=-16012.908 | | E(HARM)=428.656 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=11.782 | | 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 100 steps ----------------------- | E(kin)+E(total)=389.872 E(kin)=178.993 temperature=12.432 | | Etotal =285.890 grad(E)=2.121 E(BOND)=77.703 E(ANGL)=70.271 | | E(DIHE)=2.594 E(IMPR)=9.541 E(VDW )=37.954 E(ELEC)=99.857 | | E(HARM)=135.601 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.018 | | 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 465136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11479.758 E(kin)=1503.040 temperature=104.398 | | Etotal =-12982.798 grad(E)=13.572 E(BOND)=614.870 E(ANGL)=488.369 | | E(DIHE)=643.175 E(IMPR)=123.135 E(VDW )=694.294 E(ELEC)=-15995.057 | | E(HARM)=431.138 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=14.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11482.884 E(kin)=1443.723 temperature=100.278 | | Etotal =-12926.607 grad(E)=14.481 E(BOND)=640.716 E(ANGL)=527.754 | | E(DIHE)=641.446 E(IMPR)=122.452 E(VDW )=735.920 E(ELEC)=-16033.707 | | E(HARM)=424.391 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=10.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.092 E(kin)=84.701 temperature=5.883 | | Etotal =81.542 grad(E)=1.322 E(BOND)=60.607 E(ANGL)=36.741 | | E(DIHE)=2.120 E(IMPR)=1.853 E(VDW )=24.925 E(ELEC)=35.698 | | E(HARM)=9.704 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=1.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11557.364 E(kin)=1377.860 temperature=95.703 | | Etotal =-12935.224 grad(E)=14.323 E(BOND)=635.632 E(ANGL)=521.900 | | E(DIHE)=644.129 E(IMPR)=121.282 E(VDW )=719.802 E(ELEC)=-16019.841 | | E(HARM)=427.235 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=11.491 | | 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 150 steps ----------------------- | E(kin)+E(total)=322.759 E(kin)=160.995 temperature=11.182 | | Etotal =238.206 grad(E)=1.896 E(BOND)=72.543 E(ANGL)=61.311 | | E(DIHE)=3.095 E(IMPR)=7.907 E(VDW )=36.018 E(ELEC)=84.667 | | E(HARM)=110.878 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=1.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11542.441 E(kin)=1369.876 temperature=95.149 | | Etotal =-12912.317 grad(E)=15.023 E(BOND)=663.192 E(ANGL)=523.516 | | E(DIHE)=650.804 E(IMPR)=113.658 E(VDW )=741.774 E(ELEC)=-16046.912 | | E(HARM)=426.691 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=11.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11513.448 E(kin)=1448.932 temperature=100.640 | | Etotal =-12962.379 grad(E)=14.450 E(BOND)=627.129 E(ANGL)=510.179 | | E(DIHE)=647.836 E(IMPR)=120.665 E(VDW )=712.306 E(ELEC)=-16022.977 | | E(HARM)=427.109 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=12.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.421 E(kin)=62.277 temperature=4.326 | | Etotal =59.788 grad(E)=0.823 E(BOND)=54.957 E(ANGL)=28.487 | | E(DIHE)=3.335 E(IMPR)=3.938 E(VDW )=19.525 E(ELEC)=25.255 | | E(HARM)=4.658 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=0.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11546.385 E(kin)=1395.628 temperature=96.937 | | Etotal =-12942.013 grad(E)=14.355 E(BOND)=633.506 E(ANGL)=518.970 | | E(DIHE)=645.056 E(IMPR)=121.128 E(VDW )=717.928 E(ELEC)=-16020.625 | | E(HARM)=427.203 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=11.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=280.284 E(kin)=146.138 temperature=10.150 | | Etotal =208.779 grad(E)=1.693 E(BOND)=68.670 E(ANGL)=55.208 | | E(DIHE)=3.542 E(IMPR)=7.130 E(VDW )=32.845 E(ELEC)=74.416 | | E(HARM)=96.051 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=1.340 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62840 -21.58855 11.16552 velocity [A/ps] : -0.04000 0.01039 -0.03461 ang. mom. [amu A/ps] : -3215.60003 -33597.64461 -93142.52870 kin. ener. [Kcal/mol] : 0.83845 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62840 -21.58855 11.16552 velocity [A/ps] : 0.03681 0.00276 0.02180 ang. mom. [amu A/ps] : 134565.87760 101833.49591 -93266.71710 kin. ener. [Kcal/mol] : 0.53039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62840 -21.58855 11.16552 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)=-10470.660 E(kin)=2868.349 temperature=199.230 | | Etotal =-13339.008 grad(E)=14.784 E(BOND)=663.192 E(ANGL)=523.516 | | E(DIHE)=650.804 E(IMPR)=113.658 E(VDW )=741.774 E(ELEC)=-16046.912 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=11.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8588.355 E(kin)=2692.023 temperature=186.982 | | Etotal =-11280.379 grad(E)=23.835 E(BOND)=1253.566 E(ANGL)=887.671 | | E(DIHE)=650.262 E(IMPR)=132.671 E(VDW )=646.355 E(ELEC)=-15714.979 | | E(HARM)=838.458 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=20.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9325.777 E(kin)=2571.923 temperature=178.641 | | Etotal =-11897.700 grad(E)=21.461 E(BOND)=1045.027 E(ANGL)=791.854 | | E(DIHE)=647.788 E(IMPR)=122.015 E(VDW )=746.301 E(ELEC)=-15922.335 | | E(HARM)=647.187 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=19.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=604.452 E(kin)=174.687 temperature=12.133 | | Etotal =502.489 grad(E)=1.821 E(BOND)=100.041 E(ANGL)=87.162 | | E(DIHE)=1.367 E(IMPR)=5.405 E(VDW )=58.092 E(ELEC)=128.343 | | E(HARM)=282.923 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=2.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8612.674 E(kin)=2913.660 temperature=202.377 | | Etotal =-11526.334 grad(E)=23.752 E(BOND)=1132.452 E(ANGL)=922.955 | | E(DIHE)=652.624 E(IMPR)=132.020 E(VDW )=822.888 E(ELEC)=-15937.218 | | E(HARM)=731.210 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=10.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8550.607 E(kin)=2890.263 temperature=200.752 | | Etotal =-11440.870 grad(E)=23.082 E(BOND)=1142.156 E(ANGL)=873.570 | | E(DIHE)=650.785 E(IMPR)=131.358 E(VDW )=726.916 E(ELEC)=-15775.109 | | E(HARM)=788.328 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=15.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.682 E(kin)=91.322 temperature=6.343 | | Etotal =94.744 grad(E)=0.941 E(BOND)=68.479 E(ANGL)=53.289 | | E(DIHE)=2.999 E(IMPR)=1.607 E(VDW )=59.654 E(ELEC)=87.367 | | E(HARM)=25.143 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=2.620 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8938.192 E(kin)=2731.093 temperature=189.696 | | Etotal =-11669.285 grad(E)=22.271 E(BOND)=1093.591 E(ANGL)=832.712 | | E(DIHE)=649.286 E(IMPR)=126.687 E(VDW )=736.608 E(ELEC)=-15848.722 | | E(HARM)=717.757 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=17.778 | | 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 100 steps ----------------------- | E(kin)+E(total)=577.220 E(kin)=211.572 temperature=14.695 | | Etotal =427.679 grad(E)=1.661 E(BOND)=98.525 E(ANGL)=82.993 | | E(DIHE)=2.771 E(IMPR)=6.142 E(VDW )=59.671 E(ELEC)=132.179 | | E(HARM)=212.882 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=3.419 | | 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 466301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8598.225 E(kin)=2876.125 temperature=199.770 | | Etotal =-11474.350 grad(E)=22.826 E(BOND)=1139.232 E(ANGL)=875.160 | | E(DIHE)=658.769 E(IMPR)=136.360 E(VDW )=705.031 E(ELEC)=-15812.273 | | E(HARM)=800.667 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=15.471 | | 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)=-8626.235 E(kin)=2874.874 temperature=199.683 | | Etotal =-11501.109 grad(E)=22.920 E(BOND)=1134.011 E(ANGL)=882.357 | | E(DIHE)=653.120 E(IMPR)=133.559 E(VDW )=773.324 E(ELEC)=-15862.888 | | E(HARM)=763.668 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=15.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.654 E(kin)=73.632 temperature=5.114 | | Etotal =73.317 grad(E)=0.813 E(BOND)=52.520 E(ANGL)=38.449 | | E(DIHE)=3.463 E(IMPR)=4.693 E(VDW )=34.724 E(ELEC)=29.700 | | E(HARM)=27.073 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=2.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8834.206 E(kin)=2779.020 temperature=193.025 | | Etotal =-11613.226 grad(E)=22.488 E(BOND)=1107.065 E(ANGL)=849.261 | | E(DIHE)=650.564 E(IMPR)=128.977 E(VDW )=748.847 E(ELEC)=-15853.444 | | E(HARM)=733.061 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=16.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=493.763 E(kin)=190.376 temperature=13.223 | | Etotal =360.578 grad(E)=1.467 E(BOND)=88.057 E(ANGL)=75.049 | | E(DIHE)=3.519 E(IMPR)=6.556 E(VDW )=55.455 E(ELEC)=109.482 | | E(HARM)=175.856 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=3.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8730.362 E(kin)=2963.972 temperature=205.871 | | Etotal =-11694.334 grad(E)=21.892 E(BOND)=1086.990 E(ANGL)=782.358 | | E(DIHE)=651.684 E(IMPR)=116.318 E(VDW )=735.570 E(ELEC)=-15817.206 | | E(HARM)=727.506 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=16.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8655.057 E(kin)=2903.877 temperature=201.697 | | Etotal =-11558.934 grad(E)=22.844 E(BOND)=1124.938 E(ANGL)=862.405 | | E(DIHE)=653.757 E(IMPR)=128.033 E(VDW )=719.793 E(ELEC)=-15831.068 | | E(HARM)=760.356 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=17.422 | | 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)=36.123 E(kin)=55.007 temperature=3.821 | | Etotal =66.287 grad(E)=0.540 E(BOND)=52.291 E(ANGL)=34.556 | | E(DIHE)=2.210 E(IMPR)=4.175 E(VDW )=23.244 E(ELEC)=37.271 | | E(HARM)=21.917 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=3.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8789.419 E(kin)=2810.234 temperature=195.193 | | Etotal =-11599.653 grad(E)=22.577 E(BOND)=1111.533 E(ANGL)=852.547 | | E(DIHE)=651.362 E(IMPR)=128.741 E(VDW )=741.583 E(ELEC)=-15847.850 | | E(HARM)=739.885 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=17.034 | | 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 200 steps ----------------------- | E(kin)+E(total)=434.966 E(kin)=175.675 temperature=12.202 | | Etotal =314.902 grad(E)=1.308 E(BOND)=80.988 E(ANGL)=67.492 | | E(DIHE)=3.524 E(IMPR)=6.063 E(VDW )=50.988 E(ELEC)=97.112 | | E(HARM)=153.146 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=3.438 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62392 -21.58372 11.16273 velocity [A/ps] : 0.00195 -0.00778 -0.00105 ang. mom. [amu A/ps] : 145949.45265 -17788.21909 75366.01392 kin. ener. [Kcal/mol] : 0.01887 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62392 -21.58372 11.16273 velocity [A/ps] : -0.02246 0.01701 -0.01575 ang. mom. [amu A/ps] : 129439.40346 -69302.67732 23227.15832 kin. ener. [Kcal/mol] : 0.30064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62392 -21.58372 11.16273 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)=-8024.121 E(kin)=4397.719 temperature=305.457 | | Etotal =-12421.841 grad(E)=21.468 E(BOND)=1086.990 E(ANGL)=782.358 | | E(DIHE)=651.684 E(IMPR)=116.318 E(VDW )=735.570 E(ELEC)=-15817.206 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=16.193 | | 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 465449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5584.280 E(kin)=4151.521 temperature=288.356 | | Etotal =-9735.801 grad(E)=30.118 E(BOND)=1777.806 E(ANGL)=1260.331 | | E(DIHE)=668.631 E(IMPR)=157.597 E(VDW )=633.752 E(ELEC)=-15437.598 | | E(HARM)=1181.038 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=18.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6601.993 E(kin)=3919.578 temperature=272.246 | | Etotal =-10521.571 grad(E)=27.650 E(BOND)=1505.066 E(ANGL)=1124.172 | | E(DIHE)=655.334 E(IMPR)=136.997 E(VDW )=726.222 E(ELEC)=-15622.066 | | E(HARM)=925.711 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=21.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=807.271 E(kin)=209.845 temperature=14.575 | | Etotal =704.468 grad(E)=1.845 E(BOND)=128.146 E(ANGL)=113.612 | | E(DIHE)=5.052 E(IMPR)=13.154 E(VDW )=78.230 E(ELEC)=179.149 | | E(HARM)=404.238 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=3.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5659.354 E(kin)=4300.102 temperature=298.676 | | Etotal =-9959.456 grad(E)=30.279 E(BOND)=1649.418 E(ANGL)=1301.957 | | E(DIHE)=656.796 E(IMPR)=147.017 E(VDW )=847.646 E(ELEC)=-15674.258 | | E(HARM)=1082.907 E(CDIH)=10.331 E(NCS )=0.000 E(NOE )=18.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5613.474 E(kin)=4336.049 temperature=301.173 | | Etotal =-9949.523 grad(E)=29.408 E(BOND)=1643.167 E(ANGL)=1225.999 | | E(DIHE)=663.479 E(IMPR)=152.707 E(VDW )=713.608 E(ELEC)=-15471.739 | | E(HARM)=1096.173 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=20.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.295 E(kin)=93.157 temperature=6.470 | | Etotal =96.965 grad(E)=0.961 E(BOND)=65.514 E(ANGL)=64.914 | | E(DIHE)=3.228 E(IMPR)=3.179 E(VDW )=51.428 E(ELEC)=81.612 | | E(HARM)=19.002 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=3.581 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6107.734 E(kin)=4127.814 temperature=286.709 | | Etotal =-10235.547 grad(E)=28.529 E(BOND)=1574.117 E(ANGL)=1175.085 | | E(DIHE)=659.407 E(IMPR)=144.852 E(VDW )=719.915 E(ELEC)=-15546.902 | | E(HARM)=1010.942 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=20.690 | | 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 100 steps ----------------------- | E(kin)+E(total)=755.397 E(kin)=264.043 temperature=18.340 | | Etotal =578.488 grad(E)=1.713 E(BOND)=122.983 E(ANGL)=105.608 | | E(DIHE)=5.879 E(IMPR)=12.381 E(VDW )=66.500 E(ELEC)=158.199 | | E(HARM)=298.578 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5720.745 E(kin)=4301.120 temperature=298.747 | | Etotal =-10021.865 grad(E)=28.923 E(BOND)=1585.264 E(ANGL)=1242.754 | | E(DIHE)=643.353 E(IMPR)=142.748 E(VDW )=718.509 E(ELEC)=-15453.139 | | E(HARM)=1078.028 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=15.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5719.418 E(kin)=4327.867 temperature=300.605 | | Etotal =-10047.285 grad(E)=29.194 E(BOND)=1627.912 E(ANGL)=1220.212 | | E(DIHE)=649.492 E(IMPR)=141.327 E(VDW )=773.232 E(ELEC)=-15543.578 | | E(HARM)=1061.901 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=15.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.720 E(kin)=77.334 temperature=5.371 | | Etotal =77.339 grad(E)=0.738 E(BOND)=58.465 E(ANGL)=45.816 | | E(DIHE)=3.499 E(IMPR)=2.303 E(VDW )=58.059 E(ELEC)=60.707 | | E(HARM)=9.932 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=2.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5978.295 E(kin)=4194.498 temperature=291.341 | | Etotal =-10172.793 grad(E)=28.751 E(BOND)=1592.048 E(ANGL)=1190.128 | | E(DIHE)=656.102 E(IMPR)=143.677 E(VDW )=737.687 E(ELEC)=-15545.794 | | E(HARM)=1027.929 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=19.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=643.584 E(kin)=239.513 temperature=16.636 | | Etotal =482.668 grad(E)=1.496 E(BOND)=108.929 E(ANGL)=92.669 | | E(DIHE)=6.998 E(IMPR)=10.330 E(VDW )=68.582 E(ELEC)=133.849 | | E(HARM)=245.036 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=4.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5781.161 E(kin)=4420.249 temperature=307.021 | | Etotal =-10201.410 grad(E)=28.504 E(BOND)=1596.762 E(ANGL)=1187.909 | | E(DIHE)=648.000 E(IMPR)=142.220 E(VDW )=772.530 E(ELEC)=-15616.634 | | E(HARM)=1045.293 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5707.726 E(kin)=4332.725 temperature=300.942 | | Etotal =-10040.451 grad(E)=29.199 E(BOND)=1626.760 E(ANGL)=1216.886 | | E(DIHE)=650.924 E(IMPR)=145.807 E(VDW )=712.860 E(ELEC)=-15507.654 | | E(HARM)=1084.299 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=22.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.105 E(kin)=52.469 temperature=3.644 | | Etotal =64.237 grad(E)=0.414 E(BOND)=58.804 E(ANGL)=28.734 | | E(DIHE)=3.645 E(IMPR)=5.887 E(VDW )=27.180 E(ELEC)=55.495 | | E(HARM)=20.601 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=3.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5910.653 E(kin)=4229.055 temperature=293.742 | | Etotal =-10139.708 grad(E)=28.863 E(BOND)=1600.726 E(ANGL)=1196.817 | | E(DIHE)=654.807 E(IMPR)=144.209 E(VDW )=731.480 E(ELEC)=-15536.259 | | E(HARM)=1042.021 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=19.980 | | 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 200 steps ----------------------- | E(kin)+E(total)=569.648 E(kin)=217.475 temperature=15.105 | | Etotal =423.134 grad(E)=1.326 E(BOND)=99.948 E(ANGL)=82.349 | | E(DIHE)=6.714 E(IMPR)=9.463 E(VDW )=61.870 E(ELEC)=120.330 | | E(HARM)=213.855 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=4.376 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62352 -21.58225 11.16384 velocity [A/ps] : 0.00438 -0.02787 -0.01576 ang. mom. [amu A/ps] : 128998.96667-118230.48902-198126.39998 kin. ener. [Kcal/mol] : 0.30137 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62352 -21.58225 11.16384 velocity [A/ps] : 0.01747 0.01652 0.03631 ang. mom. [amu A/ps] :-205541.57234-133180.24653 118426.56775 kin. ener. [Kcal/mol] : 0.54730 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62352 -21.58225 11.16384 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)=-5516.236 E(kin)=5730.467 temperature=398.027 | | Etotal =-11246.702 grad(E)=27.986 E(BOND)=1596.762 E(ANGL)=1187.909 | | E(DIHE)=648.000 E(IMPR)=142.220 E(VDW )=772.530 E(ELEC)=-15616.634 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2697.424 E(kin)=5637.225 temperature=391.550 | | Etotal =-8334.649 grad(E)=34.229 E(BOND)=2141.104 E(ANGL)=1619.670 | | E(DIHE)=641.372 E(IMPR)=171.471 E(VDW )=606.292 E(ELEC)=-15086.932 | | E(HARM)=1549.105 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=19.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3917.672 E(kin)=5295.815 temperature=367.836 | | Etotal =-9213.487 grad(E)=32.501 E(BOND)=1937.490 E(ANGL)=1477.831 | | E(DIHE)=645.889 E(IMPR)=149.807 E(VDW )=748.262 E(ELEC)=-15380.163 | | E(HARM)=1176.769 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=23.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=921.218 E(kin)=206.934 temperature=14.373 | | Etotal =819.545 grad(E)=1.536 E(BOND)=135.764 E(ANGL)=118.683 | | E(DIHE)=1.997 E(IMPR)=9.020 E(VDW )=98.322 E(ELEC)=190.918 | | E(HARM)=513.132 E(CDIH)=2.618 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 466591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2815.589 E(kin)=5713.230 temperature=396.829 | | Etotal =-8528.819 grad(E)=34.616 E(BOND)=2133.006 E(ANGL)=1671.008 | | E(DIHE)=641.151 E(IMPR)=162.092 E(VDW )=815.409 E(ELEC)=-15408.793 | | E(HARM)=1430.239 E(CDIH)=7.906 E(NCS )=0.000 E(NOE )=19.164 | | 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)=-2740.395 E(kin)=5782.714 temperature=401.656 | | Etotal =-8523.109 grad(E)=34.246 E(BOND)=2109.680 E(ANGL)=1597.169 | | E(DIHE)=645.002 E(IMPR)=166.335 E(VDW )=716.021 E(ELEC)=-15232.313 | | E(HARM)=1444.901 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=23.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.352 E(kin)=70.613 temperature=4.905 | | Etotal =84.045 grad(E)=0.565 E(BOND)=49.510 E(ANGL)=52.920 | | E(DIHE)=2.415 E(IMPR)=3.680 E(VDW )=65.871 E(ELEC)=84.959 | | E(HARM)=30.101 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=4.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3329.034 E(kin)=5539.265 temperature=384.746 | | Etotal =-8868.298 grad(E)=33.374 E(BOND)=2023.585 E(ANGL)=1537.500 | | E(DIHE)=645.446 E(IMPR)=158.071 E(VDW )=732.142 E(ELEC)=-15306.238 | | E(HARM)=1310.835 E(CDIH)=7.273 E(NCS )=0.000 E(NOE )=23.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=878.600 E(kin)=288.395 temperature=20.031 | | Etotal =677.137 grad(E)=1.449 E(BOND)=133.618 E(ANGL)=109.560 | | E(DIHE)=2.260 E(IMPR)=10.758 E(VDW )=85.223 E(ELEC)=165.224 | | E(HARM)=387.400 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=5.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2772.447 E(kin)=5690.651 temperature=395.261 | | Etotal =-8463.098 grad(E)=34.638 E(BOND)=2098.076 E(ANGL)=1646.522 | | E(DIHE)=650.880 E(IMPR)=164.639 E(VDW )=669.433 E(ELEC)=-15142.685 | | E(HARM)=1422.796 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=19.029 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2808.039 E(kin)=5750.316 temperature=399.405 | | Etotal =-8558.355 grad(E)=34.154 E(BOND)=2093.053 E(ANGL)=1585.611 | | E(DIHE)=646.068 E(IMPR)=163.802 E(VDW )=755.835 E(ELEC)=-15224.931 | | E(HARM)=1391.011 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=22.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.782 E(kin)=64.963 temperature=4.512 | | Etotal =69.789 grad(E)=0.525 E(BOND)=39.238 E(ANGL)=56.748 | | E(DIHE)=3.454 E(IMPR)=6.787 E(VDW )=48.285 E(ELEC)=95.518 | | E(HARM)=20.423 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3155.369 E(kin)=5609.615 temperature=389.632 | | Etotal =-8764.984 grad(E)=33.634 E(BOND)=2046.741 E(ANGL)=1553.537 | | E(DIHE)=645.653 E(IMPR)=159.982 E(VDW )=740.040 E(ELEC)=-15279.136 | | E(HARM)=1337.560 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=22.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=758.386 E(kin)=258.366 temperature=17.946 | | Etotal =573.278 grad(E)=1.276 E(BOND)=116.139 E(ANGL)=97.929 | | E(DIHE)=2.733 E(IMPR)=9.991 E(VDW )=75.788 E(ELEC)=150.697 | | E(HARM)=318.779 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=4.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2850.736 E(kin)=5934.228 temperature=412.179 | | Etotal =-8784.964 grad(E)=33.030 E(BOND)=2056.028 E(ANGL)=1483.117 | | E(DIHE)=650.886 E(IMPR)=159.721 E(VDW )=768.376 E(ELEC)=-15247.695 | | E(HARM)=1310.222 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=29.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2764.174 E(kin)=5776.426 temperature=401.219 | | Etotal =-8540.600 grad(E)=34.185 E(BOND)=2097.730 E(ANGL)=1596.802 | | E(DIHE)=658.037 E(IMPR)=160.420 E(VDW )=715.164 E(ELEC)=-15221.902 | | E(HARM)=1420.251 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=24.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.578 E(kin)=80.931 temperature=5.621 | | Etotal =95.911 grad(E)=0.721 E(BOND)=52.273 E(ANGL)=50.828 | | E(DIHE)=5.896 E(IMPR)=4.925 E(VDW )=33.233 E(ELEC)=63.839 | | E(HARM)=43.969 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=3.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3057.570 E(kin)=5651.318 temperature=392.529 | | Etotal =-8708.888 grad(E)=33.772 E(BOND)=2059.488 E(ANGL)=1564.353 | | E(DIHE)=648.749 E(IMPR)=160.091 E(VDW )=733.821 E(ELEC)=-15264.827 | | E(HARM)=1358.233 E(CDIH)=7.847 E(NCS )=0.000 E(NOE )=23.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=678.494 E(kin)=238.578 temperature=16.571 | | Etotal =508.159 grad(E)=1.186 E(BOND)=106.239 E(ANGL)=90.495 | | E(DIHE)=6.561 E(IMPR)=8.998 E(VDW )=68.557 E(ELEC)=136.620 | | E(HARM)=279.250 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=4.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.61954 -21.57956 11.16127 velocity [A/ps] : 0.03290 0.00300 -0.00969 ang. mom. [amu A/ps] :-154771.52900 225408.81973 307028.02678 kin. ener. [Kcal/mol] : 0.34200 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.61954 -21.57956 11.16127 velocity [A/ps] : -0.02901 -0.00682 0.01932 ang. mom. [amu A/ps] : -39549.94836-182866.35490 71880.16257 kin. ener. [Kcal/mol] : 0.36413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.61954 -21.57956 11.16127 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)=-2979.739 E(kin)=7115.448 temperature=494.224 | | Etotal =-10095.186 grad(E)=32.535 E(BOND)=2056.028 E(ANGL)=1483.117 | | E(DIHE)=650.886 E(IMPR)=159.721 E(VDW )=768.376 E(ELEC)=-15247.695 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=29.298 | | 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 466426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=288.252 E(kin)=7029.395 temperature=488.247 | | Etotal =-6741.144 grad(E)=38.437 E(BOND)=2723.041 E(ANGL)=1871.682 | | E(DIHE)=649.528 E(IMPR)=191.533 E(VDW )=546.403 E(ELEC)=-14688.776 | | E(HARM)=1930.610 E(CDIH)=9.351 E(NCS )=0.000 E(NOE )=25.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1162.468 E(kin)=6660.808 temperature=462.646 | | Etotal =-7823.276 grad(E)=36.698 E(BOND)=2455.230 E(ANGL)=1744.575 | | E(DIHE)=651.711 E(IMPR)=171.585 E(VDW )=727.894 E(ELEC)=-15040.324 | | E(HARM)=1429.542 E(CDIH)=8.599 E(NCS )=0.000 E(NOE )=27.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1097.035 E(kin)=233.060 temperature=16.188 | | Etotal =1002.608 grad(E)=1.609 E(BOND)=174.222 E(ANGL)=128.171 | | E(DIHE)=4.563 E(IMPR)=13.326 E(VDW )=119.722 E(ELEC)=217.150 | | E(HARM)=647.465 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=451.091 E(kin)=7149.272 temperature=496.574 | | Etotal =-6698.181 grad(E)=39.353 E(BOND)=2769.474 E(ANGL)=1965.528 | | E(DIHE)=635.035 E(IMPR)=179.461 E(VDW )=739.589 E(ELEC)=-14754.631 | | E(HARM)=1740.154 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=19.417 | | 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)=392.607 E(kin)=7176.845 temperature=498.489 | | Etotal =-6784.237 grad(E)=38.848 E(BOND)=2683.294 E(ANGL)=1907.670 | | E(DIHE)=641.117 E(IMPR)=184.512 E(VDW )=650.310 E(ELEC)=-14637.817 | | E(HARM)=1751.662 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=25.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.738 E(kin)=75.690 temperature=5.257 | | Etotal =73.585 grad(E)=0.377 E(BOND)=74.275 E(ANGL)=53.964 | | E(DIHE)=3.124 E(IMPR)=11.304 E(VDW )=55.196 E(ELEC)=53.913 | | E(HARM)=67.321 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=5.035 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-384.930 E(kin)=6918.826 temperature=480.568 | | Etotal =-7303.756 grad(E)=37.773 E(BOND)=2569.262 E(ANGL)=1826.122 | | E(DIHE)=646.414 E(IMPR)=178.049 E(VDW )=689.102 E(ELEC)=-14839.071 | | E(HARM)=1590.602 E(CDIH)=9.242 E(NCS )=0.000 E(NOE )=26.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1098.495 E(kin)=310.800 temperature=21.588 | | Etotal =880.465 grad(E)=1.588 E(BOND)=175.893 E(ANGL)=127.750 | | E(DIHE)=6.584 E(IMPR)=13.945 E(VDW )=100.969 E(ELEC)=255.995 | | E(HARM)=487.659 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=5.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=270.542 E(kin)=7179.035 temperature=498.641 | | Etotal =-6908.493 grad(E)=38.742 E(BOND)=2634.035 E(ANGL)=1876.814 | | E(DIHE)=647.067 E(IMPR)=189.001 E(VDW )=733.906 E(ELEC)=-14747.656 | | E(HARM)=1712.260 E(CDIH)=14.916 E(NCS )=0.000 E(NOE )=31.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=301.777 E(kin)=7228.213 temperature=502.057 | | Etotal =-6926.435 grad(E)=38.725 E(BOND)=2659.964 E(ANGL)=1882.451 | | E(DIHE)=637.238 E(IMPR)=184.801 E(VDW )=754.893 E(ELEC)=-14777.719 | | E(HARM)=1689.283 E(CDIH)=11.338 E(NCS )=0.000 E(NOE )=31.315 | | 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 50 steps ----------------------- | E(kin)+E(total)=80.135 E(kin)=71.063 temperature=4.936 | | Etotal =82.464 grad(E)=0.384 E(BOND)=58.186 E(ANGL)=46.068 | | E(DIHE)=4.252 E(IMPR)=8.343 E(VDW )=24.642 E(ELEC)=43.216 | | E(HARM)=31.049 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=4.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-156.028 E(kin)=7021.955 temperature=487.731 | | Etotal =-7177.983 grad(E)=38.090 E(BOND)=2599.496 E(ANGL)=1844.899 | | E(DIHE)=643.355 E(IMPR)=180.299 E(VDW )=711.032 E(ELEC)=-14818.620 | | E(HARM)=1623.495 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=28.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=954.670 E(kin)=295.554 temperature=20.529 | | Etotal =742.104 grad(E)=1.390 E(BOND)=153.565 E(ANGL)=110.872 | | E(DIHE)=7.324 E(IMPR)=12.766 E(VDW )=89.223 E(ELEC)=212.480 | | E(HARM)=401.281 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=5.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=210.360 E(kin)=7335.672 temperature=509.521 | | Etotal =-7125.312 grad(E)=37.953 E(BOND)=2588.230 E(ANGL)=1861.826 | | E(DIHE)=656.824 E(IMPR)=165.623 E(VDW )=693.140 E(ELEC)=-14763.176 | | E(HARM)=1633.672 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=29.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=244.729 E(kin)=7211.957 temperature=500.928 | | Etotal =-6967.228 grad(E)=38.546 E(BOND)=2643.387 E(ANGL)=1881.875 | | E(DIHE)=651.092 E(IMPR)=183.637 E(VDW )=694.588 E(ELEC)=-14756.245 | | E(HARM)=1692.664 E(CDIH)=13.245 E(NCS )=0.000 E(NOE )=28.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.319 E(kin)=52.334 temperature=3.635 | | Etotal =54.291 grad(E)=0.377 E(BOND)=51.055 E(ANGL)=46.445 | | E(DIHE)=2.252 E(IMPR)=5.923 E(VDW )=16.901 E(ELEC)=41.528 | | E(HARM)=18.808 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=1.902 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-55.839 E(kin)=7069.456 temperature=491.030 | | Etotal =-7125.294 grad(E)=38.204 E(BOND)=2610.469 E(ANGL)=1854.143 | | E(DIHE)=645.289 E(IMPR)=181.134 E(VDW )=706.921 E(ELEC)=-14803.026 | | E(HARM)=1640.788 E(CDIH)=10.767 E(NCS )=0.000 E(NOE )=28.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=844.810 E(kin)=270.125 temperature=18.762 | | Etotal =649.695 grad(E)=1.234 E(BOND)=136.746 E(ANGL)=100.075 | | E(DIHE)=7.261 E(IMPR)=11.537 E(VDW )=78.056 E(ELEC)=187.140 | | E(HARM)=348.934 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=4.729 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.01654 0.00771 -0.03980 ang. mom. [amu A/ps] :-209392.32419 239867.25016-172730.36098 kin. ener. [Kcal/mol] : 0.55324 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.06943 -0.01705 0.01209 ang. mom. [amu A/ps] : -97768.42130 108662.17044-339728.56990 kin. ener. [Kcal/mol] : 1.51741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 466703 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)=-258.738 E(kin)=7186.598 temperature=499.166 | | Etotal =-7445.336 grad(E)=37.615 E(BOND)=2588.230 E(ANGL)=1861.826 | | E(DIHE)=1970.472 E(IMPR)=165.623 E(VDW )=693.140 E(ELEC)=-14763.176 | | E(HARM)=0.000 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=29.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-226.136 E(kin)=7317.691 temperature=508.272 | | Etotal =-7543.827 grad(E)=37.071 E(BOND)=2397.169 E(ANGL)=2040.456 | | E(DIHE)=1696.797 E(IMPR)=191.963 E(VDW )=547.481 E(ELEC)=-14460.113 | | E(HARM)=0.000 E(CDIH)=13.595 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)=-217.041 E(kin)=7196.145 temperature=499.830 | | Etotal =-7413.186 grad(E)=37.248 E(BOND)=2487.960 E(ANGL)=1998.825 | | E(DIHE)=1793.777 E(IMPR)=196.004 E(VDW )=684.304 E(ELEC)=-14615.443 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=27.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.375 E(kin)=95.553 temperature=6.637 | | Etotal =104.904 grad(E)=0.311 E(BOND)=79.150 E(ANGL)=65.828 | | E(DIHE)=71.491 E(IMPR)=12.258 E(VDW )=60.232 E(ELEC)=102.390 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=4.029 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-490.245 E(kin)=7183.134 temperature=498.926 | | Etotal =-7673.378 grad(E)=37.455 E(BOND)=2462.951 E(ANGL)=2078.188 | | E(DIHE)=1602.667 E(IMPR)=220.769 E(VDW )=531.033 E(ELEC)=-14622.719 | | E(HARM)=0.000 E(CDIH)=15.731 E(NCS )=0.000 E(NOE )=38.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-393.408 E(kin)=7230.064 temperature=502.185 | | Etotal =-7623.473 grad(E)=37.028 E(BOND)=2442.104 E(ANGL)=2052.480 | | E(DIHE)=1631.314 E(IMPR)=210.673 E(VDW )=489.169 E(ELEC)=-14501.651 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=36.733 | | 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)=71.720 E(kin)=76.287 temperature=5.299 | | Etotal =91.744 grad(E)=0.376 E(BOND)=69.220 E(ANGL)=43.920 | | E(DIHE)=27.599 E(IMPR)=19.285 E(VDW )=33.877 E(ELEC)=73.047 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=3.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-305.225 E(kin)=7213.105 temperature=501.008 | | Etotal =-7518.330 grad(E)=37.138 E(BOND)=2465.032 E(ANGL)=2025.653 | | E(DIHE)=1712.545 E(IMPR)=203.338 E(VDW )=586.737 E(ELEC)=-14558.547 | | E(HARM)=0.000 E(CDIH)=14.579 E(NCS )=0.000 E(NOE )=32.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.160 E(kin)=88.106 temperature=6.120 | | Etotal =144.104 grad(E)=0.362 E(BOND)=77.806 E(ANGL)=62.055 | | E(DIHE)=97.647 E(IMPR)=17.745 E(VDW )=109.120 E(ELEC)=105.579 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=5.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-668.727 E(kin)=7250.171 temperature=503.582 | | Etotal =-7918.898 grad(E)=37.141 E(BOND)=2298.993 E(ANGL)=2163.926 | | E(DIHE)=1551.626 E(IMPR)=218.643 E(VDW )=599.459 E(ELEC)=-14800.679 | | E(HARM)=0.000 E(CDIH)=15.847 E(NCS )=0.000 E(NOE )=33.288 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-599.432 E(kin)=7222.945 temperature=501.691 | | Etotal =-7822.377 grad(E)=36.782 E(BOND)=2414.770 E(ANGL)=2068.688 | | E(DIHE)=1580.747 E(IMPR)=218.069 E(VDW )=555.784 E(ELEC)=-14712.796 | | E(HARM)=0.000 E(CDIH)=14.689 E(NCS )=0.000 E(NOE )=37.672 | | 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)=58.286 E(kin)=78.804 temperature=5.474 | | Etotal =91.903 grad(E)=0.396 E(BOND)=63.991 E(ANGL)=39.089 | | E(DIHE)=12.217 E(IMPR)=3.238 E(VDW )=34.381 E(ELEC)=70.474 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=5.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-403.294 E(kin)=7216.385 temperature=501.235 | | Etotal =-7619.679 grad(E)=37.019 E(BOND)=2448.278 E(ANGL)=2039.998 | | E(DIHE)=1668.612 E(IMPR)=208.248 E(VDW )=576.419 E(ELEC)=-14609.963 | | E(HARM)=0.000 E(CDIH)=14.616 E(NCS )=0.000 E(NOE )=34.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.131 E(kin)=85.245 temperature=5.921 | | Etotal =192.880 grad(E)=0.410 E(BOND)=77.215 E(ANGL)=59.060 | | E(DIHE)=101.324 E(IMPR)=16.175 E(VDW )=92.439 E(ELEC)=119.892 | | E(HARM)=0.000 E(CDIH)=4.496 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 472298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-891.445 E(kin)=7127.811 temperature=495.083 | | Etotal =-8019.256 grad(E)=37.184 E(BOND)=2467.788 E(ANGL)=2075.298 | | E(DIHE)=1531.393 E(IMPR)=214.431 E(VDW )=544.370 E(ELEC)=-14897.753 | | E(HARM)=0.000 E(CDIH)=20.535 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)=-776.330 E(kin)=7224.045 temperature=501.767 | | Etotal =-8000.375 grad(E)=36.603 E(BOND)=2395.691 E(ANGL)=2048.197 | | E(DIHE)=1538.820 E(IMPR)=217.751 E(VDW )=544.413 E(ELEC)=-14796.456 | | E(HARM)=0.000 E(CDIH)=15.513 E(NCS )=0.000 E(NOE )=35.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.546 E(kin)=66.232 temperature=4.600 | | Etotal =102.873 grad(E)=0.400 E(BOND)=60.084 E(ANGL)=49.748 | | E(DIHE)=11.189 E(IMPR)=5.010 E(VDW )=23.669 E(ELEC)=54.770 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=4.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-496.553 E(kin)=7218.300 temperature=501.368 | | Etotal =-7714.853 grad(E)=36.915 E(BOND)=2435.131 E(ANGL)=2042.048 | | E(DIHE)=1636.164 E(IMPR)=210.624 E(VDW )=568.418 E(ELEC)=-14656.586 | | E(HARM)=0.000 E(CDIH)=14.840 E(NCS )=0.000 E(NOE )=34.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=221.297 E(kin)=80.980 temperature=5.625 | | Etotal =240.254 grad(E)=0.446 E(BOND)=76.764 E(ANGL)=56.986 | | E(DIHE)=104.354 E(IMPR)=14.813 E(VDW )=82.103 E(ELEC)=134.357 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=6.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-909.511 E(kin)=7268.602 temperature=504.862 | | Etotal =-8178.113 grad(E)=35.865 E(BOND)=2297.551 E(ANGL)=2089.467 | | E(DIHE)=1523.957 E(IMPR)=250.253 E(VDW )=590.629 E(ELEC)=-14981.297 | | E(HARM)=0.000 E(CDIH)=20.064 E(NCS )=0.000 E(NOE )=31.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-893.066 E(kin)=7200.633 temperature=500.141 | | Etotal =-8093.699 grad(E)=36.472 E(BOND)=2387.205 E(ANGL)=2067.190 | | E(DIHE)=1519.080 E(IMPR)=239.955 E(VDW )=557.162 E(ELEC)=-14910.639 | | E(HARM)=0.000 E(CDIH)=16.236 E(NCS )=0.000 E(NOE )=30.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.661 E(kin)=69.004 temperature=4.793 | | Etotal =73.773 grad(E)=0.532 E(BOND)=60.779 E(ANGL)=46.040 | | E(DIHE)=9.012 E(IMPR)=10.691 E(VDW )=15.649 E(ELEC)=31.636 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=5.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-575.856 E(kin)=7214.766 temperature=501.123 | | Etotal =-7790.622 grad(E)=36.827 E(BOND)=2425.546 E(ANGL)=2047.076 | | E(DIHE)=1612.748 E(IMPR)=216.490 E(VDW )=566.167 E(ELEC)=-14707.397 | | E(HARM)=0.000 E(CDIH)=15.119 E(NCS )=0.000 E(NOE )=33.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=253.900 E(kin)=79.047 temperature=5.490 | | Etotal =265.009 grad(E)=0.497 E(BOND)=76.292 E(ANGL)=55.884 | | E(DIHE)=104.506 E(IMPR)=18.332 E(VDW )=73.905 E(ELEC)=158.014 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=6.214 | | 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 482657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1054.740 E(kin)=7206.461 temperature=500.546 | | Etotal =-8261.201 grad(E)=35.668 E(BOND)=2391.681 E(ANGL)=2038.834 | | E(DIHE)=1507.120 E(IMPR)=231.605 E(VDW )=520.432 E(ELEC)=-15007.491 | | E(HARM)=0.000 E(CDIH)=18.115 E(NCS )=0.000 E(NOE )=38.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-960.156 E(kin)=7215.142 temperature=501.149 | | Etotal =-8175.298 grad(E)=36.330 E(BOND)=2377.731 E(ANGL)=2066.593 | | E(DIHE)=1516.810 E(IMPR)=247.037 E(VDW )=595.251 E(ELEC)=-15034.434 | | E(HARM)=0.000 E(CDIH)=19.345 E(NCS )=0.000 E(NOE )=36.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.577 E(kin)=58.808 temperature=4.085 | | Etotal =87.200 grad(E)=0.392 E(BOND)=53.485 E(ANGL)=34.241 | | E(DIHE)=10.892 E(IMPR)=7.354 E(VDW )=30.273 E(ELEC)=65.556 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=5.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-639.906 E(kin)=7214.829 temperature=501.127 | | Etotal =-7854.735 grad(E)=36.744 E(BOND)=2417.577 E(ANGL)=2050.329 | | E(DIHE)=1596.758 E(IMPR)=221.581 E(VDW )=571.014 E(ELEC)=-14761.903 | | E(HARM)=0.000 E(CDIH)=15.824 E(NCS )=0.000 E(NOE )=34.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=273.653 E(kin)=76.049 temperature=5.282 | | Etotal =283.451 grad(E)=0.515 E(BOND)=75.131 E(ANGL)=53.393 | | E(DIHE)=101.977 E(IMPR)=20.461 E(VDW )=69.440 E(ELEC)=190.730 | | E(HARM)=0.000 E(CDIH)=4.481 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 | ------------------------------------------------------------------------------- NBONDS: found 489389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1031.734 E(kin)=7234.704 temperature=502.508 | | Etotal =-8266.439 grad(E)=35.888 E(BOND)=2348.702 E(ANGL)=2121.319 | | E(DIHE)=1520.705 E(IMPR)=237.548 E(VDW )=434.459 E(ELEC)=-14978.206 | | E(HARM)=0.000 E(CDIH)=13.715 E(NCS )=0.000 E(NOE )=35.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1002.809 E(kin)=7197.307 temperature=499.910 | | Etotal =-8200.116 grad(E)=36.244 E(BOND)=2361.470 E(ANGL)=2070.768 | | E(DIHE)=1516.146 E(IMPR)=245.847 E(VDW )=537.247 E(ELEC)=-14988.649 | | E(HARM)=0.000 E(CDIH)=20.229 E(NCS )=0.000 E(NOE )=36.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.659 E(kin)=54.405 temperature=3.779 | | Etotal =59.518 grad(E)=0.323 E(BOND)=45.639 E(ANGL)=34.099 | | E(DIHE)=6.286 E(IMPR)=10.446 E(VDW )=49.395 E(ELEC)=45.149 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=3.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-691.749 E(kin)=7212.326 temperature=500.953 | | Etotal =-7904.075 grad(E)=36.673 E(BOND)=2409.562 E(ANGL)=2053.249 | | E(DIHE)=1585.242 E(IMPR)=225.048 E(VDW )=566.190 E(ELEC)=-14794.295 | | E(HARM)=0.000 E(CDIH)=16.453 E(NCS )=0.000 E(NOE )=34.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=283.650 E(kin)=73.605 temperature=5.112 | | Etotal =289.792 grad(E)=0.523 E(BOND)=74.306 E(ANGL)=51.583 | | E(DIHE)=98.565 E(IMPR)=21.132 E(VDW )=67.980 E(ELEC)=194.339 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=5.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1098.141 E(kin)=7297.118 temperature=506.843 | | Etotal =-8395.259 grad(E)=35.628 E(BOND)=2367.110 E(ANGL)=2023.382 | | E(DIHE)=1534.039 E(IMPR)=236.498 E(VDW )=457.583 E(ELEC)=-15070.812 | | E(HARM)=0.000 E(CDIH)=26.753 E(NCS )=0.000 E(NOE )=30.186 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1070.516 E(kin)=7208.292 temperature=500.673 | | Etotal =-8278.808 grad(E)=36.173 E(BOND)=2350.961 E(ANGL)=2072.116 | | E(DIHE)=1526.629 E(IMPR)=249.949 E(VDW )=486.392 E(ELEC)=-15026.443 | | E(HARM)=0.000 E(CDIH)=24.803 E(NCS )=0.000 E(NOE )=36.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.983 E(kin)=49.969 temperature=3.471 | | Etotal =55.504 grad(E)=0.326 E(BOND)=44.469 E(ANGL)=35.079 | | E(DIHE)=7.288 E(IMPR)=5.974 E(VDW )=26.791 E(ELEC)=42.172 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=4.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-739.095 E(kin)=7211.822 temperature=500.918 | | Etotal =-7950.916 grad(E)=36.610 E(BOND)=2402.236 E(ANGL)=2055.607 | | E(DIHE)=1577.915 E(IMPR)=228.161 E(VDW )=556.215 E(ELEC)=-14823.314 | | E(HARM)=0.000 E(CDIH)=17.497 E(NCS )=0.000 E(NOE )=34.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=293.593 E(kin)=71.094 temperature=4.938 | | Etotal =298.707 grad(E)=0.529 E(BOND)=73.851 E(ANGL)=50.209 | | E(DIHE)=94.250 E(IMPR)=21.518 E(VDW )=69.496 E(ELEC)=197.898 | | E(HARM)=0.000 E(CDIH)=5.566 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 502502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1356.767 E(kin)=7279.937 temperature=505.650 | | Etotal =-8636.704 grad(E)=35.159 E(BOND)=2291.028 E(ANGL)=2018.250 | | E(DIHE)=1524.219 E(IMPR)=228.295 E(VDW )=453.078 E(ELEC)=-15201.150 | | E(HARM)=0.000 E(CDIH)=15.643 E(NCS )=0.000 E(NOE )=33.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1233.810 E(kin)=7229.107 temperature=502.119 | | Etotal =-8462.918 grad(E)=36.085 E(BOND)=2338.052 E(ANGL)=2047.456 | | E(DIHE)=1533.122 E(IMPR)=233.153 E(VDW )=453.384 E(ELEC)=-15120.640 | | E(HARM)=0.000 E(CDIH)=22.648 E(NCS )=0.000 E(NOE )=29.909 | | 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)=88.814 E(kin)=43.783 temperature=3.041 | | Etotal =97.244 grad(E)=0.337 E(BOND)=41.733 E(ANGL)=38.612 | | E(DIHE)=11.608 E(IMPR)=7.919 E(VDW )=8.343 E(ELEC)=69.441 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=4.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-794.063 E(kin)=7213.742 temperature=501.052 | | Etotal =-8007.806 grad(E)=36.552 E(BOND)=2395.105 E(ANGL)=2054.701 | | E(DIHE)=1572.938 E(IMPR)=228.715 E(VDW )=544.790 E(ELEC)=-14856.350 | | E(HARM)=0.000 E(CDIH)=18.069 E(NCS )=0.000 E(NOE )=34.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=318.854 E(kin)=68.813 temperature=4.780 | | Etotal =325.966 grad(E)=0.537 E(BOND)=73.813 E(ANGL)=49.123 | | E(DIHE)=90.051 E(IMPR)=20.518 E(VDW )=73.111 E(ELEC)=209.950 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=5.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1359.734 E(kin)=7240.572 temperature=502.915 | | Etotal =-8600.306 grad(E)=35.670 E(BOND)=2307.738 E(ANGL)=2066.224 | | E(DIHE)=1497.437 E(IMPR)=238.123 E(VDW )=485.798 E(ELEC)=-15264.509 | | E(HARM)=0.000 E(CDIH)=31.200 E(NCS )=0.000 E(NOE )=37.683 | | 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)=-1321.154 E(kin)=7198.953 temperature=500.025 | | Etotal =-8520.107 grad(E)=35.998 E(BOND)=2325.505 E(ANGL)=2064.179 | | E(DIHE)=1520.883 E(IMPR)=230.985 E(VDW )=461.091 E(ELEC)=-15176.047 | | E(HARM)=0.000 E(CDIH)=17.889 E(NCS )=0.000 E(NOE )=35.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.525 E(kin)=53.358 temperature=3.706 | | Etotal =61.157 grad(E)=0.441 E(BOND)=36.981 E(ANGL)=44.171 | | E(DIHE)=14.549 E(IMPR)=6.970 E(VDW )=29.388 E(ELEC)=49.992 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=5.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-846.772 E(kin)=7212.263 temperature=500.949 | | Etotal =-8059.036 grad(E)=36.496 E(BOND)=2388.145 E(ANGL)=2055.649 | | E(DIHE)=1567.733 E(IMPR)=228.942 E(VDW )=536.420 E(ELEC)=-14888.320 | | E(HARM)=0.000 E(CDIH)=18.051 E(NCS )=0.000 E(NOE )=34.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=341.456 E(kin)=67.573 temperature=4.693 | | Etotal =345.866 grad(E)=0.554 E(BOND)=74.002 E(ANGL)=48.734 | | E(DIHE)=86.968 E(IMPR)=19.601 E(VDW )=74.348 E(ELEC)=221.629 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=5.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1421.877 E(kin)=7182.528 temperature=498.884 | | Etotal =-8604.405 grad(E)=36.139 E(BOND)=2356.259 E(ANGL)=2049.474 | | E(DIHE)=1480.173 E(IMPR)=257.898 E(VDW )=485.096 E(ELEC)=-15292.001 | | E(HARM)=0.000 E(CDIH)=20.582 E(NCS )=0.000 E(NOE )=38.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1414.141 E(kin)=7206.779 temperature=500.568 | | Etotal =-8620.919 grad(E)=35.881 E(BOND)=2314.734 E(ANGL)=2100.457 | | E(DIHE)=1476.223 E(IMPR)=244.600 E(VDW )=496.925 E(ELEC)=-15306.439 | | E(HARM)=0.000 E(CDIH)=20.982 E(NCS )=0.000 E(NOE )=31.600 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.506 E(kin)=57.574 temperature=3.999 | | Etotal =57.829 grad(E)=0.404 E(BOND)=49.987 E(ANGL)=44.888 | | E(DIHE)=11.644 E(IMPR)=7.318 E(VDW )=17.668 E(ELEC)=42.106 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=4.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-898.351 E(kin)=7211.765 temperature=500.914 | | Etotal =-8110.116 grad(E)=36.440 E(BOND)=2381.471 E(ANGL)=2059.723 | | E(DIHE)=1559.414 E(IMPR)=230.366 E(VDW )=532.829 E(ELEC)=-14926.331 | | E(HARM)=0.000 E(CDIH)=18.317 E(NCS )=0.000 E(NOE )=34.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=364.220 E(kin)=66.745 temperature=4.636 | | Etotal =367.620 grad(E)=0.570 E(BOND)=75.173 E(ANGL)=50.081 | | E(DIHE)=87.064 E(IMPR)=19.350 E(VDW )=71.989 E(ELEC)=243.441 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=5.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1441.651 E(kin)=7210.756 temperature=500.844 | | Etotal =-8652.406 grad(E)=36.066 E(BOND)=2383.070 E(ANGL)=2029.576 | | E(DIHE)=1496.725 E(IMPR)=257.353 E(VDW )=388.595 E(ELEC)=-15255.604 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=34.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1423.929 E(kin)=7202.159 temperature=500.247 | | Etotal =-8626.088 grad(E)=35.831 E(BOND)=2304.553 E(ANGL)=2045.715 | | E(DIHE)=1480.997 E(IMPR)=250.500 E(VDW )=377.928 E(ELEC)=-15142.106 | | E(HARM)=0.000 E(CDIH)=22.843 E(NCS )=0.000 E(NOE )=33.482 | | 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)=16.689 E(kin)=47.100 temperature=3.271 | | Etotal =50.542 grad(E)=0.376 E(BOND)=37.774 E(ANGL)=33.290 | | E(DIHE)=9.761 E(IMPR)=11.398 E(VDW )=62.709 E(ELEC)=89.237 | | E(HARM)=0.000 E(CDIH)=7.859 E(NCS )=0.000 E(NOE )=5.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-942.149 E(kin)=7210.964 temperature=500.859 | | Etotal =-8153.114 grad(E)=36.390 E(BOND)=2375.061 E(ANGL)=2058.555 | | E(DIHE)=1552.879 E(IMPR)=232.044 E(VDW )=519.921 E(ELEC)=-14944.312 | | E(HARM)=0.000 E(CDIH)=18.695 E(NCS )=0.000 E(NOE )=34.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=377.791 E(kin)=65.387 temperature=4.542 | | Etotal =380.042 grad(E)=0.581 E(BOND)=75.835 E(ANGL)=49.056 | | E(DIHE)=86.175 E(IMPR)=19.622 E(VDW )=83.133 E(ELEC)=241.961 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=5.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1464.842 E(kin)=7165.061 temperature=497.671 | | Etotal =-8629.903 grad(E)=36.137 E(BOND)=2330.026 E(ANGL)=2106.461 | | E(DIHE)=1523.559 E(IMPR)=252.835 E(VDW )=433.772 E(ELEC)=-15314.637 | | E(HARM)=0.000 E(CDIH)=18.844 E(NCS )=0.000 E(NOE )=19.236 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1517.156 E(kin)=7200.390 temperature=500.124 | | Etotal =-8717.547 grad(E)=35.743 E(BOND)=2293.794 E(ANGL)=2040.613 | | E(DIHE)=1504.515 E(IMPR)=237.636 E(VDW )=454.869 E(ELEC)=-15293.487 | | E(HARM)=0.000 E(CDIH)=18.102 E(NCS )=0.000 E(NOE )=26.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.514 E(kin)=54.628 temperature=3.794 | | Etotal =63.518 grad(E)=0.388 E(BOND)=44.326 E(ANGL)=38.917 | | E(DIHE)=13.155 E(IMPR)=9.664 E(VDW )=25.390 E(ELEC)=38.740 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=3.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-986.381 E(kin)=7210.151 temperature=500.802 | | Etotal =-8196.532 grad(E)=36.340 E(BOND)=2368.810 E(ANGL)=2057.175 | | E(DIHE)=1549.159 E(IMPR)=232.474 E(VDW )=514.917 E(ELEC)=-14971.172 | | E(HARM)=0.000 E(CDIH)=18.649 E(NCS )=0.000 E(NOE )=33.457 | | E(COUP)=0.000 E(CARB)=0.000 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)=394.129 E(kin)=64.685 temperature=4.493 | | Etotal =395.289 grad(E)=0.594 E(BOND)=76.997 E(ANGL)=48.587 | | E(DIHE)=83.871 E(IMPR)=19.100 E(VDW )=82.034 E(ELEC)=250.628 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=6.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1681.958 E(kin)=7190.186 temperature=499.416 | | Etotal =-8872.145 grad(E)=35.745 E(BOND)=2250.307 E(ANGL)=2011.880 | | E(DIHE)=1475.466 E(IMPR)=246.028 E(VDW )=392.330 E(ELEC)=-15306.610 | | E(HARM)=0.000 E(CDIH)=13.990 E(NCS )=0.000 E(NOE )=44.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1569.662 E(kin)=7225.409 temperature=501.862 | | Etotal =-8795.071 grad(E)=35.709 E(BOND)=2291.357 E(ANGL)=2050.785 | | E(DIHE)=1488.156 E(IMPR)=252.053 E(VDW )=422.234 E(ELEC)=-15346.938 | | E(HARM)=0.000 E(CDIH)=21.853 E(NCS )=0.000 E(NOE )=25.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.738 E(kin)=46.905 temperature=3.258 | | Etotal =83.863 grad(E)=0.273 E(BOND)=43.944 E(ANGL)=46.231 | | E(DIHE)=15.089 E(IMPR)=6.386 E(VDW )=42.878 E(ELEC)=34.149 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=6.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1028.044 E(kin)=7211.241 temperature=500.878 | | Etotal =-8239.284 grad(E)=36.295 E(BOND)=2363.278 E(ANGL)=2056.719 | | E(DIHE)=1544.801 E(IMPR)=233.872 E(VDW )=508.297 E(ELEC)=-14998.012 | | E(HARM)=0.000 E(CDIH)=18.878 E(NCS )=0.000 E(NOE )=32.883 | | 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 700 steps ----------------------- | E(kin)+E(total)=408.883 E(kin)=63.701 temperature=4.425 | | Etotal =411.529 grad(E)=0.600 E(BOND)=77.724 E(ANGL)=48.451 | | E(DIHE)=82.432 E(IMPR)=19.159 E(VDW )=83.366 E(ELEC)=260.339 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=6.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1604.642 E(kin)=7183.812 temperature=498.973 | | Etotal =-8788.455 grad(E)=36.018 E(BOND)=2262.945 E(ANGL)=2113.493 | | E(DIHE)=1502.544 E(IMPR)=252.700 E(VDW )=497.890 E(ELEC)=-15459.543 | | E(HARM)=0.000 E(CDIH)=16.484 E(NCS )=0.000 E(NOE )=25.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1626.632 E(kin)=7190.010 temperature=499.403 | | Etotal =-8816.642 grad(E)=35.666 E(BOND)=2290.914 E(ANGL)=2042.079 | | E(DIHE)=1483.072 E(IMPR)=249.387 E(VDW )=434.339 E(ELEC)=-15371.835 | | E(HARM)=0.000 E(CDIH)=17.456 E(NCS )=0.000 E(NOE )=37.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.029 E(kin)=35.462 temperature=2.463 | | Etotal =46.226 grad(E)=0.232 E(BOND)=39.053 E(ANGL)=34.416 | | E(DIHE)=10.855 E(IMPR)=5.474 E(VDW )=43.228 E(ELEC)=61.269 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=6.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1067.950 E(kin)=7209.825 temperature=500.780 | | Etotal =-8277.775 grad(E)=36.253 E(BOND)=2358.453 E(ANGL)=2055.743 | | E(DIHE)=1540.686 E(IMPR)=234.907 E(VDW )=503.366 E(ELEC)=-15022.934 | | E(HARM)=0.000 E(CDIH)=18.783 E(NCS )=0.000 E(NOE )=33.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=422.405 E(kin)=62.444 temperature=4.337 | | Etotal =423.024 grad(E)=0.603 E(BOND)=77.883 E(ANGL)=47.784 | | E(DIHE)=81.160 E(IMPR)=18.963 E(VDW )=83.376 E(ELEC)=268.707 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=6.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1604.143 E(kin)=7143.128 temperature=496.147 | | Etotal =-8747.271 grad(E)=36.106 E(BOND)=2253.413 E(ANGL)=2123.447 | | E(DIHE)=1480.580 E(IMPR)=229.588 E(VDW )=395.136 E(ELEC)=-15290.919 | | E(HARM)=0.000 E(CDIH)=23.188 E(NCS )=0.000 E(NOE )=38.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1612.247 E(kin)=7197.566 temperature=499.928 | | Etotal =-8809.813 grad(E)=35.694 E(BOND)=2292.615 E(ANGL)=2073.621 | | E(DIHE)=1487.434 E(IMPR)=229.691 E(VDW )=462.416 E(ELEC)=-15408.641 | | E(HARM)=0.000 E(CDIH)=21.180 E(NCS )=0.000 E(NOE )=31.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.362 E(kin)=43.812 temperature=3.043 | | Etotal =52.005 grad(E)=0.311 E(BOND)=34.932 E(ANGL)=35.732 | | E(DIHE)=11.153 E(IMPR)=8.908 E(VDW )=29.272 E(ELEC)=45.460 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=9.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1101.968 E(kin)=7209.059 temperature=500.727 | | Etotal =-8311.027 grad(E)=36.218 E(BOND)=2354.338 E(ANGL)=2056.860 | | E(DIHE)=1537.358 E(IMPR)=234.581 E(VDW )=500.807 E(ELEC)=-15047.040 | | E(HARM)=0.000 E(CDIH)=18.933 E(NCS )=0.000 E(NOE )=33.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=429.757 E(kin)=61.517 temperature=4.273 | | Etotal =429.558 grad(E)=0.605 E(BOND)=77.568 E(ANGL)=47.319 | | E(DIHE)=79.682 E(IMPR)=18.538 E(VDW )=81.663 E(ELEC)=276.653 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=6.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 551965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1726.043 E(kin)=7147.240 temperature=496.433 | | Etotal =-8873.283 grad(E)=35.855 E(BOND)=2226.000 E(ANGL)=2059.354 | | E(DIHE)=1512.143 E(IMPR)=236.216 E(VDW )=469.387 E(ELEC)=-15433.579 | | E(HARM)=0.000 E(CDIH)=31.430 E(NCS )=0.000 E(NOE )=25.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1694.009 E(kin)=7213.621 temperature=501.043 | | Etotal =-8907.629 grad(E)=35.574 E(BOND)=2281.294 E(ANGL)=2045.545 | | E(DIHE)=1497.180 E(IMPR)=239.031 E(VDW )=408.847 E(ELEC)=-15425.129 | | E(HARM)=0.000 E(CDIH)=16.645 E(NCS )=0.000 E(NOE )=28.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.986 E(kin)=39.591 temperature=2.750 | | Etotal =56.436 grad(E)=0.305 E(BOND)=44.347 E(ANGL)=40.427 | | E(DIHE)=8.936 E(IMPR)=6.965 E(VDW )=28.208 E(ELEC)=62.371 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=2.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1136.794 E(kin)=7209.327 temperature=500.745 | | Etotal =-8346.122 grad(E)=36.180 E(BOND)=2350.042 E(ANGL)=2056.195 | | E(DIHE)=1534.994 E(IMPR)=234.842 E(VDW )=495.397 E(ELEC)=-15069.281 | | E(HARM)=0.000 E(CDIH)=18.798 E(NCS )=0.000 E(NOE )=32.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=439.763 E(kin)=60.457 temperature=4.199 | | Etotal =439.954 grad(E)=0.610 E(BOND)=77.936 E(ANGL)=47.017 | | E(DIHE)=77.909 E(IMPR)=18.094 E(VDW )=82.411 E(ELEC)=283.157 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=6.679 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1700.247 E(kin)=7247.556 temperature=503.400 | | Etotal =-8947.803 grad(E)=35.094 E(BOND)=2195.990 E(ANGL)=2045.539 | | E(DIHE)=1475.833 E(IMPR)=254.405 E(VDW )=424.117 E(ELEC)=-15400.861 | | E(HARM)=0.000 E(CDIH)=22.881 E(NCS )=0.000 E(NOE )=34.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1643.349 E(kin)=7196.813 temperature=499.876 | | Etotal =-8840.162 grad(E)=35.541 E(BOND)=2281.969 E(ANGL)=2078.647 | | E(DIHE)=1503.888 E(IMPR)=256.480 E(VDW )=454.796 E(ELEC)=-15471.386 | | E(HARM)=0.000 E(CDIH)=22.855 E(NCS )=0.000 E(NOE )=32.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.797 E(kin)=63.864 temperature=4.436 | | Etotal =75.416 grad(E)=0.446 E(BOND)=41.507 E(ANGL)=33.965 | | E(DIHE)=9.133 E(IMPR)=10.729 E(VDW )=50.875 E(ELEC)=26.734 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=5.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1164.936 E(kin)=7208.632 temperature=500.697 | | Etotal =-8373.568 grad(E)=36.145 E(BOND)=2346.260 E(ANGL)=2057.442 | | E(DIHE)=1533.266 E(IMPR)=236.045 E(VDW )=493.142 E(ELEC)=-15091.620 | | E(HARM)=0.000 E(CDIH)=19.024 E(NCS )=0.000 E(NOE )=32.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=442.987 E(kin)=60.719 temperature=4.217 | | Etotal =442.638 grad(E)=0.620 E(BOND)=77.945 E(ANGL)=46.673 | | E(DIHE)=76.079 E(IMPR)=18.444 E(VDW )=81.514 E(ELEC)=290.253 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=6.605 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1700.988 E(kin)=7230.679 temperature=502.228 | | Etotal =-8931.667 grad(E)=35.138 E(BOND)=2242.630 E(ANGL)=2007.272 | | E(DIHE)=1492.198 E(IMPR)=249.277 E(VDW )=351.652 E(ELEC)=-15330.670 | | E(HARM)=0.000 E(CDIH)=18.300 E(NCS )=0.000 E(NOE )=37.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1727.869 E(kin)=7198.108 temperature=499.966 | | Etotal =-8925.977 grad(E)=35.457 E(BOND)=2271.105 E(ANGL)=2043.723 | | E(DIHE)=1483.096 E(IMPR)=251.385 E(VDW )=378.958 E(ELEC)=-15408.510 | | E(HARM)=0.000 E(CDIH)=23.263 E(NCS )=0.000 E(NOE )=31.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.303 E(kin)=46.402 temperature=3.223 | | Etotal =52.973 grad(E)=0.388 E(BOND)=38.321 E(ANGL)=33.527 | | E(DIHE)=7.068 E(IMPR)=8.044 E(VDW )=26.161 E(ELEC)=42.599 | | E(HARM)=0.000 E(CDIH)=7.414 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1194.564 E(kin)=7208.078 temperature=500.658 | | Etotal =-8402.642 grad(E)=36.108 E(BOND)=2342.304 E(ANGL)=2056.720 | | E(DIHE)=1530.626 E(IMPR)=236.852 E(VDW )=487.132 E(ELEC)=-15108.298 | | E(HARM)=0.000 E(CDIH)=19.247 E(NCS )=0.000 E(NOE )=32.775 | | 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 950 steps ----------------------- | E(kin)+E(total)=449.159 E(kin)=60.097 temperature=4.174 | | Etotal =448.307 grad(E)=0.629 E(BOND)=78.196 E(ANGL)=46.176 | | E(DIHE)=74.910 E(IMPR)=18.369 E(VDW )=83.552 E(ELEC)=291.402 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=6.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1689.635 E(kin)=7209.936 temperature=500.787 | | Etotal =-8899.571 grad(E)=35.097 E(BOND)=2262.165 E(ANGL)=2059.032 | | E(DIHE)=1475.114 E(IMPR)=262.376 E(VDW )=353.668 E(ELEC)=-15369.029 | | E(HARM)=0.000 E(CDIH)=21.358 E(NCS )=0.000 E(NOE )=35.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1675.593 E(kin)=7196.270 temperature=499.838 | | Etotal =-8871.863 grad(E)=35.579 E(BOND)=2286.312 E(ANGL)=2037.333 | | E(DIHE)=1492.490 E(IMPR)=247.059 E(VDW )=363.698 E(ELEC)=-15348.826 | | E(HARM)=0.000 E(CDIH)=17.831 E(NCS )=0.000 E(NOE )=32.240 | | 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)=11.812 E(kin)=45.291 temperature=3.146 | | Etotal =48.796 grad(E)=0.442 E(BOND)=47.009 E(ANGL)=39.223 | | E(DIHE)=11.440 E(IMPR)=7.268 E(VDW )=21.134 E(ELEC)=34.916 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=5.161 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1218.615 E(kin)=7207.488 temperature=500.617 | | Etotal =-8426.103 grad(E)=36.082 E(BOND)=2339.505 E(ANGL)=2055.750 | | E(DIHE)=1528.719 E(IMPR)=237.362 E(VDW )=480.960 E(ELEC)=-15120.325 | | E(HARM)=0.000 E(CDIH)=19.176 E(NCS )=0.000 E(NOE )=32.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=450.172 E(kin)=59.500 temperature=4.133 | | Etotal =448.896 grad(E)=0.632 E(BOND)=77.899 E(ANGL)=46.048 | | E(DIHE)=73.529 E(IMPR)=18.114 E(VDW )=85.895 E(ELEC)=288.926 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=6.495 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1669.538 E(kin)=7224.291 temperature=501.784 | | Etotal =-8893.828 grad(E)=35.457 E(BOND)=2349.205 E(ANGL)=1971.620 | | E(DIHE)=1492.035 E(IMPR)=236.299 E(VDW )=271.785 E(ELEC)=-15270.684 | | E(HARM)=0.000 E(CDIH)=22.789 E(NCS )=0.000 E(NOE )=33.122 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1665.438 E(kin)=7197.983 temperature=499.957 | | Etotal =-8863.422 grad(E)=35.626 E(BOND)=2285.055 E(ANGL)=2042.116 | | E(DIHE)=1484.664 E(IMPR)=250.367 E(VDW )=331.851 E(ELEC)=-15307.754 | | E(HARM)=0.000 E(CDIH)=22.303 E(NCS )=0.000 E(NOE )=27.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.841 E(kin)=44.043 temperature=3.059 | | Etotal =51.202 grad(E)=0.315 E(BOND)=39.558 E(ANGL)=34.905 | | E(DIHE)=9.226 E(IMPR)=7.419 E(VDW )=28.740 E(ELEC)=68.774 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=4.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1239.893 E(kin)=7207.035 temperature=500.586 | | Etotal =-8446.928 grad(E)=36.060 E(BOND)=2336.912 E(ANGL)=2055.101 | | E(DIHE)=1526.621 E(IMPR)=237.982 E(VDW )=473.860 E(ELEC)=-15129.250 | | E(HARM)=0.000 E(CDIH)=19.325 E(NCS )=0.000 E(NOE )=32.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=449.554 E(kin)=58.890 temperature=4.090 | | Etotal =448.007 grad(E)=0.628 E(BOND)=77.384 E(ANGL)=45.671 | | E(DIHE)=72.396 E(IMPR)=17.966 E(VDW )=89.857 E(ELEC)=285.170 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=6.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1663.889 E(kin)=7184.597 temperature=499.027 | | Etotal =-8848.486 grad(E)=35.956 E(BOND)=2299.938 E(ANGL)=2083.809 | | E(DIHE)=1501.212 E(IMPR)=249.637 E(VDW )=216.246 E(ELEC)=-15245.447 | | E(HARM)=0.000 E(CDIH)=18.885 E(NCS )=0.000 E(NOE )=27.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1677.818 E(kin)=7198.417 temperature=499.987 | | Etotal =-8876.236 grad(E)=35.582 E(BOND)=2263.576 E(ANGL)=2065.346 | | E(DIHE)=1498.898 E(IMPR)=240.566 E(VDW )=181.414 E(ELEC)=-15178.635 | | E(HARM)=0.000 E(CDIH)=17.591 E(NCS )=0.000 E(NOE )=35.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.466 E(kin)=39.088 temperature=2.715 | | Etotal =40.992 grad(E)=0.290 E(BOND)=43.102 E(ANGL)=33.897 | | E(DIHE)=8.243 E(IMPR)=8.893 E(VDW )=41.488 E(ELEC)=40.058 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=7.196 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1259.798 E(kin)=7206.644 temperature=500.559 | | Etotal =-8466.442 grad(E)=36.039 E(BOND)=2333.579 E(ANGL)=2055.567 | | E(DIHE)=1525.361 E(IMPR)=238.099 E(VDW )=460.567 E(ELEC)=-15131.495 | | E(HARM)=0.000 E(CDIH)=19.246 E(NCS )=0.000 E(NOE )=32.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=448.599 E(kin)=58.165 temperature=4.040 | | Etotal =446.833 grad(E)=0.624 E(BOND)=77.678 E(ANGL)=45.253 | | E(DIHE)=70.988 E(IMPR)=17.664 E(VDW )=107.221 E(ELEC)=278.934 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=6.556 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1732.399 E(kin)=7144.584 temperature=496.248 | | Etotal =-8876.983 grad(E)=35.433 E(BOND)=2313.743 E(ANGL)=2024.801 | | E(DIHE)=1487.203 E(IMPR)=236.744 E(VDW )=433.876 E(ELEC)=-15426.840 | | E(HARM)=0.000 E(CDIH)=16.160 E(NCS )=0.000 E(NOE )=37.330 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1685.453 E(kin)=7204.855 temperature=500.435 | | Etotal =-8890.308 grad(E)=35.573 E(BOND)=2277.537 E(ANGL)=2062.943 | | E(DIHE)=1488.128 E(IMPR)=238.100 E(VDW )=322.467 E(ELEC)=-15324.436 | | E(HARM)=0.000 E(CDIH)=17.916 E(NCS )=0.000 E(NOE )=27.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.400 E(kin)=34.771 temperature=2.415 | | Etotal =40.710 grad(E)=0.239 E(BOND)=37.975 E(ANGL)=34.753 | | E(DIHE)=8.882 E(IMPR)=8.283 E(VDW )=55.642 E(ELEC)=70.060 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=5.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1278.305 E(kin)=7206.566 temperature=500.553 | | Etotal =-8484.871 grad(E)=36.018 E(BOND)=2331.142 E(ANGL)=2055.888 | | E(DIHE)=1523.742 E(IMPR)=238.099 E(VDW )=454.563 E(ELEC)=-15139.883 | | E(HARM)=0.000 E(CDIH)=19.188 E(NCS )=0.000 E(NOE )=32.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=447.264 E(kin)=57.347 temperature=3.983 | | Etotal =445.559 grad(E)=0.620 E(BOND)=77.232 E(ANGL)=44.873 | | E(DIHE)=69.866 E(IMPR)=17.361 E(VDW )=109.198 E(ELEC)=276.012 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=6.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1851.501 E(kin)=7251.206 temperature=503.654 | | Etotal =-9102.707 grad(E)=35.035 E(BOND)=2238.220 E(ANGL)=2011.664 | | E(DIHE)=1506.028 E(IMPR)=245.775 E(VDW )=391.598 E(ELEC)=-15553.187 | | E(HARM)=0.000 E(CDIH)=21.379 E(NCS )=0.000 E(NOE )=35.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1736.022 E(kin)=7215.694 temperature=501.187 | | Etotal =-8951.716 grad(E)=35.431 E(BOND)=2264.849 E(ANGL)=2066.853 | | E(DIHE)=1509.546 E(IMPR)=242.961 E(VDW )=393.801 E(ELEC)=-15480.230 | | E(HARM)=0.000 E(CDIH)=19.540 E(NCS )=0.000 E(NOE )=30.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.811 E(kin)=40.432 temperature=2.808 | | Etotal =74.861 grad(E)=0.251 E(BOND)=33.798 E(ANGL)=42.028 | | E(DIHE)=8.624 E(IMPR)=10.439 E(VDW )=37.198 E(ELEC)=44.458 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=3.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1297.377 E(kin)=7206.946 temperature=500.580 | | Etotal =-8504.323 grad(E)=35.994 E(BOND)=2328.380 E(ANGL)=2056.344 | | E(DIHE)=1523.151 E(IMPR)=238.302 E(VDW )=452.031 E(ELEC)=-15154.065 | | E(HARM)=0.000 E(CDIH)=19.203 E(NCS )=0.000 E(NOE )=32.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=447.413 E(kin)=56.773 temperature=3.943 | | Etotal =446.304 grad(E)=0.620 E(BOND)=77.067 E(ANGL)=44.812 | | E(DIHE)=68.477 E(IMPR)=17.156 E(VDW )=107.854 E(ELEC)=278.776 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=6.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1909.058 E(kin)=7188.338 temperature=499.287 | | Etotal =-9097.396 grad(E)=35.157 E(BOND)=2270.619 E(ANGL)=1988.633 | | E(DIHE)=1506.680 E(IMPR)=239.993 E(VDW )=310.419 E(ELEC)=-15453.953 | | E(HARM)=0.000 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=28.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1827.683 E(kin)=7204.618 temperature=500.418 | | Etotal =-9032.301 grad(E)=35.231 E(BOND)=2253.147 E(ANGL)=2026.634 | | E(DIHE)=1523.303 E(IMPR)=249.085 E(VDW )=367.603 E(ELEC)=-15504.817 | | E(HARM)=0.000 E(CDIH)=17.474 E(NCS )=0.000 E(NOE )=35.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.834 E(kin)=51.580 temperature=3.583 | | Etotal =60.970 grad(E)=0.259 E(BOND)=38.288 E(ANGL)=32.138 | | E(DIHE)=9.937 E(IMPR)=7.168 E(VDW )=32.607 E(ELEC)=43.489 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=3.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1318.589 E(kin)=7206.853 temperature=500.573 | | Etotal =-8525.442 grad(E)=35.963 E(BOND)=2325.370 E(ANGL)=2055.156 | | E(DIHE)=1523.157 E(IMPR)=238.733 E(VDW )=448.654 E(ELEC)=-15168.095 | | E(HARM)=0.000 E(CDIH)=19.134 E(NCS )=0.000 E(NOE )=32.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=450.562 E(kin)=56.576 temperature=3.930 | | Etotal =449.525 grad(E)=0.628 E(BOND)=77.316 E(ANGL)=44.755 | | E(DIHE)=67.123 E(IMPR)=17.003 E(VDW )=107.161 E(ELEC)=281.793 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=6.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1752.390 E(kin)=7147.565 temperature=496.455 | | Etotal =-8899.954 grad(E)=35.399 E(BOND)=2273.511 E(ANGL)=2098.678 | | E(DIHE)=1511.438 E(IMPR)=258.665 E(VDW )=335.677 E(ELEC)=-15436.199 | | E(HARM)=0.000 E(CDIH)=21.509 E(NCS )=0.000 E(NOE )=36.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1796.556 E(kin)=7178.451 temperature=498.601 | | Etotal =-8975.007 grad(E)=35.305 E(BOND)=2263.377 E(ANGL)=2073.114 | | E(DIHE)=1512.184 E(IMPR)=244.164 E(VDW )=354.874 E(ELEC)=-15472.763 | | E(HARM)=0.000 E(CDIH)=18.666 E(NCS )=0.000 E(NOE )=31.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.314 E(kin)=40.206 temperature=2.793 | | Etotal =45.052 grad(E)=0.305 E(BOND)=36.450 E(ANGL)=28.169 | | E(DIHE)=4.912 E(IMPR)=5.903 E(VDW )=33.923 E(ELEC)=42.267 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=5.768 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1336.972 E(kin)=7205.761 temperature=500.497 | | Etotal =-8542.733 grad(E)=35.938 E(BOND)=2322.986 E(ANGL)=2055.847 | | E(DIHE)=1522.735 E(IMPR)=238.942 E(VDW )=445.047 E(ELEC)=-15179.813 | | E(HARM)=0.000 E(CDIH)=19.116 E(NCS )=0.000 E(NOE )=32.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=451.349 E(kin)=56.300 temperature=3.911 | | Etotal =449.281 grad(E)=0.631 E(BOND)=77.079 E(ANGL)=44.366 | | E(DIHE)=65.860 E(IMPR)=16.745 E(VDW )=106.823 E(ELEC)=282.586 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=6.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1861.371 E(kin)=7296.796 temperature=506.821 | | Etotal =-9158.167 grad(E)=34.992 E(BOND)=2236.582 E(ANGL)=1986.832 | | E(DIHE)=1474.195 E(IMPR)=255.924 E(VDW )=295.290 E(ELEC)=-15466.351 | | E(HARM)=0.000 E(CDIH)=26.246 E(NCS )=0.000 E(NOE )=33.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1807.960 E(kin)=7215.600 temperature=501.181 | | Etotal =-9023.560 grad(E)=35.295 E(BOND)=2262.264 E(ANGL)=2046.106 | | E(DIHE)=1498.493 E(IMPR)=250.512 E(VDW )=306.328 E(ELEC)=-15437.908 | | E(HARM)=0.000 E(CDIH)=19.356 E(NCS )=0.000 E(NOE )=31.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.279 E(kin)=37.776 temperature=2.624 | | Etotal =59.113 grad(E)=0.255 E(BOND)=40.297 E(ANGL)=28.195 | | E(DIHE)=13.162 E(IMPR)=10.667 E(VDW )=57.836 E(ELEC)=50.390 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=3.005 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1354.416 E(kin)=7206.125 temperature=500.523 | | Etotal =-8560.541 grad(E)=35.914 E(BOND)=2320.737 E(ANGL)=2055.486 | | E(DIHE)=1521.837 E(IMPR)=239.370 E(VDW )=439.909 E(ELEC)=-15189.372 | | E(HARM)=0.000 E(CDIH)=19.125 E(NCS )=0.000 E(NOE )=32.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=451.843 E(kin)=55.755 temperature=3.873 | | Etotal =450.280 grad(E)=0.633 E(BOND)=76.894 E(ANGL)=43.912 | | E(DIHE)=64.840 E(IMPR)=16.704 E(VDW )=108.622 E(ELEC)=281.722 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=6.344 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1899.798 E(kin)=7240.425 temperature=502.905 | | Etotal =-9140.223 grad(E)=34.867 E(BOND)=2280.660 E(ANGL)=2020.373 | | E(DIHE)=1479.043 E(IMPR)=236.388 E(VDW )=256.567 E(ELEC)=-15461.287 | | E(HARM)=0.000 E(CDIH)=22.724 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1881.613 E(kin)=7201.174 temperature=500.179 | | Etotal =-9082.787 grad(E)=35.197 E(BOND)=2251.718 E(ANGL)=2053.984 | | E(DIHE)=1474.749 E(IMPR)=243.945 E(VDW )=308.782 E(ELEC)=-15468.140 | | E(HARM)=0.000 E(CDIH)=22.240 E(NCS )=0.000 E(NOE )=29.936 | | 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)=21.004 E(kin)=47.240 temperature=3.281 | | Etotal =49.425 grad(E)=0.301 E(BOND)=39.895 E(ANGL)=37.917 | | E(DIHE)=6.940 E(IMPR)=7.414 E(VDW )=36.495 E(ELEC)=29.054 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=5.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1373.245 E(kin)=7205.948 temperature=500.510 | | Etotal =-8579.193 grad(E)=35.889 E(BOND)=2318.272 E(ANGL)=2055.432 | | E(DIHE)=1520.155 E(IMPR)=239.534 E(VDW )=435.226 E(ELEC)=-15199.328 | | E(HARM)=0.000 E(CDIH)=19.236 E(NCS )=0.000 E(NOE )=32.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=454.376 E(kin)=55.481 temperature=3.854 | | Etotal =452.760 grad(E)=0.639 E(BOND)=76.957 E(ANGL)=43.713 | | E(DIHE)=64.282 E(IMPR)=16.484 E(VDW )=109.623 E(ELEC)=281.494 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=6.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1889.222 E(kin)=7327.557 temperature=508.957 | | Etotal =-9216.779 grad(E)=34.726 E(BOND)=2276.008 E(ANGL)=1936.467 | | E(DIHE)=1498.348 E(IMPR)=216.532 E(VDW )=320.168 E(ELEC)=-15515.748 | | E(HARM)=0.000 E(CDIH)=16.002 E(NCS )=0.000 E(NOE )=35.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1814.486 E(kin)=7199.414 temperature=500.057 | | Etotal =-9013.900 grad(E)=35.329 E(BOND)=2264.035 E(ANGL)=2059.405 | | E(DIHE)=1479.080 E(IMPR)=230.977 E(VDW )=332.999 E(ELEC)=-15428.705 | | E(HARM)=0.000 E(CDIH)=14.757 E(NCS )=0.000 E(NOE )=33.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.909 E(kin)=64.921 temperature=4.509 | | Etotal =85.803 grad(E)=0.318 E(BOND)=41.401 E(ANGL)=41.118 | | E(DIHE)=12.187 E(IMPR)=8.708 E(VDW )=46.021 E(ELEC)=46.369 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=4.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1388.460 E(kin)=7205.723 temperature=500.495 | | Etotal =-8594.183 grad(E)=35.869 E(BOND)=2316.402 E(ANGL)=2055.569 | | E(DIHE)=1518.739 E(IMPR)=239.239 E(VDW )=431.701 E(ELEC)=-15207.237 | | E(HARM)=0.000 E(CDIH)=19.082 E(NCS )=0.000 E(NOE )=32.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=453.820 E(kin)=55.846 temperature=3.879 | | Etotal =452.181 grad(E)=0.638 E(BOND)=76.650 E(ANGL)=43.633 | | E(DIHE)=63.647 E(IMPR)=16.353 E(VDW )=109.653 E(ELEC)=279.879 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=6.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1914.761 E(kin)=7177.416 temperature=498.529 | | Etotal =-9092.177 grad(E)=35.311 E(BOND)=2295.645 E(ANGL)=2028.218 | | E(DIHE)=1486.313 E(IMPR)=228.428 E(VDW )=361.462 E(ELEC)=-15537.643 | | E(HARM)=0.000 E(CDIH)=13.670 E(NCS )=0.000 E(NOE )=31.730 | | 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)=-1932.834 E(kin)=7199.443 temperature=500.059 | | Etotal =-9132.278 grad(E)=35.207 E(BOND)=2257.896 E(ANGL)=2018.549 | | E(DIHE)=1486.504 E(IMPR)=221.527 E(VDW )=331.004 E(ELEC)=-15499.184 | | E(HARM)=0.000 E(CDIH)=16.677 E(NCS )=0.000 E(NOE )=34.750 | | 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)=20.466 E(kin)=57.069 temperature=3.964 | | Etotal =59.685 grad(E)=0.445 E(BOND)=46.215 E(ANGL)=38.920 | | E(DIHE)=9.611 E(IMPR)=6.111 E(VDW )=30.147 E(ELEC)=24.528 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=7.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1406.606 E(kin)=7205.514 temperature=500.480 | | Etotal =-8612.119 grad(E)=35.847 E(BOND)=2314.452 E(ANGL)=2054.335 | | E(DIHE)=1517.664 E(IMPR)=238.648 E(VDW )=428.344 E(ELEC)=-15216.969 | | E(HARM)=0.000 E(CDIH)=19.001 E(NCS )=0.000 E(NOE )=32.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=456.783 E(kin)=55.899 temperature=3.883 | | Etotal =455.083 grad(E)=0.644 E(BOND)=76.557 E(ANGL)=43.989 | | E(DIHE)=62.869 E(IMPR)=16.427 E(VDW )=109.453 E(ELEC)=280.157 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=6.331 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1809.988 E(kin)=7147.458 temperature=496.448 | | Etotal =-8957.446 grad(E)=35.483 E(BOND)=2275.861 E(ANGL)=2047.016 | | E(DIHE)=1488.034 E(IMPR)=205.926 E(VDW )=307.306 E(ELEC)=-15341.548 | | E(HARM)=0.000 E(CDIH)=16.369 E(NCS )=0.000 E(NOE )=43.591 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.269 E(kin)=7185.805 temperature=499.111 | | Etotal =-9080.074 grad(E)=35.184 E(BOND)=2247.087 E(ANGL)=2015.104 | | E(DIHE)=1486.304 E(IMPR)=227.708 E(VDW )=296.311 E(ELEC)=-15404.472 | | E(HARM)=0.000 E(CDIH)=18.893 E(NCS )=0.000 E(NOE )=32.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.154 E(kin)=51.287 temperature=3.562 | | Etotal =74.659 grad(E)=0.365 E(BOND)=38.021 E(ANGL)=43.188 | | E(DIHE)=7.046 E(IMPR)=6.933 E(VDW )=53.619 E(ELEC)=83.008 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=3.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1422.337 E(kin)=7204.878 temperature=500.436 | | Etotal =-8627.215 grad(E)=35.826 E(BOND)=2312.279 E(ANGL)=2053.070 | | E(DIHE)=1516.653 E(IMPR)=238.295 E(VDW )=424.085 E(ELEC)=-15223.017 | | E(HARM)=0.000 E(CDIH)=18.998 E(NCS )=0.000 E(NOE )=32.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=457.619 E(kin)=55.864 temperature=3.880 | | Etotal =455.452 grad(E)=0.648 E(BOND)=76.552 E(ANGL)=44.506 | | E(DIHE)=62.107 E(IMPR)=16.323 E(VDW )=110.591 E(ELEC)=277.985 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=6.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1903.132 E(kin)=7166.175 temperature=497.748 | | Etotal =-9069.307 grad(E)=35.249 E(BOND)=2268.338 E(ANGL)=2029.701 | | E(DIHE)=1463.123 E(IMPR)=229.893 E(VDW )=331.254 E(ELEC)=-15447.128 | | E(HARM)=0.000 E(CDIH)=21.945 E(NCS )=0.000 E(NOE )=33.567 | | 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)=-1856.414 E(kin)=7210.377 temperature=500.818 | | Etotal =-9066.791 grad(E)=35.134 E(BOND)=2250.784 E(ANGL)=2058.482 | | E(DIHE)=1472.672 E(IMPR)=225.139 E(VDW )=309.350 E(ELEC)=-15436.700 | | E(HARM)=0.000 E(CDIH)=19.526 E(NCS )=0.000 E(NOE )=33.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.736 E(kin)=32.703 temperature=2.271 | | Etotal =48.164 grad(E)=0.180 E(BOND)=40.015 E(ANGL)=35.246 | | E(DIHE)=11.887 E(IMPR)=8.710 E(VDW )=11.320 E(ELEC)=23.870 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=9.473 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1435.902 E(kin)=7205.050 temperature=500.448 | | Etotal =-8640.951 grad(E)=35.804 E(BOND)=2310.357 E(ANGL)=2053.239 | | E(DIHE)=1515.278 E(IMPR)=237.884 E(VDW )=420.500 E(ELEC)=-15229.695 | | E(HARM)=0.000 E(CDIH)=19.014 E(NCS )=0.000 E(NOE )=32.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=456.755 E(kin)=55.296 temperature=3.841 | | Etotal =454.836 grad(E)=0.649 E(BOND)=76.430 E(ANGL)=44.256 | | E(DIHE)=61.642 E(IMPR)=16.301 E(VDW )=110.683 E(ELEC)=276.154 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=6.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1856.046 E(kin)=7222.047 temperature=501.629 | | Etotal =-9078.092 grad(E)=35.174 E(BOND)=2274.757 E(ANGL)=2017.620 | | E(DIHE)=1472.453 E(IMPR)=251.714 E(VDW )=274.033 E(ELEC)=-15402.409 | | E(HARM)=0.000 E(CDIH)=17.099 E(NCS )=0.000 E(NOE )=16.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1858.999 E(kin)=7193.969 temperature=499.678 | | Etotal =-9052.968 grad(E)=35.142 E(BOND)=2253.754 E(ANGL)=2060.193 | | E(DIHE)=1470.189 E(IMPR)=239.686 E(VDW )=310.001 E(ELEC)=-15434.040 | | E(HARM)=0.000 E(CDIH)=19.217 E(NCS )=0.000 E(NOE )=28.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.613 E(kin)=39.786 temperature=2.763 | | Etotal =42.719 grad(E)=0.235 E(BOND)=36.291 E(ANGL)=35.217 | | E(DIHE)=9.472 E(IMPR)=4.945 E(VDW )=34.328 E(ELEC)=31.079 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=5.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1448.723 E(kin)=7204.714 temperature=500.425 | | Etotal =-8653.437 grad(E)=35.784 E(BOND)=2308.642 E(ANGL)=2053.450 | | E(DIHE)=1513.912 E(IMPR)=237.939 E(VDW )=417.151 E(ELEC)=-15235.887 | | E(HARM)=0.000 E(CDIH)=19.021 E(NCS )=0.000 E(NOE )=32.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=455.613 E(kin)=54.923 temperature=3.815 | | Etotal =453.487 grad(E)=0.651 E(BOND)=76.148 E(ANGL)=44.025 | | E(DIHE)=61.213 E(IMPR)=16.078 E(VDW )=110.788 E(ELEC)=274.238 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=6.419 | | 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 580081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1803.724 E(kin)=7231.791 temperature=502.305 | | Etotal =-9035.515 grad(E)=35.114 E(BOND)=2261.262 E(ANGL)=1984.047 | | E(DIHE)=1479.704 E(IMPR)=224.984 E(VDW )=196.913 E(ELEC)=-15242.947 | | E(HARM)=0.000 E(CDIH)=26.428 E(NCS )=0.000 E(NOE )=34.093 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1818.638 E(kin)=7192.394 temperature=499.569 | | Etotal =-9011.032 grad(E)=35.208 E(BOND)=2243.501 E(ANGL)=2026.522 | | E(DIHE)=1483.357 E(IMPR)=236.556 E(VDW )=229.301 E(ELEC)=-15280.577 | | E(HARM)=0.000 E(CDIH)=18.380 E(NCS )=0.000 E(NOE )=31.929 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.784 E(kin)=38.543 temperature=2.677 | | Etotal =46.705 grad(E)=0.242 E(BOND)=46.230 E(ANGL)=33.673 | | E(DIHE)=12.677 E(IMPR)=8.200 E(VDW )=22.804 E(ELEC)=56.813 | | E(HARM)=0.000 E(CDIH)=6.731 E(NCS )=0.000 E(NOE )=7.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1459.603 E(kin)=7204.352 temperature=500.400 | | Etotal =-8663.954 grad(E)=35.767 E(BOND)=2306.726 E(ANGL)=2052.658 | | E(DIHE)=1513.013 E(IMPR)=237.898 E(VDW )=411.626 E(ELEC)=-15237.202 | | E(HARM)=0.000 E(CDIH)=19.002 E(NCS )=0.000 E(NOE )=32.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=453.228 E(kin)=54.551 temperature=3.789 | | Etotal =450.906 grad(E)=0.650 E(BOND)=76.237 E(ANGL)=43.992 | | E(DIHE)=60.566 E(IMPR)=15.904 E(VDW )=113.735 E(ELEC)=270.456 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=6.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1874.279 E(kin)=7154.435 temperature=496.932 | | Etotal =-9028.714 grad(E)=35.219 E(BOND)=2283.925 E(ANGL)=2043.253 | | E(DIHE)=1477.546 E(IMPR)=245.995 E(VDW )=294.713 E(ELEC)=-15417.731 | | E(HARM)=0.000 E(CDIH)=14.118 E(NCS )=0.000 E(NOE )=29.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1850.357 E(kin)=7205.344 temperature=500.468 | | Etotal =-9055.702 grad(E)=35.173 E(BOND)=2250.416 E(ANGL)=2050.144 | | E(DIHE)=1482.468 E(IMPR)=226.848 E(VDW )=225.904 E(ELEC)=-15338.605 | | E(HARM)=0.000 E(CDIH)=21.008 E(NCS )=0.000 E(NOE )=26.115 | | 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)=30.838 E(kin)=43.586 temperature=3.027 | | Etotal =48.364 grad(E)=0.215 E(BOND)=34.439 E(ANGL)=36.198 | | E(DIHE)=3.015 E(IMPR)=8.939 E(VDW )=28.039 E(ELEC)=40.496 | | E(HARM)=0.000 E(CDIH)=4.747 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 1750 steps ----------------------------- | E(kin)+E(total)=-1470.767 E(kin)=7204.380 temperature=500.402 | | Etotal =-8675.147 grad(E)=35.750 E(BOND)=2305.117 E(ANGL)=2052.586 | | E(DIHE)=1512.140 E(IMPR)=237.582 E(VDW )=406.320 E(ELEC)=-15240.099 | | E(HARM)=0.000 E(CDIH)=19.059 E(NCS )=0.000 E(NOE )=32.147 | | 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 1750 steps ----------------------- | E(kin)+E(total)=451.455 E(kin)=54.269 temperature=3.769 | | Etotal =449.259 grad(E)=0.649 E(BOND)=75.946 E(ANGL)=43.790 | | E(DIHE)=59.913 E(IMPR)=15.855 E(VDW )=116.387 E(ELEC)=267.187 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=6.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1937.761 E(kin)=7305.358 temperature=507.415 | | Etotal =-9243.119 grad(E)=34.539 E(BOND)=2255.194 E(ANGL)=1941.202 | | E(DIHE)=1502.500 E(IMPR)=234.065 E(VDW )=166.932 E(ELEC)=-15396.811 | | E(HARM)=0.000 E(CDIH)=16.133 E(NCS )=0.000 E(NOE )=37.667 | | 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)=-1844.410 E(kin)=7209.062 temperature=500.727 | | Etotal =-9053.472 grad(E)=35.200 E(BOND)=2252.069 E(ANGL)=2055.826 | | E(DIHE)=1486.511 E(IMPR)=241.919 E(VDW )=237.345 E(ELEC)=-15379.289 | | E(HARM)=0.000 E(CDIH)=17.426 E(NCS )=0.000 E(NOE )=34.720 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.890 E(kin)=46.103 temperature=3.202 | | Etotal =66.059 grad(E)=0.254 E(BOND)=34.443 E(ANGL)=37.172 | | E(DIHE)=7.488 E(IMPR)=10.477 E(VDW )=32.610 E(ELEC)=27.323 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=3.796 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1481.146 E(kin)=7204.510 temperature=500.411 | | Etotal =-8685.656 grad(E)=35.735 E(BOND)=2303.643 E(ANGL)=2052.676 | | E(DIHE)=1511.429 E(IMPR)=237.703 E(VDW )=401.626 E(ELEC)=-15243.965 | | E(HARM)=0.000 E(CDIH)=19.014 E(NCS )=0.000 E(NOE )=32.219 | | 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 1800 steps ----------------------- | E(kin)+E(total)=449.395 E(kin)=54.064 temperature=3.755 | | Etotal =447.453 grad(E)=0.648 E(BOND)=75.608 E(ANGL)=43.623 | | E(DIHE)=59.238 E(IMPR)=15.746 E(VDW )=118.196 E(ELEC)=264.480 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=6.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1917.452 E(kin)=7153.940 temperature=496.898 | | Etotal =-9071.392 grad(E)=34.781 E(BOND)=2266.438 E(ANGL)=2061.523 | | E(DIHE)=1488.170 E(IMPR)=234.414 E(VDW )=227.741 E(ELEC)=-15398.458 | | E(HARM)=0.000 E(CDIH)=16.259 E(NCS )=0.000 E(NOE )=32.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1928.400 E(kin)=7192.869 temperature=499.602 | | Etotal =-9121.270 grad(E)=35.093 E(BOND)=2237.595 E(ANGL)=2026.993 | | E(DIHE)=1489.000 E(IMPR)=233.270 E(VDW )=228.143 E(ELEC)=-15386.948 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=33.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.081 E(kin)=46.699 temperature=3.244 | | Etotal =48.528 grad(E)=0.287 E(BOND)=43.787 E(ANGL)=34.741 | | E(DIHE)=10.233 E(IMPR)=5.230 E(VDW )=30.861 E(ELEC)=26.133 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=4.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1493.234 E(kin)=7204.195 temperature=500.389 | | Etotal =-8697.429 grad(E)=35.718 E(BOND)=2301.858 E(ANGL)=2051.982 | | E(DIHE)=1510.822 E(IMPR)=237.583 E(VDW )=396.937 E(ELEC)=-15247.830 | | E(HARM)=0.000 E(CDIH)=18.958 E(NCS )=0.000 E(NOE )=32.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=449.187 E(kin)=53.912 temperature=3.745 | | Etotal =447.053 grad(E)=0.649 E(BOND)=75.688 E(ANGL)=43.607 | | E(DIHE)=58.570 E(IMPR)=15.573 E(VDW )=120.041 E(ELEC)=261.945 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=6.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1906.106 E(kin)=7203.990 temperature=500.374 | | Etotal =-9110.096 grad(E)=35.448 E(BOND)=2272.852 E(ANGL)=1995.998 | | E(DIHE)=1490.336 E(IMPR)=249.228 E(VDW )=245.260 E(ELEC)=-15408.694 | | E(HARM)=0.000 E(CDIH)=18.840 E(NCS )=0.000 E(NOE )=26.085 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.750 E(kin)=7199.883 temperature=500.089 | | Etotal =-9104.633 grad(E)=35.147 E(BOND)=2249.170 E(ANGL)=2020.888 | | E(DIHE)=1487.993 E(IMPR)=240.822 E(VDW )=228.817 E(ELEC)=-15379.598 | | E(HARM)=0.000 E(CDIH)=15.032 E(NCS )=0.000 E(NOE )=32.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.250 E(kin)=52.187 temperature=3.625 | | Etotal =54.272 grad(E)=0.401 E(BOND)=31.708 E(ANGL)=37.627 | | E(DIHE)=4.531 E(IMPR)=6.065 E(VDW )=12.159 E(ELEC)=23.999 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=5.922 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1504.063 E(kin)=7204.082 temperature=500.381 | | Etotal =-8708.145 grad(E)=35.703 E(BOND)=2300.472 E(ANGL)=2051.163 | | E(DIHE)=1510.222 E(IMPR)=237.668 E(VDW )=392.513 E(ELEC)=-15251.297 | | E(HARM)=0.000 E(CDIH)=18.855 E(NCS )=0.000 E(NOE )=32.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=448.114 E(kin)=53.871 temperature=3.742 | | Etotal =446.008 grad(E)=0.650 E(BOND)=75.336 E(ANGL)=43.744 | | E(DIHE)=57.914 E(IMPR)=15.406 E(VDW )=121.486 E(ELEC)=259.364 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=6.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1872.752 E(kin)=7089.879 temperature=492.449 | | Etotal =-8962.631 grad(E)=35.964 E(BOND)=2282.556 E(ANGL)=2105.867 | | E(DIHE)=1472.402 E(IMPR)=242.669 E(VDW )=257.458 E(ELEC)=-15379.394 | | E(HARM)=0.000 E(CDIH)=22.144 E(NCS )=0.000 E(NOE )=33.666 | | 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)=-1907.873 E(kin)=7193.446 temperature=499.642 | | Etotal =-9101.319 grad(E)=35.197 E(BOND)=2251.331 E(ANGL)=2037.329 | | E(DIHE)=1476.765 E(IMPR)=243.320 E(VDW )=252.624 E(ELEC)=-15407.414 | | E(HARM)=0.000 E(CDIH)=16.452 E(NCS )=0.000 E(NOE )=28.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.188 E(kin)=50.236 temperature=3.489 | | Etotal =54.802 grad(E)=0.409 E(BOND)=34.985 E(ANGL)=41.910 | | E(DIHE)=8.452 E(IMPR)=5.596 E(VDW )=20.017 E(ELEC)=22.855 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=5.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1514.418 E(kin)=7203.809 temperature=500.362 | | Etotal =-8718.227 grad(E)=35.690 E(BOND)=2299.212 E(ANGL)=2050.809 | | E(DIHE)=1509.364 E(IMPR)=237.813 E(VDW )=388.926 E(ELEC)=-15255.300 | | E(HARM)=0.000 E(CDIH)=18.793 E(NCS )=0.000 E(NOE )=32.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=446.921 E(kin)=53.808 temperature=3.737 | | Etotal =444.704 grad(E)=0.650 E(BOND)=74.978 E(ANGL)=43.752 | | E(DIHE)=57.427 E(IMPR)=15.260 E(VDW )=121.982 E(ELEC)=257.230 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=6.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1872.385 E(kin)=7164.821 temperature=497.654 | | Etotal =-9037.206 grad(E)=35.525 E(BOND)=2259.820 E(ANGL)=2046.163 | | E(DIHE)=1497.117 E(IMPR)=201.244 E(VDW )=306.904 E(ELEC)=-15389.793 | | E(HARM)=0.000 E(CDIH)=13.881 E(NCS )=0.000 E(NOE )=27.459 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1858.862 E(kin)=7199.394 temperature=500.055 | | Etotal =-9058.256 grad(E)=35.288 E(BOND)=2261.896 E(ANGL)=2051.471 | | E(DIHE)=1480.364 E(IMPR)=227.297 E(VDW )=275.343 E(ELEC)=-15401.607 | | E(HARM)=0.000 E(CDIH)=17.312 E(NCS )=0.000 E(NOE )=29.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.498 E(kin)=54.641 temperature=3.795 | | Etotal =58.560 grad(E)=0.435 E(BOND)=37.574 E(ANGL)=35.335 | | E(DIHE)=9.559 E(IMPR)=12.776 E(VDW )=18.440 E(ELEC)=20.867 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=3.036 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1523.029 E(kin)=7203.699 temperature=500.354 | | Etotal =-8726.727 grad(E)=35.680 E(BOND)=2298.279 E(ANGL)=2050.825 | | E(DIHE)=1508.639 E(IMPR)=237.550 E(VDW )=386.087 E(ELEC)=-15258.958 | | E(HARM)=0.000 E(CDIH)=18.756 E(NCS )=0.000 E(NOE )=32.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=444.578 E(kin)=53.833 temperature=3.739 | | Etotal =442.404 grad(E)=0.649 E(BOND)=74.501 E(ANGL)=43.562 | | E(DIHE)=56.905 E(IMPR)=15.291 E(VDW )=121.780 E(ELEC)=255.040 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=6.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : 0.00212 -0.03135 0.00639 ang. mom. [amu A/ps] : -9855.81537 105386.07853-338389.17473 kin. ener. [Kcal/mol] : 0.29673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 582956 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)=-705.438 E(kin)=7241.434 temperature=502.975 | | Etotal =-7946.872 grad(E)=34.970 E(BOND)=2214.884 E(ANGL)=2102.857 | | E(DIHE)=2495.196 E(IMPR)=281.741 E(VDW )=306.904 E(ELEC)=-15389.793 | | E(HARM)=0.000 E(CDIH)=13.881 E(NCS )=0.000 E(NOE )=27.459 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-799.495 E(kin)=7139.442 temperature=495.891 | | Etotal =-7938.936 grad(E)=36.073 E(BOND)=2336.289 E(ANGL)=2072.051 | | E(DIHE)=2323.967 E(IMPR)=285.493 E(VDW )=216.510 E(ELEC)=-15214.266 | | E(HARM)=0.000 E(CDIH)=16.053 E(NCS )=0.000 E(NOE )=24.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-764.985 E(kin)=7210.721 temperature=500.842 | | Etotal =-7975.705 grad(E)=35.744 E(BOND)=2321.155 E(ANGL)=2070.881 | | E(DIHE)=2361.156 E(IMPR)=281.148 E(VDW )=239.811 E(ELEC)=-15300.132 | | E(HARM)=0.000 E(CDIH)=19.188 E(NCS )=0.000 E(NOE )=31.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.603 E(kin)=60.722 temperature=4.218 | | Etotal =74.242 grad(E)=0.312 E(BOND)=42.531 E(ANGL)=37.951 | | E(DIHE)=48.930 E(IMPR)=4.045 E(VDW )=30.117 E(ELEC)=59.682 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=6.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-822.483 E(kin)=7216.973 temperature=501.276 | | Etotal =-8039.456 grad(E)=35.599 E(BOND)=2268.704 E(ANGL)=2088.396 | | E(DIHE)=2310.786 E(IMPR)=278.521 E(VDW )=310.429 E(ELEC)=-15353.445 | | E(HARM)=0.000 E(CDIH)=18.215 E(NCS )=0.000 E(NOE )=38.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-881.802 E(kin)=7201.898 temperature=500.229 | | Etotal =-8083.700 grad(E)=35.666 E(BOND)=2306.866 E(ANGL)=2059.679 | | E(DIHE)=2314.210 E(IMPR)=273.082 E(VDW )=222.529 E(ELEC)=-15311.160 | | E(HARM)=0.000 E(CDIH)=17.216 E(NCS )=0.000 E(NOE )=33.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.942 E(kin)=60.852 temperature=4.227 | | Etotal =65.991 grad(E)=0.242 E(BOND)=39.588 E(ANGL)=28.972 | | E(DIHE)=13.563 E(IMPR)=8.363 E(VDW )=76.937 E(ELEC)=78.320 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=4.567 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-823.393 E(kin)=7206.309 temperature=500.536 | | Etotal =-8029.703 grad(E)=35.705 E(BOND)=2314.011 E(ANGL)=2065.280 | | E(DIHE)=2337.683 E(IMPR)=277.115 E(VDW )=231.170 E(ELEC)=-15305.646 | | E(HARM)=0.000 E(CDIH)=18.202 E(NCS )=0.000 E(NOE )=32.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=75.962 E(kin)=60.947 temperature=4.233 | | Etotal =88.595 grad(E)=0.282 E(BOND)=41.703 E(ANGL)=34.223 | | E(DIHE)=42.895 E(IMPR)=7.708 E(VDW )=59.058 E(ELEC)=69.846 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=5.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-961.280 E(kin)=7252.432 temperature=503.739 | | Etotal =-8213.711 grad(E)=35.285 E(BOND)=2331.328 E(ANGL)=1990.281 | | E(DIHE)=2315.960 E(IMPR)=263.167 E(VDW )=400.301 E(ELEC)=-15576.932 | | E(HARM)=0.000 E(CDIH)=19.633 E(NCS )=0.000 E(NOE )=42.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-826.938 E(kin)=7217.109 temperature=501.286 | | Etotal =-8044.047 grad(E)=35.719 E(BOND)=2326.730 E(ANGL)=2053.055 | | E(DIHE)=2318.961 E(IMPR)=271.262 E(VDW )=369.114 E(ELEC)=-15436.796 | | E(HARM)=0.000 E(CDIH)=18.009 E(NCS )=0.000 E(NOE )=35.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.048 E(kin)=58.963 temperature=4.095 | | Etotal =104.770 grad(E)=0.279 E(BOND)=40.948 E(ANGL)=33.716 | | E(DIHE)=9.719 E(IMPR)=8.239 E(VDW )=47.871 E(ELEC)=133.190 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=7.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-824.575 E(kin)=7209.909 temperature=500.786 | | Etotal =-8034.484 grad(E)=35.710 E(BOND)=2318.250 E(ANGL)=2061.205 | | E(DIHE)=2331.442 E(IMPR)=275.164 E(VDW )=277.151 E(ELEC)=-15349.362 | | E(HARM)=0.000 E(CDIH)=18.137 E(NCS )=0.000 E(NOE )=33.528 | | 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 150 steps ----------------------- | E(kin)+E(total)=76.009 E(kin)=60.507 temperature=4.203 | | Etotal =94.537 grad(E)=0.281 E(BOND)=41.884 E(ANGL)=34.539 | | E(DIHE)=36.552 E(IMPR)=8.358 E(VDW )=85.543 E(ELEC)=113.964 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=6.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-933.765 E(kin)=7203.435 temperature=500.336 | | Etotal =-8137.201 grad(E)=35.312 E(BOND)=2262.072 E(ANGL)=2015.600 | | E(DIHE)=2312.488 E(IMPR)=306.926 E(VDW )=238.069 E(ELEC)=-15318.880 | | E(HARM)=0.000 E(CDIH)=20.365 E(NCS )=0.000 E(NOE )=26.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-959.628 E(kin)=7194.044 temperature=499.684 | | Etotal =-8153.672 grad(E)=35.513 E(BOND)=2302.194 E(ANGL)=2077.400 | | E(DIHE)=2310.935 E(IMPR)=292.013 E(VDW )=324.354 E(ELEC)=-15512.278 | | E(HARM)=0.000 E(CDIH)=20.807 E(NCS )=0.000 E(NOE )=30.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.425 E(kin)=49.542 temperature=3.441 | | Etotal =67.026 grad(E)=0.332 E(BOND)=35.396 E(ANGL)=46.150 | | E(DIHE)=13.453 E(IMPR)=8.722 E(VDW )=51.670 E(ELEC)=73.386 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=4.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-858.338 E(kin)=7205.943 temperature=500.510 | | Etotal =-8064.281 grad(E)=35.660 E(BOND)=2314.236 E(ANGL)=2065.254 | | E(DIHE)=2326.316 E(IMPR)=279.376 E(VDW )=288.952 E(ELEC)=-15390.091 | | E(HARM)=0.000 E(CDIH)=18.805 E(NCS )=0.000 E(NOE )=32.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.188 E(kin)=58.367 temperature=4.054 | | Etotal =102.419 grad(E)=0.307 E(BOND)=40.954 E(ANGL)=38.423 | | E(DIHE)=33.558 E(IMPR)=11.164 E(VDW )=81.077 E(ELEC)=126.743 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=6.331 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.01598 0.04459 -0.03606 ang. mom. [amu A/ps] : 184561.94994 10077.20594-419064.60100 kin. ener. [Kcal/mol] : 1.02276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-1202.912 E(kin)=6794.521 temperature=471.934 | | Etotal =-7997.434 grad(E)=34.812 E(BOND)=2219.612 E(ANGL)=2075.056 | | E(DIHE)=2312.488 E(IMPR)=429.697 E(VDW )=238.069 E(ELEC)=-15318.880 | | E(HARM)=0.000 E(CDIH)=20.365 E(NCS )=0.000 E(NOE )=26.159 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1496.930 E(kin)=6897.355 temperature=479.076 | | Etotal =-8394.285 grad(E)=34.543 E(BOND)=2199.485 E(ANGL)=1941.511 | | E(DIHE)=2314.355 E(IMPR)=331.417 E(VDW )=318.337 E(ELEC)=-15549.961 | | E(HARM)=0.000 E(CDIH)=16.722 E(NCS )=0.000 E(NOE )=33.849 | | 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)=-1361.225 E(kin)=6877.620 temperature=477.705 | | Etotal =-8238.846 grad(E)=35.183 E(BOND)=2250.305 E(ANGL)=1997.405 | | E(DIHE)=2304.672 E(IMPR)=350.681 E(VDW )=280.490 E(ELEC)=-15469.047 | | E(HARM)=0.000 E(CDIH)=17.461 E(NCS )=0.000 E(NOE )=29.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.180 E(kin)=54.481 temperature=3.784 | | Etotal =111.875 grad(E)=0.362 E(BOND)=52.369 E(ANGL)=46.161 | | E(DIHE)=10.760 E(IMPR)=26.472 E(VDW )=39.725 E(ELEC)=61.158 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=5.061 | | 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 584409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1517.058 E(kin)=6859.812 temperature=476.468 | | Etotal =-8376.869 grad(E)=34.884 E(BOND)=2270.052 E(ANGL)=1931.106 | | E(DIHE)=2336.607 E(IMPR)=302.422 E(VDW )=267.454 E(ELEC)=-15535.489 | | E(HARM)=0.000 E(CDIH)=20.308 E(NCS )=0.000 E(NOE )=30.670 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1528.370 E(kin)=6840.313 temperature=475.114 | | Etotal =-8368.683 grad(E)=34.923 E(BOND)=2229.816 E(ANGL)=1950.179 | | E(DIHE)=2322.273 E(IMPR)=314.448 E(VDW )=280.854 E(ELEC)=-15516.401 | | E(HARM)=0.000 E(CDIH)=16.233 E(NCS )=0.000 E(NOE )=33.915 | | 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)=18.708 E(kin)=44.723 temperature=3.106 | | Etotal =44.439 grad(E)=0.178 E(BOND)=40.601 E(ANGL)=25.196 | | E(DIHE)=9.019 E(IMPR)=6.960 E(VDW )=25.581 E(ELEC)=29.012 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=4.396 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1444.798 E(kin)=6858.967 temperature=476.410 | | Etotal =-8303.764 grad(E)=35.053 E(BOND)=2240.061 E(ANGL)=1973.792 | | E(DIHE)=2313.473 E(IMPR)=332.565 E(VDW )=280.672 E(ELEC)=-15492.724 | | E(HARM)=0.000 E(CDIH)=16.847 E(NCS )=0.000 E(NOE )=31.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.065 E(kin)=53.218 temperature=3.696 | | Etotal =107.051 grad(E)=0.314 E(BOND)=47.963 E(ANGL)=44.050 | | E(DIHE)=13.267 E(IMPR)=26.510 E(VDW )=33.410 E(ELEC)=53.400 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=5.297 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1683.150 E(kin)=6841.619 temperature=475.205 | | Etotal =-8524.768 grad(E)=34.689 E(BOND)=2296.227 E(ANGL)=1935.730 | | E(DIHE)=2303.774 E(IMPR)=346.188 E(VDW )=321.388 E(ELEC)=-15770.027 | | E(HARM)=0.000 E(CDIH)=22.726 E(NCS )=0.000 E(NOE )=19.225 | | 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)=-1605.285 E(kin)=6859.118 temperature=476.420 | | Etotal =-8464.404 grad(E)=34.899 E(BOND)=2226.148 E(ANGL)=1957.413 | | E(DIHE)=2315.663 E(IMPR)=316.942 E(VDW )=320.338 E(ELEC)=-15648.683 | | E(HARM)=0.000 E(CDIH)=17.415 E(NCS )=0.000 E(NOE )=30.360 | | 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)=57.380 E(kin)=38.206 temperature=2.654 | | Etotal =63.831 grad(E)=0.189 E(BOND)=37.057 E(ANGL)=32.719 | | E(DIHE)=15.120 E(IMPR)=14.892 E(VDW )=22.684 E(ELEC)=69.958 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=5.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1498.294 E(kin)=6859.017 temperature=476.413 | | Etotal =-8357.311 grad(E)=35.002 E(BOND)=2235.423 E(ANGL)=1968.332 | | E(DIHE)=2314.203 E(IMPR)=327.357 E(VDW )=293.894 E(ELEC)=-15544.711 | | E(HARM)=0.000 E(CDIH)=17.036 E(NCS )=0.000 E(NOE )=31.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.479 E(kin)=48.730 temperature=3.385 | | Etotal =121.378 grad(E)=0.288 E(BOND)=45.104 E(ANGL)=41.353 | | E(DIHE)=13.950 E(IMPR)=24.427 E(VDW )=35.572 E(ELEC)=94.539 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=5.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1749.784 E(kin)=6861.669 temperature=476.597 | | Etotal =-8611.453 grad(E)=34.318 E(BOND)=2227.679 E(ANGL)=1887.034 | | E(DIHE)=2328.889 E(IMPR)=322.673 E(VDW )=305.486 E(ELEC)=-15735.837 | | E(HARM)=0.000 E(CDIH)=19.045 E(NCS )=0.000 E(NOE )=33.579 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1739.351 E(kin)=6847.105 temperature=475.586 | | Etotal =-8586.456 grad(E)=34.746 E(BOND)=2215.214 E(ANGL)=1953.372 | | E(DIHE)=2314.202 E(IMPR)=324.966 E(VDW )=397.883 E(ELEC)=-15840.891 | | E(HARM)=0.000 E(CDIH)=14.904 E(NCS )=0.000 E(NOE )=33.894 | | 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)=26.911 E(kin)=38.662 temperature=2.685 | | Etotal =39.962 grad(E)=0.230 E(BOND)=28.252 E(ANGL)=37.445 | | E(DIHE)=7.723 E(IMPR)=10.621 E(VDW )=50.915 E(ELEC)=53.937 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=4.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1558.558 E(kin)=6856.039 temperature=476.206 | | Etotal =-8414.597 grad(E)=34.938 E(BOND)=2230.371 E(ANGL)=1964.592 | | E(DIHE)=2314.203 E(IMPR)=326.759 E(VDW )=319.891 E(ELEC)=-15618.756 | | E(HARM)=0.000 E(CDIH)=16.503 E(NCS )=0.000 E(NOE )=31.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.657 E(kin)=46.704 temperature=3.244 | | Etotal =145.924 grad(E)=0.296 E(BOND)=42.449 E(ANGL)=40.927 | | E(DIHE)=12.683 E(IMPR)=21.836 E(VDW )=60.205 E(ELEC)=154.527 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=5.318 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.01165 0.07860 -0.02452 ang. mom. [amu A/ps] : 56965.25333 -91909.67514 222764.00243 kin. ener. [Kcal/mol] : 1.99569 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-1978.774 E(kin)=6488.293 temperature=450.664 | | Etotal =-8467.067 grad(E)=33.909 E(BOND)=2186.039 E(ANGL)=1943.990 | | E(DIHE)=2328.889 E(IMPR)=451.743 E(VDW )=305.486 E(ELEC)=-15735.837 | | E(HARM)=0.000 E(CDIH)=19.045 E(NCS )=0.000 E(NOE )=33.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2301.683 E(kin)=6463.302 temperature=448.928 | | Etotal =-8764.986 grad(E)=33.187 E(BOND)=2087.963 E(ANGL)=1893.745 | | E(DIHE)=2288.132 E(IMPR)=358.835 E(VDW )=220.377 E(ELEC)=-15664.604 | | E(HARM)=0.000 E(CDIH)=16.267 E(NCS )=0.000 E(NOE )=34.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.462 E(kin)=6516.785 temperature=452.643 | | Etotal =-8679.247 grad(E)=33.549 E(BOND)=2100.565 E(ANGL)=1929.261 | | E(DIHE)=2301.616 E(IMPR)=381.151 E(VDW )=300.454 E(ELEC)=-15739.861 | | E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=34.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.480 E(kin)=46.609 temperature=3.237 | | Etotal =107.206 grad(E)=0.262 E(BOND)=43.959 E(ANGL)=42.268 | | E(DIHE)=10.400 E(IMPR)=23.039 E(VDW )=33.589 E(ELEC)=29.273 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=2.198 | | 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 585459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2393.651 E(kin)=6390.820 temperature=443.893 | | Etotal =-8784.471 grad(E)=33.763 E(BOND)=2134.733 E(ANGL)=1861.752 | | E(DIHE)=2289.480 E(IMPR)=342.162 E(VDW )=208.168 E(ELEC)=-15668.368 | | E(HARM)=0.000 E(CDIH)=20.998 E(NCS )=0.000 E(NOE )=26.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2315.876 E(kin)=6489.811 temperature=450.769 | | Etotal =-8805.687 grad(E)=33.397 E(BOND)=2085.916 E(ANGL)=1859.178 | | E(DIHE)=2291.092 E(IMPR)=342.729 E(VDW )=188.114 E(ELEC)=-15623.559 | | E(HARM)=0.000 E(CDIH)=18.209 E(NCS )=0.000 E(NOE )=32.635 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.166 E(kin)=54.542 temperature=3.788 | | Etotal =72.369 grad(E)=0.388 E(BOND)=41.840 E(ANGL)=40.758 | | E(DIHE)=8.384 E(IMPR)=12.328 E(VDW )=24.003 E(ELEC)=31.740 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=4.810 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2239.169 E(kin)=6503.298 temperature=451.706 | | Etotal =-8742.467 grad(E)=33.473 E(BOND)=2093.240 E(ANGL)=1894.220 | | E(DIHE)=2296.354 E(IMPR)=361.940 E(VDW )=244.284 E(ELEC)=-15681.710 | | E(HARM)=0.000 E(CDIH)=15.543 E(NCS )=0.000 E(NOE )=33.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.564 E(kin)=52.493 temperature=3.646 | | Etotal =111.184 grad(E)=0.340 E(BOND)=43.533 E(ANGL)=54.330 | | E(DIHE)=10.813 E(IMPR)=26.654 E(VDW )=63.303 E(ELEC)=65.679 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2427.221 E(kin)=6589.366 temperature=457.684 | | Etotal =-9016.587 grad(E)=33.068 E(BOND)=2044.847 E(ANGL)=1826.440 | | E(DIHE)=2282.411 E(IMPR)=338.208 E(VDW )=383.440 E(ELEC)=-15931.203 | | E(HARM)=0.000 E(CDIH)=20.881 E(NCS )=0.000 E(NOE )=18.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2390.632 E(kin)=6487.204 temperature=450.588 | | Etotal =-8877.836 grad(E)=33.279 E(BOND)=2083.066 E(ANGL)=1847.507 | | E(DIHE)=2284.094 E(IMPR)=348.907 E(VDW )=266.201 E(ELEC)=-15756.520 | | E(HARM)=0.000 E(CDIH)=17.871 E(NCS )=0.000 E(NOE )=31.038 | | 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)=19.575 E(kin)=51.276 temperature=3.562 | | Etotal =56.193 grad(E)=0.340 E(BOND)=44.759 E(ANGL)=30.859 | | E(DIHE)=6.121 E(IMPR)=6.432 E(VDW )=53.715 E(ELEC)=78.964 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=5.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2289.657 E(kin)=6497.933 temperature=451.333 | | Etotal =-8787.590 grad(E)=33.409 E(BOND)=2089.849 E(ANGL)=1878.649 | | E(DIHE)=2292.267 E(IMPR)=357.596 E(VDW )=251.589 E(ELEC)=-15706.647 | | E(HARM)=0.000 E(CDIH)=16.319 E(NCS )=0.000 E(NOE )=32.787 | | 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 150 steps ----------------------- | E(kin)+E(total)=117.574 E(kin)=52.640 temperature=3.656 | | Etotal =115.612 grad(E)=0.352 E(BOND)=44.206 E(ANGL)=52.633 | | E(DIHE)=11.128 E(IMPR)=22.916 E(VDW )=61.156 E(ELEC)=78.727 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=4.666 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2477.131 E(kin)=6384.137 temperature=443.429 | | Etotal =-8861.269 grad(E)=33.722 E(BOND)=2139.847 E(ANGL)=1870.848 | | E(DIHE)=2313.222 E(IMPR)=329.092 E(VDW )=330.496 E(ELEC)=-15889.254 | | E(HARM)=0.000 E(CDIH)=14.895 E(NCS )=0.000 E(NOE )=29.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2479.734 E(kin)=6481.010 temperature=450.158 | | Etotal =-8960.744 grad(E)=33.153 E(BOND)=2080.190 E(ANGL)=1841.831 | | E(DIHE)=2313.578 E(IMPR)=350.476 E(VDW )=379.287 E(ELEC)=-15971.594 | | E(HARM)=0.000 E(CDIH)=16.996 E(NCS )=0.000 E(NOE )=28.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.500 E(kin)=44.463 temperature=3.088 | | Etotal =42.516 grad(E)=0.199 E(BOND)=36.747 E(ANGL)=28.443 | | E(DIHE)=8.349 E(IMPR)=15.313 E(VDW )=24.697 E(ELEC)=51.356 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=4.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2337.176 E(kin)=6493.702 temperature=451.039 | | Etotal =-8830.879 grad(E)=33.345 E(BOND)=2087.434 E(ANGL)=1869.444 | | E(DIHE)=2297.595 E(IMPR)=355.816 E(VDW )=283.514 E(ELEC)=-15772.884 | | E(HARM)=0.000 E(CDIH)=16.488 E(NCS )=0.000 E(NOE )=31.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.187 E(kin)=51.246 temperature=3.559 | | Etotal =126.878 grad(E)=0.339 E(BOND)=42.670 E(ANGL)=50.339 | | E(DIHE)=13.981 E(IMPR)=21.494 E(VDW )=77.556 E(ELEC)=135.903 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=4.882 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : 0.09551 0.01714 -0.03634 ang. mom. [amu A/ps] : 16848.51224 -75425.79477-133595.71070 kin. ener. [Kcal/mol] : 3.09874 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-2629.545 E(kin)=6086.124 temperature=422.730 | | Etotal =-8715.669 grad(E)=33.414 E(BOND)=2100.906 E(ANGL)=1923.752 | | E(DIHE)=2313.222 E(IMPR)=460.728 E(VDW )=330.496 E(ELEC)=-15889.254 | | E(HARM)=0.000 E(CDIH)=14.895 E(NCS )=0.000 E(NOE )=29.587 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3087.631 E(kin)=6205.471 temperature=431.019 | | Etotal =-9293.102 grad(E)=32.575 E(BOND)=2019.377 E(ANGL)=1756.730 | | E(DIHE)=2290.253 E(IMPR)=354.299 E(VDW )=343.009 E(ELEC)=-16101.176 | | E(HARM)=0.000 E(CDIH)=20.884 E(NCS )=0.000 E(NOE )=23.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2878.767 E(kin)=6177.488 temperature=429.076 | | Etotal =-9056.255 grad(E)=33.084 E(BOND)=2069.793 E(ANGL)=1812.342 | | E(DIHE)=2309.921 E(IMPR)=374.173 E(VDW )=327.433 E(ELEC)=-16000.534 | | E(HARM)=0.000 E(CDIH)=19.582 E(NCS )=0.000 E(NOE )=31.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.043 E(kin)=46.036 temperature=3.198 | | Etotal =134.925 grad(E)=0.297 E(BOND)=43.252 E(ANGL)=43.898 | | E(DIHE)=6.426 E(IMPR)=26.412 E(VDW )=20.049 E(ELEC)=59.417 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=4.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3134.226 E(kin)=6158.562 temperature=427.761 | | Etotal =-9292.788 grad(E)=32.463 E(BOND)=2021.967 E(ANGL)=1779.354 | | E(DIHE)=2273.061 E(IMPR)=343.494 E(VDW )=386.379 E(ELEC)=-16136.961 | | E(HARM)=0.000 E(CDIH)=18.216 E(NCS )=0.000 E(NOE )=21.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3115.415 E(kin)=6123.559 temperature=425.330 | | Etotal =-9238.974 grad(E)=32.781 E(BOND)=2039.660 E(ANGL)=1758.840 | | E(DIHE)=2281.742 E(IMPR)=349.328 E(VDW )=331.621 E(ELEC)=-16048.067 | | E(HARM)=0.000 E(CDIH)=18.571 E(NCS )=0.000 E(NOE )=29.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.563 E(kin)=42.745 temperature=2.969 | | Etotal =44.118 grad(E)=0.251 E(BOND)=41.404 E(ANGL)=23.393 | | E(DIHE)=8.950 E(IMPR)=7.734 E(VDW )=23.580 E(ELEC)=31.218 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=4.585 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2997.091 E(kin)=6150.524 temperature=427.203 | | Etotal =-9147.614 grad(E)=32.933 E(BOND)=2054.727 E(ANGL)=1785.591 | | E(DIHE)=2295.831 E(IMPR)=361.750 E(VDW )=329.527 E(ELEC)=-16024.301 | | E(HARM)=0.000 E(CDIH)=19.076 E(NCS )=0.000 E(NOE )=30.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.851 E(kin)=51.965 temperature=3.609 | | Etotal =135.728 grad(E)=0.314 E(BOND)=44.939 E(ANGL)=44.190 | | E(DIHE)=16.101 E(IMPR)=23.087 E(VDW )=21.986 E(ELEC)=53.079 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=4.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3239.524 E(kin)=6210.851 temperature=431.393 | | Etotal =-9450.376 grad(E)=31.945 E(BOND)=1958.561 E(ANGL)=1788.507 | | E(DIHE)=2288.797 E(IMPR)=364.089 E(VDW )=295.751 E(ELEC)=-16185.847 | | E(HARM)=0.000 E(CDIH)=17.875 E(NCS )=0.000 E(NOE )=21.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3139.045 E(kin)=6132.317 temperature=425.938 | | Etotal =-9271.362 grad(E)=32.762 E(BOND)=2039.643 E(ANGL)=1770.422 | | E(DIHE)=2284.453 E(IMPR)=345.856 E(VDW )=342.546 E(ELEC)=-16102.765 | | E(HARM)=0.000 E(CDIH)=19.728 E(NCS )=0.000 E(NOE )=28.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.544 E(kin)=43.987 temperature=3.055 | | Etotal =69.135 grad(E)=0.291 E(BOND)=38.273 E(ANGL)=26.341 | | E(DIHE)=5.956 E(IMPR)=12.092 E(VDW )=34.097 E(ELEC)=54.956 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=6.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3044.409 E(kin)=6144.455 temperature=426.781 | | Etotal =-9188.863 grad(E)=32.876 E(BOND)=2049.699 E(ANGL)=1780.535 | | E(DIHE)=2292.039 E(IMPR)=356.452 E(VDW )=333.867 E(ELEC)=-16050.455 | | E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=29.707 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.049 E(kin)=50.188 temperature=3.486 | | Etotal =131.445 grad(E)=0.317 E(BOND)=43.419 E(ANGL)=39.803 | | E(DIHE)=14.609 E(IMPR)=21.453 E(VDW )=27.340 E(ELEC)=65.216 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=5.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3273.577 E(kin)=6106.344 temperature=424.134 | | Etotal =-9379.921 grad(E)=32.611 E(BOND)=2080.793 E(ANGL)=1782.419 | | E(DIHE)=2280.139 E(IMPR)=361.383 E(VDW )=389.107 E(ELEC)=-16315.676 | | E(HARM)=0.000 E(CDIH)=14.525 E(NCS )=0.000 E(NOE )=27.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3229.186 E(kin)=6122.748 temperature=425.274 | | Etotal =-9351.934 grad(E)=32.606 E(BOND)=2032.600 E(ANGL)=1766.687 | | E(DIHE)=2285.960 E(IMPR)=362.928 E(VDW )=353.770 E(ELEC)=-16200.195 | | E(HARM)=0.000 E(CDIH)=14.798 E(NCS )=0.000 E(NOE )=31.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.316 E(kin)=41.640 temperature=2.892 | | Etotal =46.640 grad(E)=0.354 E(BOND)=43.459 E(ANGL)=25.729 | | E(DIHE)=5.725 E(IMPR)=6.869 E(VDW )=32.117 E(ELEC)=63.594 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=6.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3090.603 E(kin)=6139.028 temperature=426.404 | | Etotal =-9229.631 grad(E)=32.808 E(BOND)=2045.424 E(ANGL)=1777.073 | | E(DIHE)=2290.519 E(IMPR)=358.071 E(VDW )=338.842 E(ELEC)=-16087.890 | | E(HARM)=0.000 E(CDIH)=18.170 E(NCS )=0.000 E(NOE )=30.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.130 E(kin)=49.101 temperature=3.410 | | Etotal =135.971 grad(E)=0.347 E(BOND)=44.055 E(ANGL)=37.278 | | E(DIHE)=13.236 E(IMPR)=19.100 E(VDW )=29.879 E(ELEC)=91.679 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=5.687 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.04388 -0.00541 0.02647 ang. mom. [amu A/ps] : 97829.68905 -57643.95932 -23982.78902 kin. ener. [Kcal/mol] : 0.76638 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-3421.638 E(kin)=5799.567 temperature=402.826 | | Etotal =-9221.205 grad(E)=32.355 E(BOND)=2040.926 E(ANGL)=1836.449 | | E(DIHE)=2280.139 E(IMPR)=505.936 E(VDW )=389.107 E(ELEC)=-16315.676 | | E(HARM)=0.000 E(CDIH)=14.525 E(NCS )=0.000 E(NOE )=27.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3920.361 E(kin)=5788.190 temperature=402.036 | | Etotal =-9708.552 grad(E)=31.474 E(BOND)=1970.804 E(ANGL)=1668.535 | | E(DIHE)=2297.336 E(IMPR)=360.272 E(VDW )=385.777 E(ELEC)=-16444.989 | | E(HARM)=0.000 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=33.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3736.982 E(kin)=5819.705 temperature=404.225 | | Etotal =-9556.687 grad(E)=31.713 E(BOND)=1973.562 E(ANGL)=1724.120 | | E(DIHE)=2299.161 E(IMPR)=403.482 E(VDW )=350.918 E(ELEC)=-16356.000 | | E(HARM)=0.000 E(CDIH)=14.440 E(NCS )=0.000 E(NOE )=33.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.780 E(kin)=40.096 temperature=2.785 | | Etotal =127.658 grad(E)=0.264 E(BOND)=40.377 E(ANGL)=44.773 | | E(DIHE)=10.573 E(IMPR)=36.436 E(VDW )=18.643 E(ELEC)=57.535 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=9.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4061.436 E(kin)=5719.670 temperature=397.277 | | Etotal =-9781.106 grad(E)=31.513 E(BOND)=1951.567 E(ANGL)=1685.026 | | E(DIHE)=2277.238 E(IMPR)=358.863 E(VDW )=412.639 E(ELEC)=-16507.940 | | E(HARM)=0.000 E(CDIH)=15.953 E(NCS )=0.000 E(NOE )=25.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3992.881 E(kin)=5774.611 temperature=401.093 | | Etotal =-9767.492 grad(E)=31.369 E(BOND)=1942.881 E(ANGL)=1664.422 | | E(DIHE)=2301.560 E(IMPR)=350.530 E(VDW )=415.720 E(ELEC)=-16493.908 | | E(HARM)=0.000 E(CDIH)=18.517 E(NCS )=0.000 E(NOE )=32.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.416 E(kin)=29.454 temperature=2.046 | | Etotal =59.415 grad(E)=0.198 E(BOND)=37.141 E(ANGL)=23.286 | | E(DIHE)=10.722 E(IMPR)=7.719 E(VDW )=16.569 E(ELEC)=36.649 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=3.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3864.931 E(kin)=5797.158 temperature=402.659 | | Etotal =-9662.089 grad(E)=31.541 E(BOND)=1958.222 E(ANGL)=1694.271 | | E(DIHE)=2300.361 E(IMPR)=377.006 E(VDW )=383.319 E(ELEC)=-16424.954 | | E(HARM)=0.000 E(CDIH)=16.479 E(NCS )=0.000 E(NOE )=33.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.220 E(kin)=41.785 temperature=2.902 | | Etotal =144.993 grad(E)=0.290 E(BOND)=41.716 E(ANGL)=46.523 | | E(DIHE)=10.715 E(IMPR)=37.344 E(VDW )=36.890 E(ELEC)=84.151 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=6.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4078.064 E(kin)=5706.186 temperature=396.340 | | Etotal =-9784.250 grad(E)=31.523 E(BOND)=1976.487 E(ANGL)=1687.373 | | E(DIHE)=2282.075 E(IMPR)=327.685 E(VDW )=499.694 E(ELEC)=-16590.747 | | E(HARM)=0.000 E(CDIH)=15.241 E(NCS )=0.000 E(NOE )=17.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4078.813 E(kin)=5761.327 temperature=400.170 | | Etotal =-9840.140 grad(E)=31.282 E(BOND)=1939.498 E(ANGL)=1657.522 | | E(DIHE)=2281.475 E(IMPR)=354.536 E(VDW )=481.833 E(ELEC)=-16599.822 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=28.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.327 E(kin)=29.263 temperature=2.033 | | Etotal =32.331 grad(E)=0.251 E(BOND)=34.028 E(ANGL)=30.582 | | E(DIHE)=7.380 E(IMPR)=13.129 E(VDW )=46.219 E(ELEC)=43.544 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=6.876 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3936.225 E(kin)=5785.214 temperature=401.829 | | Etotal =-9721.440 grad(E)=31.455 E(BOND)=1951.980 E(ANGL)=1682.021 | | E(DIHE)=2294.065 E(IMPR)=369.516 E(VDW )=416.157 E(ELEC)=-16483.243 | | E(HARM)=0.000 E(CDIH)=16.292 E(NCS )=0.000 E(NOE )=31.771 | | 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 150 steps ----------------------- | E(kin)+E(total)=172.655 E(kin)=41.650 temperature=2.893 | | Etotal =146.317 grad(E)=0.303 E(BOND)=40.299 E(ANGL)=45.330 | | E(DIHE)=13.189 E(IMPR)=33.157 E(VDW )=61.449 E(ELEC)=110.219 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=7.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4166.566 E(kin)=5784.112 temperature=401.753 | | Etotal =-9950.678 grad(E)=31.120 E(BOND)=1901.556 E(ANGL)=1619.601 | | E(DIHE)=2291.538 E(IMPR)=357.126 E(VDW )=466.784 E(ELEC)=-16644.893 | | E(HARM)=0.000 E(CDIH)=19.414 E(NCS )=0.000 E(NOE )=38.196 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4104.431 E(kin)=5771.389 temperature=400.869 | | Etotal =-9875.820 grad(E)=31.139 E(BOND)=1926.994 E(ANGL)=1637.314 | | E(DIHE)=2285.487 E(IMPR)=350.957 E(VDW )=412.223 E(ELEC)=-16534.440 | | E(HARM)=0.000 E(CDIH)=16.126 E(NCS )=0.000 E(NOE )=29.520 | | 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)=56.245 E(kin)=45.043 temperature=3.129 | | Etotal =73.186 grad(E)=0.296 E(BOND)=36.963 E(ANGL)=33.094 | | E(DIHE)=3.742 E(IMPR)=10.733 E(VDW )=33.110 E(ELEC)=51.047 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=5.625 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3978.277 E(kin)=5781.758 temperature=401.589 | | Etotal =-9760.035 grad(E)=31.376 E(BOND)=1945.734 E(ANGL)=1670.845 | | E(DIHE)=2291.921 E(IMPR)=364.876 E(VDW )=415.174 E(ELEC)=-16496.043 | | E(HARM)=0.000 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=31.208 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.681 E(kin)=42.943 temperature=2.983 | | Etotal =147.866 grad(E)=0.331 E(BOND)=40.947 E(ANGL)=46.794 | | E(DIHE)=12.156 E(IMPR)=30.297 E(VDW )=55.758 E(ELEC)=101.263 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=6.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.05974 0.07111 0.01966 ang. mom. [amu A/ps] :-158688.37592 2841.69456 -8045.82846 kin. ener. [Kcal/mol] : 2.60086 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-4342.404 E(kin)=5454.031 temperature=378.826 | | Etotal =-9796.435 grad(E)=30.944 E(BOND)=1864.935 E(ANGL)=1667.613 | | E(DIHE)=2291.538 E(IMPR)=499.977 E(VDW )=466.784 E(ELEC)=-16644.893 | | E(HARM)=0.000 E(CDIH)=19.414 E(NCS )=0.000 E(NOE )=38.196 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4728.931 E(kin)=5412.227 temperature=375.922 | | Etotal =-10141.157 grad(E)=30.355 E(BOND)=1864.985 E(ANGL)=1557.667 | | E(DIHE)=2281.863 E(IMPR)=340.963 E(VDW )=508.264 E(ELEC)=-16747.771 | | E(HARM)=0.000 E(CDIH)=20.860 E(NCS )=0.000 E(NOE )=32.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4624.120 E(kin)=5445.764 temperature=378.252 | | Etotal =-10069.884 grad(E)=30.390 E(BOND)=1845.991 E(ANGL)=1589.125 | | E(DIHE)=2283.909 E(IMPR)=372.575 E(VDW )=479.606 E(ELEC)=-16690.444 | | E(HARM)=0.000 E(CDIH)=14.438 E(NCS )=0.000 E(NOE )=34.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.568 E(kin)=47.802 temperature=3.320 | | Etotal =83.909 grad(E)=0.213 E(BOND)=35.247 E(ANGL)=32.944 | | E(DIHE)=7.654 E(IMPR)=41.965 E(VDW )=16.250 E(ELEC)=35.379 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=2.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4786.616 E(kin)=5402.227 temperature=375.228 | | Etotal =-10188.842 grad(E)=30.355 E(BOND)=1863.612 E(ANGL)=1566.816 | | E(DIHE)=2277.434 E(IMPR)=359.314 E(VDW )=486.134 E(ELEC)=-16789.391 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=35.388 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4742.027 E(kin)=5405.942 temperature=375.486 | | Etotal =-10147.969 grad(E)=30.255 E(BOND)=1831.995 E(ANGL)=1579.177 | | E(DIHE)=2292.434 E(IMPR)=352.331 E(VDW )=486.831 E(ELEC)=-16738.060 | | E(HARM)=0.000 E(CDIH)=12.011 E(NCS )=0.000 E(NOE )=35.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.067 E(kin)=35.557 temperature=2.470 | | Etotal =40.250 grad(E)=0.189 E(BOND)=36.452 E(ANGL)=24.840 | | E(DIHE)=10.006 E(IMPR)=13.156 E(VDW )=45.450 E(ELEC)=61.699 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=3.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4683.073 E(kin)=5425.853 temperature=376.869 | | Etotal =-10108.926 grad(E)=30.322 E(BOND)=1838.993 E(ANGL)=1584.151 | | E(DIHE)=2288.171 E(IMPR)=362.453 E(VDW )=483.218 E(ELEC)=-16714.252 | | E(HARM)=0.000 E(CDIH)=13.225 E(NCS )=0.000 E(NOE )=35.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.055 E(kin)=46.595 temperature=3.236 | | Etotal =76.516 grad(E)=0.212 E(BOND)=36.531 E(ANGL)=29.596 | | E(DIHE)=9.875 E(IMPR)=32.703 E(VDW )=34.321 E(ELEC)=55.642 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=3.006 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4832.370 E(kin)=5365.778 temperature=372.696 | | Etotal =-10198.148 grad(E)=30.266 E(BOND)=1847.927 E(ANGL)=1559.641 | | E(DIHE)=2286.865 E(IMPR)=379.498 E(VDW )=429.929 E(ELEC)=-16739.995 | | E(HARM)=0.000 E(CDIH)=11.230 E(NCS )=0.000 E(NOE )=26.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4828.098 E(kin)=5403.316 temperature=375.303 | | Etotal =-10231.414 grad(E)=30.169 E(BOND)=1822.896 E(ANGL)=1559.062 | | E(DIHE)=2300.987 E(IMPR)=364.540 E(VDW )=467.338 E(ELEC)=-16788.610 | | E(HARM)=0.000 E(CDIH)=13.704 E(NCS )=0.000 E(NOE )=28.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.310 E(kin)=26.578 temperature=1.846 | | Etotal =24.196 grad(E)=0.134 E(BOND)=34.371 E(ANGL)=22.193 | | E(DIHE)=9.229 E(IMPR)=9.963 E(VDW )=37.388 E(ELEC)=50.244 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=4.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4731.415 E(kin)=5418.341 temperature=376.347 | | Etotal =-10149.756 grad(E)=30.271 E(BOND)=1833.628 E(ANGL)=1575.788 | | E(DIHE)=2292.443 E(IMPR)=363.149 E(VDW )=477.925 E(ELEC)=-16739.038 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=32.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.018 E(kin)=42.376 temperature=2.943 | | Etotal =86.211 grad(E)=0.203 E(BOND)=36.620 E(ANGL)=29.799 | | E(DIHE)=11.398 E(IMPR)=27.332 E(VDW )=36.157 E(ELEC)=64.298 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=4.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4907.258 E(kin)=5349.254 temperature=371.548 | | Etotal =-10256.512 grad(E)=30.051 E(BOND)=1796.427 E(ANGL)=1629.161 | | E(DIHE)=2295.655 E(IMPR)=347.644 E(VDW )=454.313 E(ELEC)=-16829.579 | | E(HARM)=0.000 E(CDIH)=11.933 E(NCS )=0.000 E(NOE )=37.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4876.344 E(kin)=5407.025 temperature=375.561 | | Etotal =-10283.369 grad(E)=30.114 E(BOND)=1824.817 E(ANGL)=1590.837 | | E(DIHE)=2284.187 E(IMPR)=361.877 E(VDW )=469.404 E(ELEC)=-16853.779 | | E(HARM)=0.000 E(CDIH)=12.993 E(NCS )=0.000 E(NOE )=26.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.415 E(kin)=30.143 temperature=2.094 | | Etotal =39.251 grad(E)=0.107 E(BOND)=38.951 E(ANGL)=24.698 | | E(DIHE)=6.227 E(IMPR)=8.538 E(VDW )=21.996 E(ELEC)=62.574 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=3.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4767.647 E(kin)=5415.512 temperature=376.150 | | Etotal =-10183.159 grad(E)=30.232 E(BOND)=1831.425 E(ANGL)=1579.550 | | E(DIHE)=2290.379 E(IMPR)=362.831 E(VDW )=475.795 E(ELEC)=-16767.723 | | E(HARM)=0.000 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=31.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.878 E(kin)=39.974 temperature=2.777 | | Etotal =96.471 grad(E)=0.196 E(BOND)=37.412 E(ANGL)=29.342 | | E(DIHE)=10.950 E(IMPR)=24.059 E(VDW )=33.392 E(ELEC)=80.920 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=5.288 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : 0.03684 0.02159 -0.06528 ang. mom. [amu A/ps] : 103711.73704 -34015.48735-190471.38716 kin. ener. [Kcal/mol] : 1.75592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-5073.525 E(kin)=5024.080 temperature=348.962 | | Etotal =-10097.605 grad(E)=30.015 E(BOND)=1764.748 E(ANGL)=1680.689 | | E(DIHE)=2295.655 E(IMPR)=486.702 E(VDW )=454.313 E(ELEC)=-16829.579 | | E(HARM)=0.000 E(CDIH)=11.933 E(NCS )=0.000 E(NOE )=37.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5532.293 E(kin)=5035.211 temperature=349.735 | | Etotal =-10567.504 grad(E)=29.591 E(BOND)=1747.800 E(ANGL)=1506.766 | | E(DIHE)=2276.083 E(IMPR)=360.853 E(VDW )=520.653 E(ELEC)=-17018.512 | | E(HARM)=0.000 E(CDIH)=13.032 E(NCS )=0.000 E(NOE )=25.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5377.442 E(kin)=5096.198 temperature=353.971 | | Etotal =-10473.640 grad(E)=29.465 E(BOND)=1766.913 E(ANGL)=1513.371 | | E(DIHE)=2288.359 E(IMPR)=379.281 E(VDW )=456.322 E(ELEC)=-16922.198 | | E(HARM)=0.000 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=32.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.540 E(kin)=44.723 temperature=3.106 | | Etotal =123.873 grad(E)=0.323 E(BOND)=28.888 E(ANGL)=52.757 | | E(DIHE)=7.365 E(IMPR)=24.767 E(VDW )=35.477 E(ELEC)=64.007 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=5.470 | | 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 600200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5633.302 E(kin)=5057.147 temperature=351.259 | | Etotal =-10690.449 grad(E)=29.191 E(BOND)=1756.124 E(ANGL)=1473.289 | | E(DIHE)=2299.630 E(IMPR)=316.758 E(VDW )=541.215 E(ELEC)=-17116.044 | | E(HARM)=0.000 E(CDIH)=11.610 E(NCS )=0.000 E(NOE )=26.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5620.286 E(kin)=5051.425 temperature=350.862 | | Etotal =-10671.711 grad(E)=29.110 E(BOND)=1739.740 E(ANGL)=1457.187 | | E(DIHE)=2301.000 E(IMPR)=341.988 E(VDW )=558.504 E(ELEC)=-17111.492 | | E(HARM)=0.000 E(CDIH)=13.180 E(NCS )=0.000 E(NOE )=28.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.174 E(kin)=29.458 temperature=2.046 | | Etotal =27.802 grad(E)=0.198 E(BOND)=33.437 E(ANGL)=22.337 | | E(DIHE)=16.555 E(IMPR)=10.953 E(VDW )=23.898 E(ELEC)=41.274 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=2.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5498.864 E(kin)=5073.811 temperature=352.417 | | Etotal =-10572.675 grad(E)=29.288 E(BOND)=1753.327 E(ANGL)=1485.279 | | E(DIHE)=2294.680 E(IMPR)=360.635 E(VDW )=507.413 E(ELEC)=-17016.845 | | E(HARM)=0.000 E(CDIH)=12.495 E(NCS )=0.000 E(NOE )=30.341 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.252 E(kin)=43.990 temperature=3.055 | | Etotal =133.667 grad(E)=0.321 E(BOND)=34.071 E(ANGL)=49.298 | | E(DIHE)=14.286 E(IMPR)=26.728 E(VDW )=59.373 E(ELEC)=108.896 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=4.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5748.984 E(kin)=5015.326 temperature=348.354 | | Etotal =-10764.310 grad(E)=29.116 E(BOND)=1680.504 E(ANGL)=1511.891 | | E(DIHE)=2273.695 E(IMPR)=334.317 E(VDW )=506.719 E(ELEC)=-17112.136 | | E(HARM)=0.000 E(CDIH)=10.409 E(NCS )=0.000 E(NOE )=30.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5675.355 E(kin)=5052.042 temperature=350.904 | | Etotal =-10727.396 grad(E)=29.069 E(BOND)=1741.104 E(ANGL)=1487.877 | | E(DIHE)=2286.391 E(IMPR)=327.207 E(VDW )=510.431 E(ELEC)=-17123.840 | | E(HARM)=0.000 E(CDIH)=10.661 E(NCS )=0.000 E(NOE )=32.772 | | 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)=32.628 E(kin)=28.476 temperature=1.978 | | Etotal =46.040 grad(E)=0.156 E(BOND)=35.811 E(ANGL)=20.030 | | E(DIHE)=12.126 E(IMPR)=14.307 E(VDW )=18.837 E(ELEC)=35.246 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=6.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5557.694 E(kin)=5066.555 temperature=351.913 | | Etotal =-10624.249 grad(E)=29.215 E(BOND)=1749.253 E(ANGL)=1486.145 | | E(DIHE)=2291.917 E(IMPR)=349.492 E(VDW )=508.419 E(ELEC)=-17052.510 | | E(HARM)=0.000 E(CDIH)=11.884 E(NCS )=0.000 E(NOE )=31.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.254 E(kin)=40.813 temperature=2.835 | | Etotal =133.931 grad(E)=0.296 E(BOND)=35.136 E(ANGL)=41.898 | | E(DIHE)=14.154 E(IMPR)=28.157 E(VDW )=49.703 E(ELEC)=104.229 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=5.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5757.457 E(kin)=5099.482 temperature=354.200 | | Etotal =-10856.939 grad(E)=28.952 E(BOND)=1709.192 E(ANGL)=1398.255 | | E(DIHE)=2290.779 E(IMPR)=335.937 E(VDW )=408.689 E(ELEC)=-17041.844 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=35.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5708.848 E(kin)=5042.433 temperature=350.237 | | Etotal =-10751.282 grad(E)=29.010 E(BOND)=1733.182 E(ANGL)=1448.815 | | E(DIHE)=2284.015 E(IMPR)=336.438 E(VDW )=502.350 E(ELEC)=-17099.715 | | E(HARM)=0.000 E(CDIH)=12.883 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)=22.653 E(kin)=31.517 temperature=2.189 | | Etotal =40.730 grad(E)=0.185 E(BOND)=38.592 E(ANGL)=25.068 | | E(DIHE)=6.223 E(IMPR)=11.404 E(VDW )=49.797 E(ELEC)=38.508 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=1.849 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5595.483 E(kin)=5060.524 temperature=351.494 | | Etotal =-10656.007 grad(E)=29.164 E(BOND)=1745.235 E(ANGL)=1476.813 | | E(DIHE)=2289.942 E(IMPR)=346.228 E(VDW )=506.902 E(ELEC)=-17064.311 | | E(HARM)=0.000 E(CDIH)=12.134 E(NCS )=0.000 E(NOE )=31.051 | | E(COUP)=0.000 E(CARB)=0.000 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)=152.300 E(kin)=40.084 temperature=2.784 | | Etotal =129.975 grad(E)=0.287 E(BOND)=36.697 E(ANGL)=41.653 | | E(DIHE)=13.101 E(IMPR)=25.672 E(VDW )=49.796 E(ELEC)=94.532 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=4.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : 0.01184 -0.03201 -0.01886 ang. mom. [amu A/ps] :-121768.42215-197892.83699 16769.04898 kin. ener. [Kcal/mol] : 0.43872 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-6036.188 E(kin)=4673.844 temperature=324.636 | | Etotal =-10710.032 grad(E)=28.999 E(BOND)=1677.365 E(ANGL)=1442.614 | | E(DIHE)=2290.779 E(IMPR)=470.312 E(VDW )=408.689 E(ELEC)=-17041.844 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=35.012 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6379.842 E(kin)=4641.530 temperature=322.391 | | Etotal =-11021.372 grad(E)=28.394 E(BOND)=1655.983 E(ANGL)=1404.236 | | E(DIHE)=2287.108 E(IMPR)=327.130 E(VDW )=576.013 E(ELEC)=-17325.736 | | E(HARM)=0.000 E(CDIH)=17.182 E(NCS )=0.000 E(NOE )=36.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6216.604 E(kin)=4720.257 temperature=327.859 | | Etotal =-10936.861 grad(E)=28.389 E(BOND)=1682.717 E(ANGL)=1401.325 | | E(DIHE)=2296.748 E(IMPR)=345.520 E(VDW )=506.558 E(ELEC)=-17214.375 | | E(HARM)=0.000 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=30.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.336 E(kin)=29.767 temperature=2.068 | | Etotal =105.227 grad(E)=0.296 E(BOND)=33.438 E(ANGL)=29.091 | | E(DIHE)=7.194 E(IMPR)=33.079 E(VDW )=47.306 E(ELEC)=93.839 | | E(HARM)=0.000 E(CDIH)=3.331 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 | ------------------------------------------------------------------------------- NBONDS: found 604380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6358.358 E(kin)=4696.133 temperature=326.184 | | Etotal =-11054.491 grad(E)=28.241 E(BOND)=1652.536 E(ANGL)=1399.605 | | E(DIHE)=2309.651 E(IMPR)=326.124 E(VDW )=586.510 E(ELEC)=-17368.557 | | E(HARM)=0.000 E(CDIH)=17.245 E(NCS )=0.000 E(NOE )=22.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6395.333 E(kin)=4677.677 temperature=324.902 | | Etotal =-11073.011 grad(E)=28.104 E(BOND)=1660.903 E(ANGL)=1411.744 | | E(DIHE)=2293.310 E(IMPR)=317.042 E(VDW )=595.971 E(ELEC)=-17399.529 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=34.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.810 E(kin)=31.978 temperature=2.221 | | Etotal =39.349 grad(E)=0.258 E(BOND)=35.891 E(ANGL)=22.169 | | E(DIHE)=9.944 E(IMPR)=13.822 E(VDW )=18.206 E(ELEC)=29.148 | | E(HARM)=0.000 E(CDIH)=3.394 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 100 steps ----------------------------- | E(kin)+E(total)=-6305.969 E(kin)=4698.967 temperature=326.381 | | Etotal =-11004.936 grad(E)=28.247 E(BOND)=1671.810 E(ANGL)=1406.534 | | E(DIHE)=2295.029 E(IMPR)=331.281 E(VDW )=551.265 E(ELEC)=-17306.952 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=32.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.449 E(kin)=37.518 temperature=2.606 | | Etotal =104.617 grad(E)=0.312 E(BOND)=36.361 E(ANGL)=26.382 | | E(DIHE)=8.847 E(IMPR)=29.075 E(VDW )=57.300 E(ELEC)=115.750 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=5.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6549.396 E(kin)=4694.869 temperature=326.096 | | Etotal =-11244.265 grad(E)=27.869 E(BOND)=1609.278 E(ANGL)=1375.531 | | E(DIHE)=2273.886 E(IMPR)=326.122 E(VDW )=587.664 E(ELEC)=-17466.908 | | E(HARM)=0.000 E(CDIH)=14.437 E(NCS )=0.000 E(NOE )=35.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6464.900 E(kin)=4702.444 temperature=326.622 | | Etotal =-11167.344 grad(E)=28.025 E(BOND)=1647.197 E(ANGL)=1373.761 | | E(DIHE)=2284.632 E(IMPR)=316.106 E(VDW )=599.260 E(ELEC)=-17426.830 | | E(HARM)=0.000 E(CDIH)=12.783 E(NCS )=0.000 E(NOE )=25.747 | | 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)=61.923 E(kin)=29.249 temperature=2.032 | | Etotal =63.473 grad(E)=0.164 E(BOND)=25.922 E(ANGL)=18.558 | | E(DIHE)=8.577 E(IMPR)=10.226 E(VDW )=15.873 E(ELEC)=55.383 | | E(HARM)=0.000 E(CDIH)=3.561 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6358.946 E(kin)=4700.126 temperature=326.461 | | Etotal =-11059.072 grad(E)=28.173 E(BOND)=1663.606 E(ANGL)=1395.610 | | E(DIHE)=2291.563 E(IMPR)=326.223 E(VDW )=567.263 E(ELEC)=-17346.911 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=30.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.455 E(kin)=35.018 temperature=2.432 | | Etotal =120.419 grad(E)=0.291 E(BOND)=35.214 E(ANGL)=28.592 | | E(DIHE)=10.036 E(IMPR)=25.488 E(VDW )=52.771 E(ELEC)=114.665 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=5.820 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6605.604 E(kin)=4712.934 temperature=327.351 | | Etotal =-11318.538 grad(E)=27.673 E(BOND)=1610.287 E(ANGL)=1375.623 | | E(DIHE)=2269.050 E(IMPR)=330.552 E(VDW )=668.489 E(ELEC)=-17617.073 | | E(HARM)=0.000 E(CDIH)=12.676 E(NCS )=0.000 E(NOE )=31.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6573.326 E(kin)=4686.199 temperature=325.494 | | Etotal =-11259.525 grad(E)=27.863 E(BOND)=1655.469 E(ANGL)=1371.811 | | E(DIHE)=2281.126 E(IMPR)=324.253 E(VDW )=644.452 E(ELEC)=-17581.703 | | E(HARM)=0.000 E(CDIH)=13.942 E(NCS )=0.000 E(NOE )=31.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.731 E(kin)=30.395 temperature=2.111 | | Etotal =35.384 grad(E)=0.171 E(BOND)=27.908 E(ANGL)=20.303 | | E(DIHE)=4.924 E(IMPR)=11.459 E(VDW )=30.891 E(ELEC)=48.799 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=3.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6412.541 E(kin)=4696.645 temperature=326.219 | | Etotal =-11109.185 grad(E)=28.095 E(BOND)=1661.571 E(ANGL)=1389.660 | | E(DIHE)=2288.954 E(IMPR)=325.730 E(VDW )=586.560 E(ELEC)=-17405.609 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=30.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.562 E(kin)=34.453 temperature=2.393 | | Etotal =136.831 grad(E)=0.298 E(BOND)=33.722 E(ANGL)=28.677 | | E(DIHE)=10.101 E(IMPR)=22.820 E(VDW )=58.688 E(ELEC)=144.197 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=5.428 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.00602 0.02061 -0.02923 ang. mom. [amu A/ps] : 41891.47172 191020.25074 -57232.30237 kin. ener. [Kcal/mol] : 0.37960 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-6879.829 E(kin)=4291.437 temperature=298.074 | | Etotal =-11171.267 grad(E)=27.857 E(BOND)=1582.792 E(ANGL)=1421.680 | | E(DIHE)=2269.050 E(IMPR)=459.262 E(VDW )=668.489 E(ELEC)=-17617.073 | | E(HARM)=0.000 E(CDIH)=12.676 E(NCS )=0.000 E(NOE )=31.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7222.949 E(kin)=4368.708 temperature=303.441 | | Etotal =-11591.656 grad(E)=27.225 E(BOND)=1565.622 E(ANGL)=1302.703 | | E(DIHE)=2279.375 E(IMPR)=320.208 E(VDW )=668.787 E(ELEC)=-17773.065 | | E(HARM)=0.000 E(CDIH)=16.491 E(NCS )=0.000 E(NOE )=28.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7061.413 E(kin)=4363.076 temperature=303.050 | | Etotal =-11424.489 grad(E)=27.458 E(BOND)=1608.460 E(ANGL)=1333.594 | | E(DIHE)=2281.627 E(IMPR)=337.244 E(VDW )=684.276 E(ELEC)=-17716.352 | | E(HARM)=0.000 E(CDIH)=13.464 E(NCS )=0.000 E(NOE )=33.198 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.707 E(kin)=30.948 temperature=2.150 | | Etotal =113.298 grad(E)=0.244 E(BOND)=31.527 E(ANGL)=31.850 | | E(DIHE)=9.296 E(IMPR)=29.297 E(VDW )=13.093 E(ELEC)=50.203 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=3.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7376.067 E(kin)=4331.043 temperature=300.825 | | Etotal =-11707.110 grad(E)=26.764 E(BOND)=1553.772 E(ANGL)=1242.814 | | E(DIHE)=2316.722 E(IMPR)=288.275 E(VDW )=652.563 E(ELEC)=-17799.552 | | E(HARM)=0.000 E(CDIH)=15.196 E(NCS )=0.000 E(NOE )=23.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7353.218 E(kin)=4336.337 temperature=301.193 | | Etotal =-11689.556 grad(E)=27.017 E(BOND)=1565.123 E(ANGL)=1259.726 | | E(DIHE)=2297.166 E(IMPR)=301.212 E(VDW )=643.360 E(ELEC)=-17798.194 | | E(HARM)=0.000 E(CDIH)=14.369 E(NCS )=0.000 E(NOE )=27.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.325 E(kin)=37.679 temperature=2.617 | | Etotal =42.566 grad(E)=0.239 E(BOND)=31.147 E(ANGL)=23.039 | | E(DIHE)=10.636 E(IMPR)=11.632 E(VDW )=14.143 E(ELEC)=26.882 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=3.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7207.316 E(kin)=4349.707 temperature=302.122 | | Etotal =-11557.022 grad(E)=27.237 E(BOND)=1586.791 E(ANGL)=1296.660 | | E(DIHE)=2289.396 E(IMPR)=319.228 E(VDW )=663.818 E(ELEC)=-17757.273 | | E(HARM)=0.000 E(CDIH)=13.916 E(NCS )=0.000 E(NOE )=30.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.537 E(kin)=36.980 temperature=2.569 | | Etotal =157.763 grad(E)=0.327 E(BOND)=38.099 E(ANGL)=46.225 | | E(DIHE)=12.655 E(IMPR)=28.659 E(VDW )=24.582 E(ELEC)=57.411 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=4.581 | | 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 608326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7484.323 E(kin)=4303.716 temperature=298.927 | | Etotal =-11788.039 grad(E)=27.105 E(BOND)=1577.012 E(ANGL)=1286.975 | | E(DIHE)=2308.196 E(IMPR)=278.934 E(VDW )=739.149 E(ELEC)=-18024.391 | | E(HARM)=0.000 E(CDIH)=15.537 E(NCS )=0.000 E(NOE )=30.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7423.302 E(kin)=4332.670 temperature=300.938 | | Etotal =-11755.972 grad(E)=26.969 E(BOND)=1568.850 E(ANGL)=1266.469 | | E(DIHE)=2309.076 E(IMPR)=283.914 E(VDW )=714.577 E(ELEC)=-17943.214 | | E(HARM)=0.000 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=32.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.569 E(kin)=32.747 temperature=2.275 | | Etotal =54.483 grad(E)=0.221 E(BOND)=24.658 E(ANGL)=19.558 | | E(DIHE)=3.386 E(IMPR)=12.251 E(VDW )=20.181 E(ELEC)=52.428 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=5.396 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7279.311 E(kin)=4344.028 temperature=301.727 | | Etotal =-11623.339 grad(E)=27.148 E(BOND)=1580.811 E(ANGL)=1286.596 | | E(DIHE)=2295.956 E(IMPR)=307.457 E(VDW )=680.738 E(ELEC)=-17819.253 | | E(HARM)=0.000 E(CDIH)=13.069 E(NCS )=0.000 E(NOE )=31.288 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.406 E(kin)=36.519 temperature=2.537 | | Etotal =162.413 grad(E)=0.322 E(BOND)=35.241 E(ANGL)=41.887 | | E(DIHE)=14.023 E(IMPR)=29.576 E(VDW )=33.334 E(ELEC)=103.907 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=5.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7527.187 E(kin)=4369.372 temperature=303.488 | | Etotal =-11896.559 grad(E)=26.802 E(BOND)=1543.149 E(ANGL)=1250.828 | | E(DIHE)=2306.191 E(IMPR)=277.441 E(VDW )=692.238 E(ELEC)=-18011.396 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=35.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7517.536 E(kin)=4326.059 temperature=300.479 | | Etotal =-11843.594 grad(E)=26.832 E(BOND)=1560.489 E(ANGL)=1259.615 | | E(DIHE)=2297.659 E(IMPR)=296.554 E(VDW )=712.033 E(ELEC)=-18011.140 | | E(HARM)=0.000 E(CDIH)=12.989 E(NCS )=0.000 E(NOE )=28.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.720 E(kin)=33.557 temperature=2.331 | | Etotal =32.752 grad(E)=0.181 E(BOND)=29.571 E(ANGL)=25.136 | | E(DIHE)=7.542 E(IMPR)=12.047 E(VDW )=15.429 E(ELEC)=28.088 | | E(HARM)=0.000 E(CDIH)=3.666 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 200 steps ----------------------------- | E(kin)+E(total)=-7338.867 E(kin)=4339.536 temperature=301.415 | | Etotal =-11678.403 grad(E)=27.069 E(BOND)=1575.731 E(ANGL)=1279.851 | | E(DIHE)=2296.382 E(IMPR)=304.731 E(VDW )=688.562 E(ELEC)=-17867.225 | | E(HARM)=0.000 E(CDIH)=13.049 E(NCS )=0.000 E(NOE )=30.517 | | 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)=183.073 E(kin)=36.637 temperature=2.545 | | Etotal =170.727 grad(E)=0.323 E(BOND)=35.035 E(ANGL)=40.130 | | E(DIHE)=12.738 E(IMPR)=26.732 E(VDW )=32.810 E(ELEC)=123.283 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=4.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.00356 0.06553 0.04234 ang. mom. [amu A/ps] : -74597.62931 1565.03368 47731.89678 kin. ener. [Kcal/mol] : 1.76020 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-7828.221 E(kin)=3966.437 temperature=275.501 | | Etotal =-11794.658 grad(E)=27.074 E(BOND)=1516.411 E(ANGL)=1294.127 | | E(DIHE)=2306.191 E(IMPR)=362.782 E(VDW )=692.238 E(ELEC)=-18011.396 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=35.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8182.645 E(kin)=3930.927 temperature=273.034 | | Etotal =-12113.572 grad(E)=26.457 E(BOND)=1512.360 E(ANGL)=1208.954 | | E(DIHE)=2292.332 E(IMPR)=288.644 E(VDW )=725.079 E(ELEC)=-18179.695 | | E(HARM)=0.000 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=26.944 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8021.515 E(kin)=4001.784 temperature=277.956 | | Etotal =-12023.299 grad(E)=26.514 E(BOND)=1514.592 E(ANGL)=1228.747 | | E(DIHE)=2296.632 E(IMPR)=296.034 E(VDW )=715.707 E(ELEC)=-18115.135 | | E(HARM)=0.000 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=27.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.623 E(kin)=24.888 temperature=1.729 | | Etotal =101.052 grad(E)=0.218 E(BOND)=25.149 E(ANGL)=22.907 | | E(DIHE)=8.891 E(IMPR)=18.459 E(VDW )=18.782 E(ELEC)=72.701 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=2.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8295.763 E(kin)=3985.811 temperature=276.846 | | Etotal =-12281.574 grad(E)=25.874 E(BOND)=1452.129 E(ANGL)=1224.360 | | E(DIHE)=2295.302 E(IMPR)=255.749 E(VDW )=715.590 E(ELEC)=-18264.115 | | E(HARM)=0.000 E(CDIH)=11.776 E(NCS )=0.000 E(NOE )=27.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8212.209 E(kin)=3973.562 temperature=275.995 | | Etotal =-12185.771 grad(E)=26.216 E(BOND)=1502.566 E(ANGL)=1200.997 | | E(DIHE)=2292.225 E(IMPR)=269.964 E(VDW )=749.304 E(ELEC)=-18241.710 | | E(HARM)=0.000 E(CDIH)=10.706 E(NCS )=0.000 E(NOE )=30.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.939 E(kin)=25.205 temperature=1.751 | | Etotal =46.956 grad(E)=0.184 E(BOND)=23.582 E(ANGL)=28.115 | | E(DIHE)=5.094 E(IMPR)=8.076 E(VDW )=33.682 E(ELEC)=52.471 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=4.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8116.862 E(kin)=3987.673 temperature=276.976 | | Etotal =-12104.535 grad(E)=26.365 E(BOND)=1508.579 E(ANGL)=1214.872 | | E(DIHE)=2294.429 E(IMPR)=282.999 E(VDW )=732.505 E(ELEC)=-18178.422 | | E(HARM)=0.000 E(CDIH)=11.803 E(NCS )=0.000 E(NOE )=28.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.067 E(kin)=28.749 temperature=1.997 | | Etotal =113.170 grad(E)=0.251 E(BOND)=25.109 E(ANGL)=29.157 | | E(DIHE)=7.573 E(IMPR)=19.310 E(VDW )=32.028 E(ELEC)=89.580 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=3.888 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8356.649 E(kin)=3942.506 temperature=273.838 | | Etotal =-12299.155 grad(E)=26.203 E(BOND)=1529.734 E(ANGL)=1176.748 | | E(DIHE)=2287.327 E(IMPR)=249.828 E(VDW )=766.790 E(ELEC)=-18347.755 | | E(HARM)=0.000 E(CDIH)=13.371 E(NCS )=0.000 E(NOE )=24.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8351.362 E(kin)=3966.650 temperature=275.515 | | Etotal =-12318.012 grad(E)=25.950 E(BOND)=1474.658 E(ANGL)=1154.550 | | E(DIHE)=2285.893 E(IMPR)=264.029 E(VDW )=724.198 E(ELEC)=-18259.033 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=25.815 | | 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)=25.393 E(kin)=26.276 temperature=1.825 | | Etotal =29.665 grad(E)=0.250 E(BOND)=22.892 E(ANGL)=22.602 | | E(DIHE)=7.934 E(IMPR)=13.838 E(VDW )=23.521 E(ELEC)=34.019 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=4.252 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8195.029 E(kin)=3980.665 temperature=276.489 | | Etotal =-12175.694 grad(E)=26.227 E(BOND)=1497.272 E(ANGL)=1194.765 | | E(DIHE)=2291.583 E(IMPR)=276.676 E(VDW )=729.736 E(ELEC)=-18205.292 | | E(HARM)=0.000 E(CDIH)=11.828 E(NCS )=0.000 E(NOE )=27.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.654 E(kin)=29.654 temperature=2.060 | | Etotal =137.691 grad(E)=0.318 E(BOND)=29.166 E(ANGL)=39.315 | | E(DIHE)=8.684 E(IMPR)=19.809 E(VDW )=29.726 E(ELEC)=84.732 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=4.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8470.275 E(kin)=3919.913 temperature=272.269 | | Etotal =-12390.187 grad(E)=26.314 E(BOND)=1522.148 E(ANGL)=1180.288 | | E(DIHE)=2293.991 E(IMPR)=273.956 E(VDW )=827.357 E(ELEC)=-18538.126 | | E(HARM)=0.000 E(CDIH)=16.382 E(NCS )=0.000 E(NOE )=33.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8399.534 E(kin)=3973.727 temperature=276.007 | | Etotal =-12373.260 grad(E)=25.850 E(BOND)=1480.384 E(ANGL)=1167.829 | | E(DIHE)=2287.629 E(IMPR)=268.556 E(VDW )=812.386 E(ELEC)=-18431.954 | | E(HARM)=0.000 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=31.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.392 E(kin)=27.726 temperature=1.926 | | Etotal =49.415 grad(E)=0.308 E(BOND)=22.207 E(ANGL)=22.008 | | E(DIHE)=7.419 E(IMPR)=15.219 E(VDW )=28.304 E(ELEC)=78.962 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=3.967 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8246.155 E(kin)=3978.931 temperature=276.368 | | Etotal =-12225.086 grad(E)=26.133 E(BOND)=1493.050 E(ANGL)=1188.031 | | E(DIHE)=2290.595 E(IMPR)=274.646 E(VDW )=750.399 E(ELEC)=-18261.958 | | E(HARM)=0.000 E(CDIH)=11.446 E(NCS )=0.000 E(NOE )=28.706 | | 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)=158.730 E(kin)=29.338 temperature=2.038 | | Etotal =148.823 grad(E)=0.355 E(BOND)=28.544 E(ANGL)=37.634 | | E(DIHE)=8.559 E(IMPR)=19.093 E(VDW )=46.301 E(ELEC)=128.749 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=4.495 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.00455 -0.00069 0.01495 ang. mom. [amu A/ps] : 162008.41132-143202.40789 -72049.36682 kin. ener. [Kcal/mol] : 0.07065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-8698.839 E(kin)=3594.907 temperature=249.695 | | Etotal =-12293.746 grad(E)=26.737 E(BOND)=1495.057 E(ANGL)=1221.715 | | E(DIHE)=2293.991 E(IMPR)=356.061 E(VDW )=827.357 E(ELEC)=-18538.126 | | E(HARM)=0.000 E(CDIH)=16.382 E(NCS )=0.000 E(NOE )=33.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9173.721 E(kin)=3625.437 temperature=251.815 | | Etotal =-12799.158 grad(E)=25.091 E(BOND)=1395.300 E(ANGL)=1051.375 | | E(DIHE)=2275.888 E(IMPR)=255.073 E(VDW )=835.604 E(ELEC)=-18659.864 | | E(HARM)=0.000 E(CDIH)=12.775 E(NCS )=0.000 E(NOE )=34.691 | | 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)=-9015.025 E(kin)=3657.143 temperature=254.018 | | Etotal =-12672.168 grad(E)=25.302 E(BOND)=1418.939 E(ANGL)=1100.258 | | E(DIHE)=2290.483 E(IMPR)=267.374 E(VDW )=804.007 E(ELEC)=-18597.916 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=33.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.379 E(kin)=42.084 temperature=2.923 | | Etotal =117.528 grad(E)=0.389 E(BOND)=33.215 E(ANGL)=38.437 | | E(DIHE)=4.483 E(IMPR)=25.157 E(VDW )=21.979 E(ELEC)=52.046 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=1.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9251.713 E(kin)=3650.012 temperature=253.522 | | Etotal =-12901.724 grad(E)=24.620 E(BOND)=1350.840 E(ANGL)=1070.354 | | E(DIHE)=2283.110 E(IMPR)=258.316 E(VDW )=849.389 E(ELEC)=-18750.426 | | E(HARM)=0.000 E(CDIH)=13.929 E(NCS )=0.000 E(NOE )=22.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9207.752 E(kin)=3609.099 temperature=250.681 | | Etotal =-12816.850 grad(E)=24.974 E(BOND)=1397.627 E(ANGL)=1065.550 | | E(DIHE)=2283.659 E(IMPR)=259.430 E(VDW )=883.915 E(ELEC)=-18745.933 | | E(HARM)=0.000 E(CDIH)=10.628 E(NCS )=0.000 E(NOE )=28.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.008 E(kin)=23.148 temperature=1.608 | | Etotal =31.226 grad(E)=0.237 E(BOND)=26.581 E(ANGL)=24.123 | | E(DIHE)=3.435 E(IMPR)=10.162 E(VDW )=27.041 E(ELEC)=44.190 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=3.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9111.389 E(kin)=3633.121 temperature=252.349 | | Etotal =-12744.509 grad(E)=25.138 E(BOND)=1408.283 E(ANGL)=1082.904 | | E(DIHE)=2287.071 E(IMPR)=263.402 E(VDW )=843.961 E(ELEC)=-18671.924 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=30.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.871 E(kin)=41.599 temperature=2.889 | | Etotal =112.371 grad(E)=0.362 E(BOND)=31.913 E(ANGL)=36.481 | | E(DIHE)=5.253 E(IMPR)=19.592 E(VDW )=46.941 E(ELEC)=88.363 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=3.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9204.935 E(kin)=3584.451 temperature=248.969 | | Etotal =-12789.385 grad(E)=24.986 E(BOND)=1372.595 E(ANGL)=1035.521 | | E(DIHE)=2293.262 E(IMPR)=277.107 E(VDW )=876.133 E(ELEC)=-18683.092 | | E(HARM)=0.000 E(CDIH)=9.039 E(NCS )=0.000 E(NOE )=30.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9250.583 E(kin)=3592.249 temperature=249.510 | | Etotal =-12842.832 grad(E)=24.912 E(BOND)=1401.934 E(ANGL)=1069.562 | | E(DIHE)=2280.433 E(IMPR)=250.319 E(VDW )=886.672 E(ELEC)=-18770.721 | | E(HARM)=0.000 E(CDIH)=10.541 E(NCS )=0.000 E(NOE )=28.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.826 E(kin)=24.600 temperature=1.709 | | Etotal =33.531 grad(E)=0.209 E(BOND)=24.045 E(ANGL)=20.480 | | E(DIHE)=6.774 E(IMPR)=10.318 E(VDW )=21.911 E(ELEC)=50.041 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=2.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9157.787 E(kin)=3619.497 temperature=251.403 | | Etotal =-12777.283 grad(E)=25.063 E(BOND)=1406.167 E(ANGL)=1078.457 | | E(DIHE)=2284.858 E(IMPR)=259.041 E(VDW )=858.198 E(ELEC)=-18704.857 | | E(HARM)=0.000 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=29.909 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.528 E(kin)=41.552 temperature=2.886 | | Etotal =104.600 grad(E)=0.336 E(BOND)=29.675 E(ANGL)=32.659 | | E(DIHE)=6.594 E(IMPR)=18.150 E(VDW )=45.104 E(ELEC)=90.604 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=3.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9287.430 E(kin)=3638.366 temperature=252.713 | | Etotal =-12925.796 grad(E)=24.699 E(BOND)=1356.591 E(ANGL)=1106.172 | | E(DIHE)=2281.802 E(IMPR)=244.554 E(VDW )=921.105 E(ELEC)=-18866.649 | | E(HARM)=0.000 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=21.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9245.290 E(kin)=3610.677 temperature=250.790 | | Etotal =-12855.967 grad(E)=24.947 E(BOND)=1400.261 E(ANGL)=1077.933 | | E(DIHE)=2280.695 E(IMPR)=254.505 E(VDW )=890.823 E(ELEC)=-18795.031 | | E(HARM)=0.000 E(CDIH)=10.187 E(NCS )=0.000 E(NOE )=24.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.488 E(kin)=27.387 temperature=1.902 | | Etotal =46.025 grad(E)=0.177 E(BOND)=31.791 E(ANGL)=32.127 | | E(DIHE)=4.778 E(IMPR)=10.818 E(VDW )=21.607 E(ELEC)=62.733 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=3.314 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9179.663 E(kin)=3617.292 temperature=251.250 | | Etotal =-12796.954 grad(E)=25.034 E(BOND)=1404.690 E(ANGL)=1078.326 | | E(DIHE)=2283.817 E(IMPR)=257.907 E(VDW )=866.354 E(ELEC)=-18727.400 | | E(HARM)=0.000 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=28.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.200 E(kin)=38.692 temperature=2.687 | | Etotal =99.480 grad(E)=0.308 E(BOND)=30.326 E(ANGL)=32.528 | | E(DIHE)=6.447 E(IMPR)=16.739 E(VDW )=42.919 E(ELEC)=93.088 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=4.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.01323 -0.01037 0.01097 ang. mom. [amu A/ps] : 163688.66038 48362.83712 -69950.11444 kin. ener. [Kcal/mol] : 0.11632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-9574.152 E(kin)=3260.238 temperature=226.449 | | Etotal =-12834.391 grad(E)=25.347 E(BOND)=1334.573 E(ANGL)=1144.469 | | E(DIHE)=2281.802 E(IMPR)=319.680 E(VDW )=921.105 E(ELEC)=-18866.649 | | E(HARM)=0.000 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=21.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9930.972 E(kin)=3267.013 temperature=226.920 | | Etotal =-13197.984 grad(E)=24.254 E(BOND)=1300.201 E(ANGL)=1002.182 | | E(DIHE)=2282.680 E(IMPR)=248.871 E(VDW )=872.032 E(ELEC)=-18947.396 | | E(HARM)=0.000 E(CDIH)=16.214 E(NCS )=0.000 E(NOE )=27.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9810.642 E(kin)=3283.357 temperature=228.055 | | Etotal =-13093.998 grad(E)=24.291 E(BOND)=1325.093 E(ANGL)=1009.822 | | E(DIHE)=2279.470 E(IMPR)=261.065 E(VDW )=854.628 E(ELEC)=-18862.594 | | E(HARM)=0.000 E(CDIH)=12.103 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.142 E(kin)=37.349 temperature=2.594 | | Etotal =93.144 grad(E)=0.414 E(BOND)=29.462 E(ANGL)=36.424 | | E(DIHE)=6.344 E(IMPR)=13.251 E(VDW )=30.051 E(ELEC)=31.128 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=4.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10067.984 E(kin)=3278.051 temperature=227.687 | | Etotal =-13346.036 grad(E)=23.472 E(BOND)=1283.783 E(ANGL)=992.116 | | E(DIHE)=2278.464 E(IMPR)=219.738 E(VDW )=919.749 E(ELEC)=-19078.786 | | E(HARM)=0.000 E(CDIH)=10.684 E(NCS )=0.000 E(NOE )=28.214 | | 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)=-9995.482 E(kin)=3255.376 temperature=226.112 | | Etotal =-13250.858 grad(E)=23.941 E(BOND)=1310.381 E(ANGL)=990.920 | | E(DIHE)=2275.916 E(IMPR)=248.607 E(VDW )=908.703 E(ELEC)=-19026.647 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=31.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.018 E(kin)=26.532 temperature=1.843 | | Etotal =48.036 grad(E)=0.386 E(BOND)=19.835 E(ANGL)=23.851 | | E(DIHE)=3.235 E(IMPR)=11.198 E(VDW )=31.281 E(ELEC)=53.601 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=3.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9903.062 E(kin)=3269.366 temperature=227.084 | | Etotal =-13172.428 grad(E)=24.116 E(BOND)=1317.737 E(ANGL)=1000.371 | | E(DIHE)=2277.693 E(IMPR)=254.836 E(VDW )=881.666 E(ELEC)=-18944.620 | | E(HARM)=0.000 E(CDIH)=11.127 E(NCS )=0.000 E(NOE )=28.764 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.370 E(kin)=35.287 temperature=2.451 | | Etotal =107.902 grad(E)=0.437 E(BOND)=26.169 E(ANGL)=32.204 | | E(DIHE)=5.340 E(IMPR)=13.758 E(VDW )=40.888 E(ELEC)=93.002 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=4.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10100.762 E(kin)=3251.218 temperature=225.823 | | Etotal =-13351.980 grad(E)=23.300 E(BOND)=1294.060 E(ANGL)=907.410 | | E(DIHE)=2289.203 E(IMPR)=244.693 E(VDW )=935.584 E(ELEC)=-19062.421 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=30.991 | | 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)=-10088.208 E(kin)=3242.844 temperature=225.241 | | Etotal =-13331.052 grad(E)=23.751 E(BOND)=1295.361 E(ANGL)=968.795 | | E(DIHE)=2290.380 E(IMPR)=239.856 E(VDW )=936.598 E(ELEC)=-19101.864 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=29.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.427 E(kin)=32.048 temperature=2.226 | | Etotal =33.532 grad(E)=0.365 E(BOND)=24.350 E(ANGL)=25.997 | | E(DIHE)=6.090 E(IMPR)=9.694 E(VDW )=14.422 E(ELEC)=19.122 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=2.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9964.777 E(kin)=3260.526 temperature=226.469 | | Etotal =-13225.303 grad(E)=23.994 E(BOND)=1310.278 E(ANGL)=989.846 | | E(DIHE)=2281.922 E(IMPR)=249.843 E(VDW )=899.976 E(ELEC)=-18997.035 | | E(HARM)=0.000 E(CDIH)=10.823 E(NCS )=0.000 E(NOE )=29.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.476 E(kin)=36.453 temperature=2.532 | | Etotal =117.167 grad(E)=0.449 E(BOND)=27.667 E(ANGL)=33.738 | | E(DIHE)=8.194 E(IMPR)=14.400 E(VDW )=43.063 E(ELEC)=106.690 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=4.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10128.154 E(kin)=3259.885 temperature=226.425 | | Etotal =-13388.038 grad(E)=23.564 E(BOND)=1281.139 E(ANGL)=975.171 | | E(DIHE)=2275.492 E(IMPR)=264.233 E(VDW )=893.907 E(ELEC)=-19110.738 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=22.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10132.489 E(kin)=3243.447 temperature=225.283 | | Etotal =-13375.936 grad(E)=23.661 E(BOND)=1295.320 E(ANGL)=970.692 | | E(DIHE)=2277.143 E(IMPR)=249.360 E(VDW )=899.685 E(ELEC)=-19105.968 | | E(HARM)=0.000 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.539 E(kin)=27.277 temperature=1.895 | | Etotal =29.496 grad(E)=0.302 E(BOND)=20.330 E(ANGL)=21.741 | | E(DIHE)=5.780 E(IMPR)=12.060 E(VDW )=21.700 E(ELEC)=21.416 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=2.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10006.705 E(kin)=3256.256 temperature=226.173 | | Etotal =-13262.961 grad(E)=23.911 E(BOND)=1306.539 E(ANGL)=985.057 | | E(DIHE)=2280.727 E(IMPR)=249.722 E(VDW )=899.904 E(ELEC)=-19024.268 | | E(HARM)=0.000 E(CDIH)=10.495 E(NCS )=0.000 E(NOE )=28.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.794 E(kin)=35.175 temperature=2.443 | | Etotal =121.524 grad(E)=0.441 E(BOND)=26.821 E(ANGL)=32.259 | | E(DIHE)=7.936 E(IMPR)=13.854 E(VDW )=38.840 E(ELEC)=104.291 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=3.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.01451 -0.00970 0.01733 ang. mom. [amu A/ps] : 70844.14064 30805.22911 41204.40708 kin. ener. [Kcal/mol] : 0.17460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-10496.895 E(kin)=2857.594 temperature=198.483 | | Etotal =-13354.489 grad(E)=23.748 E(BOND)=1261.014 E(ANGL)=1011.020 | | E(DIHE)=2275.492 E(IMPR)=282.059 E(VDW )=893.907 E(ELEC)=-19110.738 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=22.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10861.996 E(kin)=2897.474 temperature=201.253 | | Etotal =-13759.470 grad(E)=22.176 E(BOND)=1227.938 E(ANGL)=838.624 | | E(DIHE)=2267.593 E(IMPR)=227.337 E(VDW )=1024.352 E(ELEC)=-19383.607 | | E(HARM)=0.000 E(CDIH)=8.794 E(NCS )=0.000 E(NOE )=29.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10713.159 E(kin)=2924.082 temperature=203.101 | | Etotal =-13637.241 grad(E)=22.911 E(BOND)=1239.120 E(ANGL)=908.665 | | E(DIHE)=2271.901 E(IMPR)=238.678 E(VDW )=892.531 E(ELEC)=-19227.361 | | E(HARM)=0.000 E(CDIH)=10.958 E(NCS )=0.000 E(NOE )=28.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.193 E(kin)=32.032 temperature=2.225 | | Etotal =102.345 grad(E)=0.335 E(BOND)=23.965 E(ANGL)=36.278 | | E(DIHE)=5.025 E(IMPR)=12.505 E(VDW )=65.869 E(ELEC)=110.677 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=4.029 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10916.418 E(kin)=2880.783 temperature=200.093 | | Etotal =-13797.201 grad(E)=22.551 E(BOND)=1231.594 E(ANGL)=875.922 | | E(DIHE)=2268.263 E(IMPR)=218.457 E(VDW )=1033.758 E(ELEC)=-19468.989 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=31.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10882.026 E(kin)=2886.175 temperature=200.468 | | Etotal =-13768.201 grad(E)=22.613 E(BOND)=1226.776 E(ANGL)=880.020 | | E(DIHE)=2272.049 E(IMPR)=230.391 E(VDW )=1039.580 E(ELEC)=-19457.413 | | E(HARM)=0.000 E(CDIH)=9.838 E(NCS )=0.000 E(NOE )=30.557 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.239 E(kin)=18.572 temperature=1.290 | | Etotal =27.821 grad(E)=0.244 E(BOND)=23.245 E(ANGL)=16.784 | | E(DIHE)=5.112 E(IMPR)=9.721 E(VDW )=10.917 E(ELEC)=36.117 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=5.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10797.593 E(kin)=2905.129 temperature=201.784 | | Etotal =-13702.721 grad(E)=22.762 E(BOND)=1232.948 E(ANGL)=894.342 | | E(DIHE)=2271.975 E(IMPR)=234.535 E(VDW )=966.056 E(ELEC)=-19342.387 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=29.412 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.105 E(kin)=32.322 temperature=2.245 | | Etotal =99.559 grad(E)=0.329 E(BOND)=24.401 E(ANGL)=31.687 | | E(DIHE)=5.069 E(IMPR)=11.942 E(VDW )=87.378 E(ELEC)=141.449 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=5.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10958.647 E(kin)=2891.518 temperature=200.839 | | Etotal =-13850.165 grad(E)=22.186 E(BOND)=1185.087 E(ANGL)=878.663 | | E(DIHE)=2271.964 E(IMPR)=239.871 E(VDW )=894.202 E(ELEC)=-19360.644 | | E(HARM)=0.000 E(CDIH)=12.622 E(NCS )=0.000 E(NOE )=28.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10948.087 E(kin)=2884.495 temperature=200.351 | | Etotal =-13832.582 grad(E)=22.443 E(BOND)=1224.035 E(ANGL)=882.380 | | E(DIHE)=2273.294 E(IMPR)=218.375 E(VDW )=991.531 E(ELEC)=-19465.768 | | E(HARM)=0.000 E(CDIH)=11.393 E(NCS )=0.000 E(NOE )=32.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.136 E(kin)=20.434 temperature=1.419 | | Etotal =21.033 grad(E)=0.219 E(BOND)=17.648 E(ANGL)=13.948 | | E(DIHE)=4.595 E(IMPR)=15.392 E(VDW )=73.416 E(ELEC)=63.473 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=2.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10847.758 E(kin)=2898.251 temperature=201.307 | | Etotal =-13746.008 grad(E)=22.656 E(BOND)=1229.977 E(ANGL)=890.355 | | E(DIHE)=2272.414 E(IMPR)=229.148 E(VDW )=974.547 E(ELEC)=-19383.514 | | E(HARM)=0.000 E(CDIH)=10.730 E(NCS )=0.000 E(NOE )=30.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.995 E(kin)=30.500 temperature=2.118 | | Etotal =102.484 grad(E)=0.333 E(BOND)=22.769 E(ANGL)=27.677 | | E(DIHE)=4.955 E(IMPR)=15.234 E(VDW )=83.850 E(ELEC)=134.404 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=4.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10937.358 E(kin)=2896.803 temperature=201.206 | | Etotal =-13834.160 grad(E)=22.387 E(BOND)=1193.551 E(ANGL)=897.134 | | E(DIHE)=2286.488 E(IMPR)=219.160 E(VDW )=939.319 E(ELEC)=-19408.519 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=27.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10956.814 E(kin)=2877.253 temperature=199.848 | | Etotal =-13834.067 grad(E)=22.403 E(BOND)=1217.213 E(ANGL)=880.380 | | E(DIHE)=2271.544 E(IMPR)=216.773 E(VDW )=941.837 E(ELEC)=-19399.539 | | E(HARM)=0.000 E(CDIH)=10.414 E(NCS )=0.000 E(NOE )=27.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.134 E(kin)=18.673 temperature=1.297 | | Etotal =24.024 grad(E)=0.160 E(BOND)=19.771 E(ANGL)=14.945 | | E(DIHE)=9.750 E(IMPR)=10.542 E(VDW )=22.739 E(ELEC)=23.584 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=2.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10875.022 E(kin)=2893.001 temperature=200.942 | | Etotal =-13768.023 grad(E)=22.593 E(BOND)=1226.786 E(ANGL)=887.861 | | E(DIHE)=2272.197 E(IMPR)=226.054 E(VDW )=966.370 E(ELEC)=-19387.520 | | E(HARM)=0.000 E(CDIH)=10.651 E(NCS )=0.000 E(NOE )=29.578 | | 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 200 steps ----------------------- | E(kin)+E(total)=114.430 E(kin)=29.454 temperature=2.046 | | Etotal =97.342 grad(E)=0.318 E(BOND)=22.740 E(ANGL)=25.475 | | E(DIHE)=6.506 E(IMPR)=15.184 E(VDW )=74.853 E(ELEC)=117.199 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=4.400 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : 0.02065 0.00625 -0.01077 ang. mom. [amu A/ps] : -89415.62633 33184.50948 8993.60095 kin. ener. [Kcal/mol] : 0.16783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-11329.604 E(kin)=2485.177 temperature=172.615 | | Etotal =-13814.781 grad(E)=22.438 E(BOND)=1174.712 E(ANGL)=928.954 | | E(DIHE)=2286.488 E(IMPR)=225.559 E(VDW )=939.319 E(ELEC)=-19408.519 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=27.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11658.592 E(kin)=2519.433 temperature=174.995 | | Etotal =-14178.025 grad(E)=21.302 E(BOND)=1143.085 E(ANGL)=820.451 | | E(DIHE)=2275.901 E(IMPR)=189.762 E(VDW )=983.028 E(ELEC)=-19623.526 | | E(HARM)=0.000 E(CDIH)=11.305 E(NCS )=0.000 E(NOE )=21.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11513.109 E(kin)=2560.212 temperature=177.827 | | Etotal =-14073.321 grad(E)=21.521 E(BOND)=1162.627 E(ANGL)=825.330 | | E(DIHE)=2274.875 E(IMPR)=199.741 E(VDW )=956.759 E(ELEC)=-19530.093 | | E(HARM)=0.000 E(CDIH)=10.703 E(NCS )=0.000 E(NOE )=26.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.421 E(kin)=20.894 temperature=1.451 | | Etotal =97.796 grad(E)=0.323 E(BOND)=25.514 E(ANGL)=25.951 | | E(DIHE)=5.157 E(IMPR)=9.809 E(VDW )=10.238 E(ELEC)=58.229 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=3.202 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11758.202 E(kin)=2542.785 temperature=176.617 | | Etotal =-14300.987 grad(E)=20.703 E(BOND)=1121.661 E(ANGL)=764.031 | | E(DIHE)=2258.429 E(IMPR)=206.149 E(VDW )=1003.473 E(ELEC)=-19689.767 | | E(HARM)=0.000 E(CDIH)=10.782 E(NCS )=0.000 E(NOE )=24.256 | | 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)=-11721.427 E(kin)=2531.426 temperature=175.828 | | Etotal =-14252.853 grad(E)=21.096 E(BOND)=1145.989 E(ANGL)=793.724 | | E(DIHE)=2275.404 E(IMPR)=189.700 E(VDW )=994.781 E(ELEC)=-19688.901 | | E(HARM)=0.000 E(CDIH)=10.181 E(NCS )=0.000 E(NOE )=26.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.203 E(kin)=20.277 temperature=1.408 | | Etotal =33.823 grad(E)=0.295 E(BOND)=24.125 E(ANGL)=15.754 | | E(DIHE)=7.571 E(IMPR)=9.121 E(VDW )=10.217 E(ELEC)=25.980 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=2.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11617.268 E(kin)=2545.819 temperature=176.827 | | Etotal =-14163.087 grad(E)=21.308 E(BOND)=1154.308 E(ANGL)=809.527 | | E(DIHE)=2275.139 E(IMPR)=194.721 E(VDW )=975.770 E(ELEC)=-19609.497 | | E(HARM)=0.000 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=26.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.093 E(kin)=25.120 temperature=1.745 | | Etotal =115.810 grad(E)=0.375 E(BOND)=26.186 E(ANGL)=26.656 | | E(DIHE)=6.483 E(IMPR)=10.720 E(VDW )=21.587 E(ELEC)=91.311 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11782.639 E(kin)=2515.890 temperature=174.749 | | Etotal =-14298.529 grad(E)=20.897 E(BOND)=1153.582 E(ANGL)=783.616 | | E(DIHE)=2265.127 E(IMPR)=207.085 E(VDW )=1111.628 E(ELEC)=-19857.167 | | E(HARM)=0.000 E(CDIH)=8.452 E(NCS )=0.000 E(NOE )=29.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11772.707 E(kin)=2522.089 temperature=175.179 | | Etotal =-14294.796 grad(E)=20.997 E(BOND)=1138.591 E(ANGL)=792.568 | | E(DIHE)=2260.563 E(IMPR)=200.472 E(VDW )=1060.183 E(ELEC)=-19786.425 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=29.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.799 E(kin)=17.196 temperature=1.194 | | Etotal =19.674 grad(E)=0.236 E(BOND)=19.016 E(ANGL)=17.936 | | E(DIHE)=3.752 E(IMPR)=8.119 E(VDW )=39.371 E(ELEC)=50.327 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=4.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11669.081 E(kin)=2537.909 temperature=176.278 | | Etotal =-14206.990 grad(E)=21.205 E(BOND)=1149.069 E(ANGL)=803.874 | | E(DIHE)=2270.281 E(IMPR)=196.638 E(VDW )=1003.908 E(ELEC)=-19668.473 | | E(HARM)=0.000 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=27.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.194 E(kin)=25.385 temperature=1.763 | | Etotal =113.689 grad(E)=0.366 E(BOND)=25.151 E(ANGL)=25.394 | | E(DIHE)=8.940 E(IMPR)=10.292 E(VDW )=49.100 E(ELEC)=115.581 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=3.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11795.803 E(kin)=2529.654 temperature=175.705 | | Etotal =-14325.457 grad(E)=21.341 E(BOND)=1166.175 E(ANGL)=831.368 | | E(DIHE)=2269.643 E(IMPR)=198.136 E(VDW )=1083.592 E(ELEC)=-19905.851 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=24.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11784.865 E(kin)=2522.434 temperature=175.203 | | Etotal =-14307.299 grad(E)=20.972 E(BOND)=1144.052 E(ANGL)=799.429 | | E(DIHE)=2273.647 E(IMPR)=197.578 E(VDW )=1098.021 E(ELEC)=-19855.840 | | E(HARM)=0.000 E(CDIH)=8.170 E(NCS )=0.000 E(NOE )=27.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.385 E(kin)=18.358 temperature=1.275 | | Etotal =19.313 grad(E)=0.207 E(BOND)=19.453 E(ANGL)=16.841 | | E(DIHE)=5.587 E(IMPR)=5.495 E(VDW )=16.069 E(ELEC)=21.309 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=1.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11698.027 E(kin)=2534.040 temperature=176.009 | | Etotal =-14232.067 grad(E)=21.146 E(BOND)=1147.815 E(ANGL)=802.763 | | E(DIHE)=2271.122 E(IMPR)=196.873 E(VDW )=1027.436 E(ELEC)=-19715.315 | | E(HARM)=0.000 E(CDIH)=9.819 E(NCS )=0.000 E(NOE )=27.420 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.646 E(kin)=24.748 temperature=1.719 | | Etotal =108.045 grad(E)=0.348 E(BOND)=23.953 E(ANGL)=23.627 | | E(DIHE)=8.359 E(IMPR)=9.336 E(VDW )=59.443 E(ELEC)=129.288 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=3.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : 0.02638 -0.00426 0.03623 ang. mom. [amu A/ps] : 39773.56948 -95538.24641 -37683.53350 kin. ener. [Kcal/mol] : 0.58485 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-12119.584 E(kin)=2177.851 temperature=151.269 | | Etotal =-14297.435 grad(E)=21.477 E(BOND)=1156.612 E(ANGL)=863.409 | | E(DIHE)=2269.643 E(IMPR)=203.680 E(VDW )=1083.592 E(ELEC)=-19905.851 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=24.261 | | 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 634988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12487.955 E(kin)=2184.166 temperature=151.708 | | Etotal =-14672.121 grad(E)=19.915 E(BOND)=1090.739 E(ANGL)=734.525 | | E(DIHE)=2266.569 E(IMPR)=170.368 E(VDW )=1094.868 E(ELEC)=-20061.767 | | E(HARM)=0.000 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=25.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12362.949 E(kin)=2204.013 temperature=153.086 | | Etotal =-14566.962 grad(E)=20.344 E(BOND)=1095.572 E(ANGL)=752.972 | | E(DIHE)=2269.796 E(IMPR)=181.377 E(VDW )=1062.368 E(ELEC)=-19962.766 | | E(HARM)=0.000 E(CDIH)=8.374 E(NCS )=0.000 E(NOE )=25.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.426 E(kin)=31.231 temperature=2.169 | | Etotal =84.926 grad(E)=0.299 E(BOND)=21.699 E(ANGL)=25.848 | | E(DIHE)=7.341 E(IMPR)=8.098 E(VDW )=12.728 E(ELEC)=50.106 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=1.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12573.192 E(kin)=2164.232 temperature=150.323 | | Etotal =-14737.424 grad(E)=19.883 E(BOND)=1095.391 E(ANGL)=715.534 | | E(DIHE)=2274.366 E(IMPR)=175.113 E(VDW )=1171.301 E(ELEC)=-20201.749 | | E(HARM)=0.000 E(CDIH)=10.489 E(NCS )=0.000 E(NOE )=22.130 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12534.661 E(kin)=2169.695 temperature=150.703 | | Etotal =-14704.356 grad(E)=19.966 E(BOND)=1074.743 E(ANGL)=714.516 | | E(DIHE)=2269.660 E(IMPR)=178.044 E(VDW )=1131.295 E(ELEC)=-20105.952 | | E(HARM)=0.000 E(CDIH)=7.863 E(NCS )=0.000 E(NOE )=25.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.353 E(kin)=16.060 temperature=1.115 | | Etotal =24.655 grad(E)=0.172 E(BOND)=16.300 E(ANGL)=10.800 | | E(DIHE)=3.954 E(IMPR)=6.001 E(VDW )=18.120 E(ELEC)=41.229 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=1.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12448.805 E(kin)=2186.854 temperature=151.894 | | Etotal =-14635.659 grad(E)=20.155 E(BOND)=1085.158 E(ANGL)=733.744 | | E(DIHE)=2269.728 E(IMPR)=179.710 E(VDW )=1096.832 E(ELEC)=-20034.359 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=25.410 | | E(COUP)=0.000 E(CARB)=0.000 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)=116.092 E(kin)=30.184 temperature=2.097 | | Etotal =92.895 grad(E)=0.309 E(BOND)=21.834 E(ANGL)=27.606 | | E(DIHE)=5.896 E(IMPR)=7.319 E(VDW )=37.854 E(ELEC)=85.034 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=1.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12628.810 E(kin)=2155.254 temperature=149.700 | | Etotal =-14784.064 grad(E)=19.978 E(BOND)=1055.553 E(ANGL)=723.637 | | E(DIHE)=2266.211 E(IMPR)=179.296 E(VDW )=1151.424 E(ELEC)=-20199.835 | | E(HARM)=0.000 E(CDIH)=14.796 E(NCS )=0.000 E(NOE )=24.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12602.250 E(kin)=2166.598 temperature=150.487 | | Etotal =-14768.848 grad(E)=19.800 E(BOND)=1067.836 E(ANGL)=717.252 | | E(DIHE)=2270.997 E(IMPR)=173.773 E(VDW )=1185.699 E(ELEC)=-20218.197 | | E(HARM)=0.000 E(CDIH)=8.871 E(NCS )=0.000 E(NOE )=24.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.933 E(kin)=10.620 temperature=0.738 | | Etotal =18.558 grad(E)=0.147 E(BOND)=16.606 E(ANGL)=16.806 | | E(DIHE)=5.175 E(IMPR)=6.279 E(VDW )=22.680 E(ELEC)=23.101 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=2.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12499.953 E(kin)=2180.102 temperature=151.425 | | Etotal =-14680.055 grad(E)=20.037 E(BOND)=1079.384 E(ANGL)=728.247 | | E(DIHE)=2270.151 E(IMPR)=177.731 E(VDW )=1126.454 E(ELEC)=-20095.638 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=25.247 | | 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 150 steps ----------------------- | E(kin)+E(total)=119.590 E(kin)=27.132 temperature=1.885 | | Etotal =99.044 grad(E)=0.314 E(BOND)=21.827 E(ANGL)=25.742 | | E(DIHE)=5.698 E(IMPR)=7.529 E(VDW )=53.681 E(ELEC)=111.842 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=1.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12620.352 E(kin)=2134.679 temperature=148.270 | | Etotal =-14755.032 grad(E)=19.746 E(BOND)=1069.623 E(ANGL)=721.399 | | E(DIHE)=2281.858 E(IMPR)=185.992 E(VDW )=1166.162 E(ELEC)=-20211.116 | | E(HARM)=0.000 E(CDIH)=8.135 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12634.254 E(kin)=2157.532 temperature=149.858 | | Etotal =-14791.787 grad(E)=19.704 E(BOND)=1064.130 E(ANGL)=712.778 | | E(DIHE)=2273.314 E(IMPR)=179.288 E(VDW )=1158.505 E(ELEC)=-20212.768 | | E(HARM)=0.000 E(CDIH)=8.570 E(NCS )=0.000 E(NOE )=24.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.891 E(kin)=12.510 temperature=0.869 | | Etotal =15.004 grad(E)=0.142 E(BOND)=17.479 E(ANGL)=13.406 | | E(DIHE)=3.657 E(IMPR)=7.108 E(VDW )=9.566 E(ELEC)=19.827 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=3.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12533.529 E(kin)=2174.460 temperature=151.034 | | Etotal =-14707.988 grad(E)=19.954 E(BOND)=1075.570 E(ANGL)=724.379 | | E(DIHE)=2270.942 E(IMPR)=178.121 E(VDW )=1134.467 E(ELEC)=-20124.921 | | E(HARM)=0.000 E(CDIH)=8.419 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 200 steps ----------------------- | E(kin)+E(total)=118.828 E(kin)=26.206 temperature=1.820 | | Etotal =98.764 grad(E)=0.316 E(BOND)=21.848 E(ANGL)=24.224 | | E(DIHE)=5.437 E(IMPR)=7.457 E(VDW )=48.752 E(ELEC)=109.783 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=2.495 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.01513 0.01028 -0.00558 ang. mom. [amu A/ps] : -1274.03741 -18558.15011 34365.65238 kin. ener. [Kcal/mol] : 0.10552 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-12898.212 E(kin)=1823.205 temperature=126.636 | | Etotal =-14721.418 grad(E)=19.932 E(BOND)=1069.623 E(ANGL)=750.091 | | E(DIHE)=2281.858 E(IMPR)=190.914 E(VDW )=1166.162 E(ELEC)=-20211.116 | | E(HARM)=0.000 E(CDIH)=8.135 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 | ------------------------------------------------------------------------------- NBONDS: found 638733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13332.868 E(kin)=1837.865 temperature=127.654 | | Etotal =-15170.733 grad(E)=17.884 E(BOND)=994.342 E(ANGL)=628.701 | | E(DIHE)=2262.460 E(IMPR)=165.427 E(VDW )=1158.583 E(ELEC)=-20416.749 | | E(HARM)=0.000 E(CDIH)=10.197 E(NCS )=0.000 E(NOE )=26.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13164.361 E(kin)=1852.403 temperature=128.664 | | Etotal =-15016.764 grad(E)=18.534 E(BOND)=1015.385 E(ANGL)=663.672 | | E(DIHE)=2275.007 E(IMPR)=173.813 E(VDW )=1115.576 E(ELEC)=-20292.392 | | E(HARM)=0.000 E(CDIH)=8.980 E(NCS )=0.000 E(NOE )=23.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.528 E(kin)=25.747 temperature=1.788 | | Etotal =107.092 grad(E)=0.393 E(BOND)=21.190 E(ANGL)=24.474 | | E(DIHE)=7.483 E(IMPR)=4.549 E(VDW )=22.907 E(ELEC)=69.247 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=2.258 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13405.178 E(kin)=1801.777 temperature=125.148 | | Etotal =-15206.955 grad(E)=17.952 E(BOND)=1021.596 E(ANGL)=596.905 | | E(DIHE)=2272.983 E(IMPR)=170.813 E(VDW )=1297.196 E(ELEC)=-20596.738 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=22.882 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13379.672 E(kin)=1807.755 temperature=125.563 | | Etotal =-15187.428 grad(E)=18.025 E(BOND)=997.798 E(ANGL)=629.122 | | E(DIHE)=2267.954 E(IMPR)=159.881 E(VDW )=1254.740 E(ELEC)=-20531.786 | | E(HARM)=0.000 E(CDIH)=9.069 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.839 E(kin)=12.706 temperature=0.883 | | Etotal =22.427 grad(E)=0.210 E(BOND)=13.590 E(ANGL)=16.417 | | E(DIHE)=3.924 E(IMPR)=5.928 E(VDW )=44.098 E(ELEC)=55.817 | | E(HARM)=0.000 E(CDIH)=2.081 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 100 steps ----------------------------- | E(kin)+E(total)=-13272.017 E(kin)=1830.079 temperature=127.114 | | Etotal =-15102.096 grad(E)=18.279 E(BOND)=1006.592 E(ANGL)=646.397 | | E(DIHE)=2271.481 E(IMPR)=166.847 E(VDW )=1185.158 E(ELEC)=-20412.089 | | E(HARM)=0.000 E(CDIH)=9.024 E(NCS )=0.000 E(NOE )=24.495 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.829 E(kin)=30.175 temperature=2.096 | | Etotal =115.184 grad(E)=0.405 E(BOND)=19.854 E(ANGL)=27.068 | | E(DIHE)=6.938 E(IMPR)=8.743 E(VDW )=77.951 E(ELEC)=135.214 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=2.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13417.864 E(kin)=1798.602 temperature=124.927 | | Etotal =-15216.466 grad(E)=17.791 E(BOND)=1018.611 E(ANGL)=639.002 | | E(DIHE)=2266.963 E(IMPR)=148.571 E(VDW )=1198.143 E(ELEC)=-20518.362 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=24.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13419.140 E(kin)=1800.892 temperature=125.086 | | Etotal =-15220.032 grad(E)=17.923 E(BOND)=989.095 E(ANGL)=616.617 | | E(DIHE)=2268.234 E(IMPR)=163.157 E(VDW )=1237.274 E(ELEC)=-20527.789 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=24.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.547 E(kin)=11.161 temperature=0.775 | | Etotal =11.671 grad(E)=0.159 E(BOND)=16.444 E(ANGL)=12.931 | | E(DIHE)=2.568 E(IMPR)=5.588 E(VDW )=29.857 E(ELEC)=38.274 | | E(HARM)=0.000 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=1.414 | | 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)=-13321.058 E(kin)=1820.350 temperature=126.438 | | Etotal =-15141.408 grad(E)=18.161 E(BOND)=1000.759 E(ANGL)=636.470 | | E(DIHE)=2270.398 E(IMPR)=165.617 E(VDW )=1202.530 E(ELEC)=-20450.656 | | E(HARM)=0.000 E(CDIH)=8.855 E(NCS )=0.000 E(NOE )=24.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.337 E(kin)=28.946 temperature=2.011 | | Etotal =109.459 grad(E)=0.382 E(BOND)=20.517 E(ANGL)=27.226 | | E(DIHE)=6.052 E(IMPR)=8.025 E(VDW )=70.368 E(ELEC)=125.106 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=2.336 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13418.709 E(kin)=1799.501 temperature=124.990 | | Etotal =-15218.210 grad(E)=17.876 E(BOND)=1004.248 E(ANGL)=637.253 | | E(DIHE)=2263.977 E(IMPR)=147.388 E(VDW )=1196.282 E(ELEC)=-20503.922 | | E(HARM)=0.000 E(CDIH)=12.048 E(NCS )=0.000 E(NOE )=24.516 | | 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)=-13425.446 E(kin)=1800.204 temperature=125.038 | | Etotal =-15225.650 grad(E)=17.881 E(BOND)=989.461 E(ANGL)=630.071 | | E(DIHE)=2265.284 E(IMPR)=160.593 E(VDW )=1179.036 E(ELEC)=-20481.847 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=24.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.906 E(kin)=11.483 temperature=0.798 | | Etotal =12.866 grad(E)=0.131 E(BOND)=18.223 E(ANGL)=12.457 | | E(DIHE)=2.821 E(IMPR)=5.209 E(VDW )=12.894 E(ELEC)=14.539 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=2.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13347.155 E(kin)=1815.313 temperature=126.088 | | Etotal =-15162.468 grad(E)=18.091 E(BOND)=997.935 E(ANGL)=634.870 | | E(DIHE)=2269.120 E(IMPR)=164.361 E(VDW )=1196.657 E(ELEC)=-20458.454 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=24.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.874 E(kin)=27.156 temperature=1.886 | | Etotal =101.774 grad(E)=0.358 E(BOND)=20.559 E(ANGL)=24.544 | | E(DIHE)=5.862 E(IMPR)=7.734 E(VDW )=62.119 E(ELEC)=109.425 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=2.386 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : 0.01013 -0.02049 0.00312 ang. mom. [amu A/ps] : 14662.08400 19726.08434 30510.89084 kin. ener. [Kcal/mol] : 0.15354 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-13758.752 E(kin)=1435.579 temperature=99.712 | | Etotal =-15194.331 grad(E)=17.999 E(BOND)=1004.248 E(ANGL)=661.132 | | E(DIHE)=2263.977 E(IMPR)=147.388 E(VDW )=1196.282 E(ELEC)=-20503.922 | | E(HARM)=0.000 E(CDIH)=12.048 E(NCS )=0.000 E(NOE )=24.516 | | 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 641364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14149.240 E(kin)=1464.400 temperature=101.714 | | Etotal =-15613.640 grad(E)=16.068 E(BOND)=918.716 E(ANGL)=555.986 | | E(DIHE)=2251.960 E(IMPR)=143.302 E(VDW )=1184.591 E(ELEC)=-20700.078 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=25.652 | | 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)=-13996.003 E(kin)=1487.261 temperature=103.302 | | Etotal =-15483.263 grad(E)=16.756 E(BOND)=925.911 E(ANGL)=573.190 | | E(DIHE)=2255.618 E(IMPR)=149.529 E(VDW )=1162.046 E(ELEC)=-20581.695 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=25.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.448 E(kin)=24.690 temperature=1.715 | | Etotal =106.408 grad(E)=0.370 E(BOND)=23.034 E(ANGL)=25.994 | | E(DIHE)=3.606 E(IMPR)=7.203 E(VDW )=11.886 E(ELEC)=66.386 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=2.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14191.381 E(kin)=1432.787 temperature=99.518 | | Etotal =-15624.168 grad(E)=16.234 E(BOND)=924.018 E(ANGL)=552.182 | | E(DIHE)=2261.461 E(IMPR)=130.432 E(VDW )=1319.541 E(ELEC)=-20842.905 | | E(HARM)=0.000 E(CDIH)=8.165 E(NCS )=0.000 E(NOE )=22.937 | | 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)=-14172.627 E(kin)=1444.286 temperature=100.317 | | Etotal =-15616.913 grad(E)=16.291 E(BOND)=905.974 E(ANGL)=540.103 | | E(DIHE)=2257.979 E(IMPR)=140.360 E(VDW )=1258.327 E(ELEC)=-20752.507 | | E(HARM)=0.000 E(CDIH)=8.411 E(NCS )=0.000 E(NOE )=24.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.124 E(kin)=11.589 temperature=0.805 | | Etotal =17.132 grad(E)=0.157 E(BOND)=18.200 E(ANGL)=9.909 | | E(DIHE)=3.271 E(IMPR)=5.531 E(VDW )=32.201 E(ELEC)=48.493 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=1.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14084.315 E(kin)=1465.774 temperature=101.810 | | Etotal =-15550.088 grad(E)=16.524 E(BOND)=915.943 E(ANGL)=556.647 | | E(DIHE)=2256.798 E(IMPR)=144.944 E(VDW )=1210.186 E(ELEC)=-20667.101 | | E(HARM)=0.000 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=24.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.573 E(kin)=28.873 temperature=2.005 | | Etotal =101.359 grad(E)=0.367 E(BOND)=23.028 E(ANGL)=25.703 | | E(DIHE)=3.639 E(IMPR)=7.890 E(VDW )=53.913 E(ELEC)=103.313 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=1.690 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14200.573 E(kin)=1435.167 temperature=99.684 | | Etotal =-15635.740 grad(E)=16.148 E(BOND)=893.565 E(ANGL)=536.801 | | E(DIHE)=2262.245 E(IMPR)=143.538 E(VDW )=1310.690 E(ELEC)=-20820.913 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=28.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14197.299 E(kin)=1440.991 temperature=100.088 | | Etotal =-15638.290 grad(E)=16.202 E(BOND)=907.175 E(ANGL)=542.502 | | E(DIHE)=2263.145 E(IMPR)=140.165 E(VDW )=1330.427 E(ELEC)=-20853.266 | | E(HARM)=0.000 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=23.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.337 E(kin)=8.627 temperature=0.599 | | Etotal =8.807 grad(E)=0.134 E(BOND)=17.104 E(ANGL)=9.877 | | E(DIHE)=1.913 E(IMPR)=5.770 E(VDW )=8.450 E(ELEC)=23.199 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=3.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14121.976 E(kin)=1457.513 temperature=101.236 | | Etotal =-15579.489 grad(E)=16.416 E(BOND)=913.020 E(ANGL)=551.932 | | E(DIHE)=2258.914 E(IMPR)=143.351 E(VDW )=1250.267 E(ELEC)=-20729.156 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=24.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.842 E(kin)=26.778 temperature=1.860 | | Etotal =92.756 grad(E)=0.345 E(BOND)=21.636 E(ANGL)=22.746 | | E(DIHE)=4.359 E(IMPR)=7.594 E(VDW )=71.933 E(ELEC)=122.461 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=2.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14197.860 E(kin)=1422.996 temperature=98.838 | | Etotal =-15620.856 grad(E)=16.333 E(BOND)=913.240 E(ANGL)=562.818 | | E(DIHE)=2267.804 E(IMPR)=141.315 E(VDW )=1243.785 E(ELEC)=-20782.957 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=26.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14197.416 E(kin)=1439.231 temperature=99.966 | | Etotal =-15636.648 grad(E)=16.186 E(BOND)=906.622 E(ANGL)=540.868 | | E(DIHE)=2264.199 E(IMPR)=148.436 E(VDW )=1265.706 E(ELEC)=-20794.381 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=23.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.718 E(kin)=10.157 temperature=0.706 | | Etotal =10.779 grad(E)=0.155 E(BOND)=15.348 E(ANGL)=9.081 | | E(DIHE)=3.739 E(IMPR)=4.864 E(VDW )=21.347 E(ELEC)=21.380 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=2.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14140.836 E(kin)=1452.942 temperature=100.918 | | Etotal =-15593.779 grad(E)=16.359 E(BOND)=911.421 E(ANGL)=549.166 | | E(DIHE)=2260.235 E(IMPR)=144.622 E(VDW )=1254.126 E(ELEC)=-20745.462 | | E(HARM)=0.000 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=24.257 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.710 E(kin)=25.025 temperature=1.738 | | Etotal =84.229 grad(E)=0.324 E(BOND)=20.436 E(ANGL)=20.775 | | E(DIHE)=4.794 E(IMPR)=7.350 E(VDW )=63.556 E(ELEC)=110.270 | | E(HARM)=0.000 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=2.315 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.01992 0.00814 -0.01224 ang. mom. [amu A/ps] : -83224.38963 8429.86165 49493.70290 kin. ener. [Kcal/mol] : 0.17690 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-14564.889 E(kin)=1055.967 temperature=73.345 | | Etotal =-15620.856 grad(E)=16.333 E(BOND)=913.240 E(ANGL)=562.818 | | E(DIHE)=2267.804 E(IMPR)=141.315 E(VDW )=1243.785 E(ELEC)=-20782.957 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=26.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14941.931 E(kin)=1105.230 temperature=76.767 | | Etotal =-16047.161 grad(E)=13.966 E(BOND)=827.719 E(ANGL)=461.911 | | E(DIHE)=2252.256 E(IMPR)=124.325 E(VDW )=1301.698 E(ELEC)=-21046.527 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=24.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14793.357 E(kin)=1126.078 temperature=78.215 | | Etotal =-15919.435 grad(E)=14.601 E(BOND)=839.502 E(ANGL)=487.691 | | E(DIHE)=2257.626 E(IMPR)=129.808 E(VDW )=1233.265 E(ELEC)=-20899.184 | | E(HARM)=0.000 E(CDIH)=7.872 E(NCS )=0.000 E(NOE )=23.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.450 E(kin)=25.594 temperature=1.778 | | Etotal =100.610 grad(E)=0.459 E(BOND)=20.246 E(ANGL)=24.123 | | E(DIHE)=6.001 E(IMPR)=4.687 E(VDW )=27.645 E(ELEC)=77.327 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=1.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14996.777 E(kin)=1090.505 temperature=75.744 | | Etotal =-16087.282 grad(E)=13.746 E(BOND)=845.558 E(ANGL)=463.478 | | E(DIHE)=2258.495 E(IMPR)=112.212 E(VDW )=1400.164 E(ELEC)=-21200.526 | | E(HARM)=0.000 E(CDIH)=7.877 E(NCS )=0.000 E(NOE )=25.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14974.750 E(kin)=1086.018 temperature=75.433 | | Etotal =-16060.768 grad(E)=14.046 E(BOND)=823.850 E(ANGL)=464.826 | | E(DIHE)=2256.988 E(IMPR)=118.425 E(VDW )=1365.005 E(ELEC)=-21121.667 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.049 E(kin)=11.608 temperature=0.806 | | Etotal =17.440 grad(E)=0.221 E(BOND)=11.818 E(ANGL)=8.614 | | E(DIHE)=1.638 E(IMPR)=4.062 E(VDW )=37.880 E(ELEC)=50.390 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=2.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14884.054 E(kin)=1106.048 temperature=76.824 | | Etotal =-15990.102 grad(E)=14.324 E(BOND)=831.676 E(ANGL)=476.258 | | E(DIHE)=2257.307 E(IMPR)=124.116 E(VDW )=1299.135 E(ELEC)=-21010.426 | | E(HARM)=0.000 E(CDIH)=7.926 E(NCS )=0.000 E(NOE )=23.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.961 E(kin)=28.215 temperature=1.960 | | Etotal =101.030 grad(E)=0.455 E(BOND)=18.331 E(ANGL)=21.419 | | E(DIHE)=4.410 E(IMPR)=7.185 E(VDW )=73.745 E(ELEC)=128.973 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=2.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15012.679 E(kin)=1078.283 temperature=74.895 | | Etotal =-16090.962 grad(E)=13.858 E(BOND)=838.263 E(ANGL)=463.926 | | E(DIHE)=2249.878 E(IMPR)=121.274 E(VDW )=1338.174 E(ELEC)=-21131.727 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=25.130 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15015.815 E(kin)=1081.599 temperature=75.126 | | Etotal =-16097.413 grad(E)=13.923 E(BOND)=820.286 E(ANGL)=456.139 | | E(DIHE)=2251.129 E(IMPR)=119.565 E(VDW )=1371.424 E(ELEC)=-21146.745 | | E(HARM)=0.000 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=23.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.303 E(kin)=10.452 temperature=0.726 | | Etotal =11.632 grad(E)=0.150 E(BOND)=12.858 E(ANGL)=10.203 | | E(DIHE)=2.624 E(IMPR)=3.884 E(VDW )=13.541 E(ELEC)=21.824 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=2.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14927.974 E(kin)=1097.898 temperature=76.258 | | Etotal =-16025.872 grad(E)=14.190 E(BOND)=827.879 E(ANGL)=469.552 | | E(DIHE)=2255.248 E(IMPR)=122.599 E(VDW )=1323.231 E(ELEC)=-21055.866 | | E(HARM)=0.000 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=23.841 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.180 E(kin)=26.457 temperature=1.838 | | Etotal =96.999 grad(E)=0.426 E(BOND)=17.549 E(ANGL)=20.748 | | E(DIHE)=4.873 E(IMPR)=6.637 E(VDW )=69.627 E(ELEC)=124.007 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=2.299 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15002.680 E(kin)=1073.795 temperature=74.584 | | Etotal =-16076.475 grad(E)=14.112 E(BOND)=813.196 E(ANGL)=478.713 | | E(DIHE)=2247.366 E(IMPR)=116.716 E(VDW )=1321.083 E(ELEC)=-21086.822 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=24.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15008.644 E(kin)=1078.670 temperature=74.922 | | Etotal =-16087.314 grad(E)=13.952 E(BOND)=819.885 E(ANGL)=461.537 | | E(DIHE)=2246.713 E(IMPR)=118.691 E(VDW )=1321.280 E(ELEC)=-21087.037 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=24.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.927 E(kin)=6.987 temperature=0.485 | | Etotal =7.205 grad(E)=0.111 E(BOND)=15.514 E(ANGL)=7.952 | | E(DIHE)=2.140 E(IMPR)=2.995 E(VDW )=6.550 E(ELEC)=16.597 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=1.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14948.142 E(kin)=1093.091 temperature=75.924 | | Etotal =-16041.233 grad(E)=14.131 E(BOND)=825.881 E(ANGL)=467.548 | | E(DIHE)=2253.114 E(IMPR)=121.622 E(VDW )=1322.744 E(ELEC)=-21063.659 | | E(HARM)=0.000 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=24.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.148 E(kin)=24.628 temperature=1.711 | | Etotal =88.190 grad(E)=0.387 E(BOND)=17.410 E(ANGL)=18.727 | | E(DIHE)=5.711 E(IMPR)=6.176 E(VDW )=60.394 E(ELEC)=108.555 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=2.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : -0.00592 0.00810 -0.00473 ang. mom. [amu A/ps] : -50926.64212 55739.57448 2788.74302 kin. ener. [Kcal/mol] : 0.03550 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-15354.779 E(kin)=721.695 temperature=50.127 | | Etotal =-16076.475 grad(E)=14.112 E(BOND)=813.196 E(ANGL)=478.713 | | E(DIHE)=2247.366 E(IMPR)=116.716 E(VDW )=1321.083 E(ELEC)=-21086.822 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=24.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15739.102 E(kin)=728.037 temperature=50.568 | | Etotal =-16467.140 grad(E)=11.701 E(BOND)=751.050 E(ANGL)=384.148 | | E(DIHE)=2244.347 E(IMPR)=110.440 E(VDW )=1374.079 E(ELEC)=-21358.712 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=22.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15605.476 E(kin)=766.504 temperature=53.240 | | Etotal =-16371.980 grad(E)=12.072 E(BOND)=745.543 E(ANGL)=399.056 | | E(DIHE)=2246.401 E(IMPR)=107.382 E(VDW )=1330.278 E(ELEC)=-21229.264 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=22.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.864 E(kin)=29.661 temperature=2.060 | | Etotal =95.907 grad(E)=0.554 E(BOND)=21.353 E(ANGL)=21.708 | | E(DIHE)=1.805 E(IMPR)=4.252 E(VDW )=23.153 E(ELEC)=78.110 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=0.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15796.953 E(kin)=719.630 temperature=49.984 | | Etotal =-16516.583 grad(E)=11.170 E(BOND)=752.966 E(ANGL)=368.366 | | E(DIHE)=2246.357 E(IMPR)=98.232 E(VDW )=1435.554 E(ELEC)=-21449.040 | | E(HARM)=0.000 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=23.796 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15772.855 E(kin)=726.369 temperature=50.452 | | Etotal =-16499.224 grad(E)=11.453 E(BOND)=732.706 E(ANGL)=380.696 | | E(DIHE)=2243.237 E(IMPR)=101.774 E(VDW )=1404.891 E(ELEC)=-21391.618 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=22.354 | | 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)=18.461 E(kin)=11.096 temperature=0.771 | | Etotal =19.613 grad(E)=0.233 E(BOND)=14.667 E(ANGL)=7.777 | | E(DIHE)=1.171 E(IMPR)=2.507 E(VDW )=21.398 E(ELEC)=41.477 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=1.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15689.166 E(kin)=746.436 temperature=51.846 | | Etotal =-16435.602 grad(E)=11.762 E(BOND)=739.125 E(ANGL)=389.876 | | E(DIHE)=2244.819 E(IMPR)=104.578 E(VDW )=1367.585 E(ELEC)=-21310.441 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=22.495 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.326 E(kin)=30.069 temperature=2.089 | | Etotal =94.017 grad(E)=0.526 E(BOND)=19.409 E(ANGL)=18.712 | | E(DIHE)=2.195 E(IMPR)=4.477 E(VDW )=43.460 E(ELEC)=102.472 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=1.018 | | 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 650105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15780.941 E(kin)=727.477 temperature=50.529 | | Etotal =-16508.418 grad(E)=11.432 E(BOND)=724.294 E(ANGL)=374.766 | | E(DIHE)=2243.683 E(IMPR)=105.882 E(VDW )=1406.623 E(ELEC)=-21394.718 | | E(HARM)=0.000 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=23.747 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15789.427 E(kin)=718.360 temperature=49.896 | | Etotal =-16507.787 grad(E)=11.387 E(BOND)=728.949 E(ANGL)=376.053 | | E(DIHE)=2244.752 E(IMPR)=106.050 E(VDW )=1424.432 E(ELEC)=-21417.838 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=23.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.965 E(kin)=8.443 temperature=0.586 | | Etotal =9.609 grad(E)=0.168 E(BOND)=14.163 E(ANGL)=4.794 | | E(DIHE)=1.449 E(IMPR)=2.761 E(VDW )=7.595 E(ELEC)=14.387 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=0.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15722.586 E(kin)=737.077 temperature=51.196 | | Etotal =-16459.663 grad(E)=11.637 E(BOND)=735.733 E(ANGL)=385.269 | | E(DIHE)=2244.797 E(IMPR)=105.069 E(VDW )=1386.534 E(ELEC)=-21346.240 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=22.847 | | 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)=108.326 E(kin)=28.314 temperature=1.967 | | Etotal =84.152 grad(E)=0.474 E(BOND)=18.467 E(ANGL)=16.839 | | E(DIHE)=1.978 E(IMPR)=4.048 E(VDW )=44.683 E(ELEC)=98.145 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=1.111 | | 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 650660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15770.944 E(kin)=713.154 temperature=49.534 | | Etotal =-16484.098 grad(E)=11.597 E(BOND)=739.695 E(ANGL)=391.485 | | E(DIHE)=2250.238 E(IMPR)=99.696 E(VDW )=1372.938 E(ELEC)=-21368.502 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=25.317 | | 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)=-15777.624 E(kin)=718.435 temperature=49.901 | | Etotal =-16496.059 grad(E)=11.432 E(BOND)=726.294 E(ANGL)=378.721 | | E(DIHE)=2245.351 E(IMPR)=105.981 E(VDW )=1369.031 E(ELEC)=-21351.260 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=23.014 | | 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)=3.325 E(kin)=7.278 temperature=0.506 | | Etotal =7.901 grad(E)=0.141 E(BOND)=14.047 E(ANGL)=6.640 | | E(DIHE)=3.473 E(IMPR)=4.839 E(VDW )=13.710 E(ELEC)=18.870 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=1.832 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15736.345 E(kin)=732.417 temperature=50.872 | | Etotal =-16468.762 grad(E)=11.586 E(BOND)=733.373 E(ANGL)=383.632 | | E(DIHE)=2244.935 E(IMPR)=105.297 E(VDW )=1382.158 E(ELEC)=-21347.495 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=22.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.807 E(kin)=26.071 temperature=1.811 | | Etotal =74.667 grad(E)=0.426 E(BOND)=17.939 E(ANGL)=15.222 | | E(DIHE)=2.451 E(IMPR)=4.278 E(VDW )=40.023 E(ELEC)=85.546 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=1.330 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 velocity [A/ps] : 0.00715 -0.01415 -0.00897 ang. mom. [amu A/ps] : -3142.05704 39196.14141 -352.28381 kin. ener. [Kcal/mol] : 0.09576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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)=-16125.145 E(kin)=358.953 temperature=24.932 | | Etotal =-16484.098 grad(E)=11.597 E(BOND)=739.695 E(ANGL)=391.485 | | E(DIHE)=2250.238 E(IMPR)=99.696 E(VDW )=1372.938 E(ELEC)=-21368.502 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=25.317 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16507.144 E(kin)=371.871 temperature=25.829 | | Etotal =-16879.015 grad(E)=8.173 E(BOND)=646.596 E(ANGL)=302.861 | | E(DIHE)=2240.851 E(IMPR)=84.734 E(VDW )=1420.915 E(ELEC)=-21604.892 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=23.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16373.521 E(kin)=406.456 temperature=28.232 | | Etotal =-16779.977 grad(E)=8.749 E(BOND)=654.950 E(ANGL)=315.423 | | E(DIHE)=2243.343 E(IMPR)=89.249 E(VDW )=1377.306 E(ELEC)=-21489.622 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=22.894 | | 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)=115.164 E(kin)=28.326 temperature=1.967 | | Etotal =92.041 grad(E)=0.731 E(BOND)=17.692 E(ANGL)=17.634 | | E(DIHE)=4.005 E(IMPR)=2.430 E(VDW )=20.347 E(ELEC)=76.744 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=1.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16552.557 E(kin)=365.507 temperature=25.387 | | Etotal =-16918.064 grad(E)=7.741 E(BOND)=662.222 E(ANGL)=298.326 | | E(DIHE)=2241.419 E(IMPR)=81.245 E(VDW )=1489.197 E(ELEC)=-21718.407 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=22.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16531.997 E(kin)=365.151 temperature=25.363 | | Etotal =-16897.148 grad(E)=7.948 E(BOND)=641.649 E(ANGL)=300.432 | | E(DIHE)=2239.902 E(IMPR)=84.464 E(VDW )=1454.418 E(ELEC)=-21646.394 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=22.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.065 E(kin)=6.655 temperature=0.462 | | Etotal =13.472 grad(E)=0.235 E(BOND)=11.658 E(ANGL)=6.076 | | E(DIHE)=1.362 E(IMPR)=1.361 E(VDW )=19.396 E(ELEC)=34.436 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=0.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16452.759 E(kin)=385.804 temperature=26.797 | | Etotal =-16838.563 grad(E)=8.348 E(BOND)=648.300 E(ANGL)=307.927 | | E(DIHE)=2241.623 E(IMPR)=86.857 E(VDW )=1415.862 E(ELEC)=-21568.008 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=22.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.942 E(kin)=29.152 temperature=2.025 | | Etotal =88.084 grad(E)=0.675 E(BOND)=16.392 E(ANGL)=15.170 | | E(DIHE)=3.451 E(IMPR)=3.099 E(VDW )=43.378 E(ELEC)=98.398 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=1.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16554.676 E(kin)=363.607 temperature=25.255 | | Etotal =-16918.284 grad(E)=7.781 E(BOND)=644.973 E(ANGL)=292.036 | | E(DIHE)=2240.705 E(IMPR)=86.403 E(VDW )=1441.376 E(ELEC)=-21650.201 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=20.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16561.024 E(kin)=360.222 temperature=25.020 | | Etotal =-16921.246 grad(E)=7.800 E(BOND)=641.189 E(ANGL)=295.759 | | E(DIHE)=2239.013 E(IMPR)=80.979 E(VDW )=1472.749 E(ELEC)=-21678.330 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=21.354 | | 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)=3.783 E(kin)=5.434 temperature=0.377 | | Etotal =5.941 grad(E)=0.122 E(BOND)=10.563 E(ANGL)=4.045 | | E(DIHE)=1.495 E(IMPR)=1.973 E(VDW )=18.110 E(ELEC)=23.321 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=0.658 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16488.847 E(kin)=377.276 temperature=26.205 | | Etotal =-16866.124 grad(E)=8.165 E(BOND)=645.929 E(ANGL)=303.871 | | E(DIHE)=2240.753 E(IMPR)=84.897 E(VDW )=1434.824 E(ELEC)=-21604.782 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=22.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.136 E(kin)=26.867 temperature=1.866 | | Etotal =81.875 grad(E)=0.613 E(BOND)=15.085 E(ANGL)=13.848 | | E(DIHE)=3.193 E(IMPR)=3.921 E(VDW )=45.639 E(ELEC)=96.647 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=1.255 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16526.497 E(kin)=353.727 temperature=24.569 | | Etotal =-16880.224 grad(E)=8.151 E(BOND)=640.902 E(ANGL)=302.993 | | E(DIHE)=2242.317 E(IMPR)=81.060 E(VDW )=1401.259 E(ELEC)=-21577.782 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=22.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16545.298 E(kin)=356.368 temperature=24.753 | | Etotal =-16901.665 grad(E)=7.889 E(BOND)=640.067 E(ANGL)=297.089 | | E(DIHE)=2241.092 E(IMPR)=82.139 E(VDW )=1413.669 E(ELEC)=-21603.409 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=21.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.204 E(kin)=3.817 temperature=0.265 | | Etotal =11.287 grad(E)=0.114 E(BOND)=11.203 E(ANGL)=4.925 | | E(DIHE)=1.204 E(IMPR)=1.972 E(VDW )=13.530 E(ELEC)=22.300 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=1.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16502.960 E(kin)=372.049 temperature=25.842 | | Etotal =-16875.009 grad(E)=8.096 E(BOND)=644.464 E(ANGL)=302.176 | | E(DIHE)=2240.837 E(IMPR)=84.208 E(VDW )=1429.535 E(ELEC)=-21604.439 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=22.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.222 E(kin)=25.040 temperature=1.739 | | Etotal =72.776 grad(E)=0.547 E(BOND)=14.439 E(ANGL)=12.590 | | E(DIHE)=2.834 E(IMPR)=3.733 E(VDW )=41.132 E(ELEC)=84.440 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=1.251 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.62549 -21.58222 11.15895 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= 14490 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16880.224 grad(E)=8.151 E(BOND)=640.902 E(ANGL)=302.993 | | E(DIHE)=2242.317 E(IMPR)=81.060 E(VDW )=1401.259 E(ELEC)=-21577.782 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=22.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16888.225 grad(E)=7.853 E(BOND)=637.426 E(ANGL)=299.722 | | E(DIHE)=2242.253 E(IMPR)=80.322 E(VDW )=1401.163 E(ELEC)=-21578.101 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=22.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16946.748 grad(E)=5.433 E(BOND)=611.120 E(ANGL)=276.374 | | E(DIHE)=2241.726 E(IMPR)=75.916 E(VDW )=1400.399 E(ELEC)=-21580.980 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=22.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16991.083 grad(E)=4.674 E(BOND)=585.800 E(ANGL)=262.255 | | E(DIHE)=2240.972 E(IMPR)=78.654 E(VDW )=1399.396 E(ELEC)=-21586.483 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=22.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.405 grad(E)=6.862 E(BOND)=567.967 E(ANGL)=258.249 | | E(DIHE)=2240.641 E(IMPR)=87.643 E(VDW )=1397.653 E(ELEC)=-21588.614 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=21.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17014.991 grad(E)=4.203 E(BOND)=572.111 E(ANGL)=258.948 | | E(DIHE)=2240.729 E(IMPR)=74.760 E(VDW )=1398.208 E(ELEC)=-21587.880 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=22.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17041.630 grad(E)=2.330 E(BOND)=560.600 E(ANGL)=251.440 | | E(DIHE)=2240.625 E(IMPR)=69.587 E(VDW )=1396.586 E(ELEC)=-21588.444 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=21.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17046.083 grad(E)=2.738 E(BOND)=558.747 E(ANGL)=249.056 | | E(DIHE)=2240.600 E(IMPR)=70.668 E(VDW )=1395.711 E(ELEC)=-21588.795 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=21.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17057.001 grad(E)=3.023 E(BOND)=555.632 E(ANGL)=245.100 | | E(DIHE)=2240.144 E(IMPR)=70.500 E(VDW )=1394.530 E(ELEC)=-21590.573 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=21.639 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17057.337 grad(E)=2.546 E(BOND)=555.784 E(ANGL)=245.458 | | E(DIHE)=2240.201 E(IMPR)=69.141 E(VDW )=1394.691 E(ELEC)=-21590.311 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=21.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17068.917 grad(E)=2.402 E(BOND)=552.792 E(ANGL)=242.466 | | E(DIHE)=2239.964 E(IMPR)=68.375 E(VDW )=1393.673 E(ELEC)=-21593.684 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=21.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17069.352 grad(E)=2.905 E(BOND)=552.608 E(ANGL)=242.067 | | E(DIHE)=2239.917 E(IMPR)=69.606 E(VDW )=1393.460 E(ELEC)=-21594.475 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=21.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17081.908 grad(E)=2.639 E(BOND)=551.335 E(ANGL)=239.961 | | E(DIHE)=2239.582 E(IMPR)=68.491 E(VDW )=1392.206 E(ELEC)=-21600.813 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=21.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17081.934 grad(E)=2.761 E(BOND)=551.400 E(ANGL)=239.940 | | E(DIHE)=2239.569 E(IMPR)=68.789 E(VDW )=1392.157 E(ELEC)=-21601.114 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=21.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17091.102 grad(E)=2.891 E(BOND)=551.169 E(ANGL)=238.832 | | E(DIHE)=2239.307 E(IMPR)=69.815 E(VDW )=1390.971 E(ELEC)=-21608.538 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=21.438 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17091.459 grad(E)=2.381 E(BOND)=550.899 E(ANGL)=238.805 | | E(DIHE)=2239.341 E(IMPR)=68.373 E(VDW )=1391.132 E(ELEC)=-21607.338 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=21.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17101.936 grad(E)=1.746 E(BOND)=550.179 E(ANGL)=237.055 | | E(DIHE)=2239.216 E(IMPR)=66.604 E(VDW )=1390.307 E(ELEC)=-21612.724 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=21.489 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17105.074 grad(E)=2.537 E(BOND)=551.356 E(ANGL)=236.563 | | E(DIHE)=2239.143 E(IMPR)=68.227 E(VDW )=1389.741 E(ELEC)=-21617.665 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=21.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17120.738 grad(E)=2.159 E(BOND)=553.039 E(ANGL)=234.968 | | E(DIHE)=2238.240 E(IMPR)=67.309 E(VDW )=1388.212 E(ELEC)=-21630.107 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=21.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17121.102 grad(E)=2.502 E(BOND)=553.933 E(ANGL)=235.181 | | E(DIHE)=2238.092 E(IMPR)=68.325 E(VDW )=1388.041 E(ELEC)=-21632.299 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=21.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17125.772 grad(E)=4.753 E(BOND)=558.729 E(ANGL)=235.234 | | E(DIHE)=2237.854 E(IMPR)=75.592 E(VDW )=1387.471 E(ELEC)=-21648.207 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=21.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17130.262 grad(E)=2.600 E(BOND)=555.446 E(ANGL)=234.584 | | E(DIHE)=2237.916 E(IMPR)=68.371 E(VDW )=1387.532 E(ELEC)=-21641.677 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=21.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17139.920 grad(E)=1.661 E(BOND)=558.631 E(ANGL)=233.594 | | E(DIHE)=2237.966 E(IMPR)=65.969 E(VDW )=1387.487 E(ELEC)=-21651.071 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=21.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17139.948 grad(E)=1.750 E(BOND)=558.974 E(ANGL)=233.610 | | E(DIHE)=2237.971 E(IMPR)=66.101 E(VDW )=1387.501 E(ELEC)=-21651.608 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=21.940 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17145.558 grad(E)=1.433 E(BOND)=559.076 E(ANGL)=232.150 | | E(DIHE)=2238.084 E(IMPR)=65.431 E(VDW )=1387.348 E(ELEC)=-21655.214 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=21.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17146.032 grad(E)=1.868 E(BOND)=559.552 E(ANGL)=231.850 | | E(DIHE)=2238.145 E(IMPR)=66.096 E(VDW )=1387.328 E(ELEC)=-21656.603 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=22.020 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.157 grad(E)=2.343 E(BOND)=559.298 E(ANGL)=230.552 | | E(DIHE)=2238.285 E(IMPR)=66.792 E(VDW )=1387.095 E(ELEC)=-21660.918 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=22.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17151.287 grad(E)=2.009 E(BOND)=559.186 E(ANGL)=230.638 | | E(DIHE)=2238.263 E(IMPR)=66.131 E(VDW )=1387.109 E(ELEC)=-21660.332 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=22.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17157.824 grad(E)=1.634 E(BOND)=557.505 E(ANGL)=229.854 | | E(DIHE)=2238.235 E(IMPR)=65.481 E(VDW )=1387.101 E(ELEC)=-21663.809 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=22.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17158.237 grad(E)=2.061 E(BOND)=557.314 E(ANGL)=229.865 | | E(DIHE)=2238.242 E(IMPR)=66.270 E(VDW )=1387.151 E(ELEC)=-21664.925 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=22.220 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.107 grad(E)=2.136 E(BOND)=555.152 E(ANGL)=230.085 | | E(DIHE)=2238.226 E(IMPR)=66.429 E(VDW )=1387.720 E(ELEC)=-21669.662 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=22.330 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17164.252 grad(E)=1.829 E(BOND)=555.247 E(ANGL)=229.939 | | E(DIHE)=2238.225 E(IMPR)=65.821 E(VDW )=1387.617 E(ELEC)=-21669.028 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=22.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.671 grad(E)=1.207 E(BOND)=553.823 E(ANGL)=229.682 | | E(DIHE)=2238.256 E(IMPR)=64.733 E(VDW )=1388.504 E(ELEC)=-21672.629 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=22.376 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17169.787 grad(E)=1.377 E(BOND)=553.812 E(ANGL)=229.746 | | E(DIHE)=2238.270 E(IMPR)=64.977 E(VDW )=1388.676 E(ELEC)=-21673.236 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=22.388 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17174.171 grad(E)=1.007 E(BOND)=553.001 E(ANGL)=229.263 | | E(DIHE)=2238.056 E(IMPR)=64.332 E(VDW )=1389.389 E(ELEC)=-21676.200 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=22.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17174.995 grad(E)=1.403 E(BOND)=553.136 E(ANGL)=229.385 | | E(DIHE)=2237.940 E(IMPR)=64.760 E(VDW )=1389.919 E(ELEC)=-21678.151 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=22.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-17179.483 grad(E)=2.274 E(BOND)=552.805 E(ANGL)=229.102 | | E(DIHE)=2237.774 E(IMPR)=66.015 E(VDW )=1391.118 E(ELEC)=-21684.275 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=22.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17179.570 grad(E)=1.991 E(BOND)=552.713 E(ANGL)=229.051 | | E(DIHE)=2237.791 E(IMPR)=65.475 E(VDW )=1390.956 E(ELEC)=-21683.535 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=22.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.592 grad(E)=1.327 E(BOND)=553.530 E(ANGL)=229.485 | | E(DIHE)=2237.578 E(IMPR)=64.235 E(VDW )=1392.263 E(ELEC)=-21689.634 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=22.417 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17184.640 grad(E)=1.454 E(BOND)=553.736 E(ANGL)=229.605 | | E(DIHE)=2237.558 E(IMPR)=64.379 E(VDW )=1392.419 E(ELEC)=-21690.287 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=22.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17188.599 grad(E)=1.142 E(BOND)=553.744 E(ANGL)=229.491 | | E(DIHE)=2237.424 E(IMPR)=64.051 E(VDW )=1393.336 E(ELEC)=-21694.577 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=22.351 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17189.697 grad(E)=1.720 E(BOND)=554.372 E(ANGL)=229.787 | | E(DIHE)=2237.329 E(IMPR)=64.970 E(VDW )=1394.218 E(ELEC)=-21698.305 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=22.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17192.671 grad(E)=2.369 E(BOND)=556.082 E(ANGL)=229.945 | | E(DIHE)=2237.156 E(IMPR)=66.079 E(VDW )=1396.504 E(ELEC)=-21706.311 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=22.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17193.279 grad(E)=1.601 E(BOND)=555.328 E(ANGL)=229.740 | | E(DIHE)=2237.201 E(IMPR)=64.747 E(VDW )=1395.799 E(ELEC)=-21703.982 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=22.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17197.212 grad(E)=1.128 E(BOND)=555.981 E(ANGL)=229.092 | | E(DIHE)=2237.012 E(IMPR)=64.353 E(VDW )=1397.293 E(ELEC)=-21708.700 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=22.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17197.520 grad(E)=1.425 E(BOND)=556.477 E(ANGL)=229.016 | | E(DIHE)=2236.951 E(IMPR)=64.869 E(VDW )=1397.880 E(ELEC)=-21710.433 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=22.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17201.396 grad(E)=1.163 E(BOND)=557.094 E(ANGL)=228.257 | | E(DIHE)=2236.715 E(IMPR)=64.519 E(VDW )=1399.805 E(ELEC)=-21715.259 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=21.941 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17201.490 grad(E)=1.348 E(BOND)=557.370 E(ANGL)=228.219 | | E(DIHE)=2236.676 E(IMPR)=64.769 E(VDW )=1400.174 E(ELEC)=-21716.130 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=21.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-17204.205 grad(E)=1.534 E(BOND)=557.553 E(ANGL)=227.589 | | E(DIHE)=2236.416 E(IMPR)=65.699 E(VDW )=1402.286 E(ELEC)=-21720.873 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=21.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17204.368 grad(E)=1.212 E(BOND)=557.390 E(ANGL)=227.624 | | E(DIHE)=2236.462 E(IMPR)=65.079 E(VDW )=1401.864 E(ELEC)=-21719.966 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=21.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17207.399 grad(E)=0.890 E(BOND)=557.031 E(ANGL)=227.319 | | E(DIHE)=2236.318 E(IMPR)=64.688 E(VDW )=1403.166 E(ELEC)=-21722.981 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=21.635 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17207.723 grad(E)=1.168 E(BOND)=557.175 E(ANGL)=227.390 | | E(DIHE)=2236.261 E(IMPR)=64.983 E(VDW )=1403.784 E(ELEC)=-21724.335 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=21.577 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17210.708 grad(E)=1.565 E(BOND)=556.498 E(ANGL)=227.062 | | E(DIHE)=2235.742 E(IMPR)=65.592 E(VDW )=1405.427 E(ELEC)=-21728.016 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=21.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17210.715 grad(E)=1.492 E(BOND)=556.497 E(ANGL)=227.056 | | E(DIHE)=2235.765 E(IMPR)=65.480 E(VDW )=1405.347 E(ELEC)=-21727.848 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=21.438 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17213.260 grad(E)=1.312 E(BOND)=556.110 E(ANGL)=227.254 | | E(DIHE)=2235.359 E(IMPR)=65.328 E(VDW )=1406.985 E(ELEC)=-21731.259 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=21.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17213.318 grad(E)=1.126 E(BOND)=556.081 E(ANGL)=227.174 | | E(DIHE)=2235.410 E(IMPR)=65.109 E(VDW )=1406.762 E(ELEC)=-21730.817 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=21.337 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17215.395 grad(E)=0.811 E(BOND)=555.197 E(ANGL)=227.073 | | E(DIHE)=2235.446 E(IMPR)=64.562 E(VDW )=1407.716 E(ELEC)=-21732.246 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=21.288 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17215.786 grad(E)=1.123 E(BOND)=554.877 E(ANGL)=227.168 | | E(DIHE)=2235.478 E(IMPR)=64.713 E(VDW )=1408.371 E(ELEC)=-21733.188 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=21.258 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17216.742 grad(E)=1.861 E(BOND)=554.332 E(ANGL)=226.963 | | E(DIHE)=2235.575 E(IMPR)=65.473 E(VDW )=1410.242 E(ELEC)=-21735.983 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=21.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17217.311 grad(E)=1.074 E(BOND)=554.390 E(ANGL)=226.939 | | E(DIHE)=2235.534 E(IMPR)=64.531 E(VDW )=1409.517 E(ELEC)=-21734.925 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=21.226 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17219.216 grad(E)=0.742 E(BOND)=554.399 E(ANGL)=226.612 | | E(DIHE)=2235.508 E(IMPR)=64.160 E(VDW )=1410.671 E(ELEC)=-21737.234 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=21.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17219.521 grad(E)=0.992 E(BOND)=554.618 E(ANGL)=226.555 | | E(DIHE)=2235.501 E(IMPR)=64.378 E(VDW )=1411.374 E(ELEC)=-21738.599 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=21.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17221.900 grad(E)=0.884 E(BOND)=555.229 E(ANGL)=226.441 | | E(DIHE)=2235.478 E(IMPR)=63.976 E(VDW )=1412.971 E(ELEC)=-21742.729 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=21.220 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17222.066 grad(E)=1.137 E(BOND)=555.625 E(ANGL)=226.515 | | E(DIHE)=2235.478 E(IMPR)=64.154 E(VDW )=1413.539 E(ELEC)=-21744.145 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=21.226 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17223.744 grad(E)=1.500 E(BOND)=556.709 E(ANGL)=226.396 | | E(DIHE)=2235.622 E(IMPR)=64.739 E(VDW )=1415.969 E(ELEC)=-21750.041 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=21.259 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17223.964 grad(E)=1.081 E(BOND)=556.315 E(ANGL)=226.353 | | E(DIHE)=2235.582 E(IMPR)=64.159 E(VDW )=1415.336 E(ELEC)=-21748.544 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=21.249 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17226.042 grad(E)=0.767 E(BOND)=556.738 E(ANGL)=226.136 | | E(DIHE)=2235.592 E(IMPR)=64.033 E(VDW )=1417.213 E(ELEC)=-21752.579 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=21.268 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17226.145 grad(E)=0.931 E(BOND)=556.996 E(ANGL)=226.164 | | E(DIHE)=2235.599 E(IMPR)=64.220 E(VDW )=1417.749 E(ELEC)=-21753.699 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=21.274 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17227.711 grad(E)=1.100 E(BOND)=557.328 E(ANGL)=225.945 | | E(DIHE)=2235.441 E(IMPR)=64.631 E(VDW )=1419.557 E(ELEC)=-21757.382 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=21.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17227.714 grad(E)=1.057 E(BOND)=557.302 E(ANGL)=225.945 | | E(DIHE)=2235.447 E(IMPR)=64.575 E(VDW )=1419.485 E(ELEC)=-21757.238 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=21.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.470 grad(E)=0.789 E(BOND)=557.923 E(ANGL)=225.986 | | E(DIHE)=2235.214 E(IMPR)=64.570 E(VDW )=1421.264 E(ELEC)=-21761.163 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=21.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17229.495 grad(E)=0.884 E(BOND)=558.060 E(ANGL)=226.025 | | E(DIHE)=2235.184 E(IMPR)=64.685 E(VDW )=1421.511 E(ELEC)=-21761.695 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=21.312 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17231.035 grad(E)=0.834 E(BOND)=558.140 E(ANGL)=225.816 | | E(DIHE)=2235.186 E(IMPR)=64.510 E(VDW )=1423.008 E(ELEC)=-21764.453 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=21.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17231.121 grad(E)=1.049 E(BOND)=558.254 E(ANGL)=225.815 | | E(DIHE)=2235.191 E(IMPR)=64.661 E(VDW )=1423.463 E(ELEC)=-21765.272 | | E(HARM)=0.000 E(CDIH)=5.408 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17232.129 grad(E)=1.258 E(BOND)=558.171 E(ANGL)=225.594 | | E(DIHE)=2235.217 E(IMPR)=64.685 E(VDW )=1425.522 E(ELEC)=-21768.178 | | E(HARM)=0.000 E(CDIH)=5.426 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17232.299 grad(E)=0.864 E(BOND)=558.119 E(ANGL)=225.609 | | E(DIHE)=2235.208 E(IMPR)=64.367 E(VDW )=1424.946 E(ELEC)=-21767.379 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=21.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-17233.534 grad(E)=0.611 E(BOND)=557.603 E(ANGL)=225.384 | | E(DIHE)=2235.125 E(IMPR)=64.103 E(VDW )=1425.982 E(ELEC)=-21768.620 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=21.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17234.087 grad(E)=0.844 E(BOND)=557.253 E(ANGL)=225.294 | | E(DIHE)=2235.042 E(IMPR)=64.216 E(VDW )=1427.311 E(ELEC)=-21770.169 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=21.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17235.718 grad(E)=0.907 E(BOND)=556.763 E(ANGL)=225.116 | | E(DIHE)=2235.216 E(IMPR)=63.858 E(VDW )=1429.537 E(ELEC)=-21773.309 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=21.600 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17235.722 grad(E)=0.865 E(BOND)=556.764 E(ANGL)=225.111 | | E(DIHE)=2235.207 E(IMPR)=63.834 E(VDW )=1429.434 E(ELEC)=-21773.167 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=21.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17236.685 grad(E)=1.344 E(BOND)=556.919 E(ANGL)=224.959 | | E(DIHE)=2235.326 E(IMPR)=64.180 E(VDW )=1431.635 E(ELEC)=-21776.853 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=21.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17236.880 grad(E)=0.919 E(BOND)=556.784 E(ANGL)=224.943 | | E(DIHE)=2235.289 E(IMPR)=63.769 E(VDW )=1430.984 E(ELEC)=-21775.781 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=21.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17238.156 grad(E)=0.672 E(BOND)=557.072 E(ANGL)=224.803 | | E(DIHE)=2235.164 E(IMPR)=63.765 E(VDW )=1432.617 E(ELEC)=-21778.695 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=21.610 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17238.169 grad(E)=0.740 E(BOND)=557.133 E(ANGL)=224.807 | | E(DIHE)=2235.152 E(IMPR)=63.840 E(VDW )=1432.805 E(ELEC)=-21779.024 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=21.610 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17239.397 grad(E)=0.561 E(BOND)=557.141 E(ANGL)=224.529 | | E(DIHE)=2235.092 E(IMPR)=63.787 E(VDW )=1434.010 E(ELEC)=-21781.055 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=21.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-17239.730 grad(E)=0.826 E(BOND)=557.383 E(ANGL)=224.436 | | E(DIHE)=2235.045 E(IMPR)=64.039 E(VDW )=1435.067 E(ELEC)=-21782.795 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=21.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17240.506 grad(E)=1.343 E(BOND)=558.266 E(ANGL)=224.258 | | E(DIHE)=2234.911 E(IMPR)=64.579 E(VDW )=1437.321 E(ELEC)=-21787.029 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=21.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-17240.768 grad(E)=0.851 E(BOND)=557.887 E(ANGL)=224.261 | | E(DIHE)=2234.952 E(IMPR)=64.038 E(VDW )=1436.556 E(ELEC)=-21785.616 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=21.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.023 grad(E)=0.704 E(BOND)=558.575 E(ANGL)=224.121 | | E(DIHE)=2234.830 E(IMPR)=63.761 E(VDW )=1438.091 E(ELEC)=-21788.631 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=21.567 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17242.080 grad(E)=0.861 E(BOND)=558.825 E(ANGL)=224.130 | | E(DIHE)=2234.800 E(IMPR)=63.832 E(VDW )=1438.503 E(ELEC)=-21789.422 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=21.561 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.824 grad(E)=1.217 E(BOND)=559.742 E(ANGL)=224.215 | | E(DIHE)=2234.629 E(IMPR)=64.103 E(VDW )=1440.527 E(ELEC)=-21793.276 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=21.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17242.995 grad(E)=0.809 E(BOND)=559.406 E(ANGL)=224.149 | | E(DIHE)=2234.678 E(IMPR)=63.739 E(VDW )=1439.908 E(ELEC)=-21792.114 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=21.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17244.063 grad(E)=0.545 E(BOND)=559.641 E(ANGL)=224.207 | | E(DIHE)=2234.591 E(IMPR)=63.668 E(VDW )=1441.213 E(ELEC)=-21794.512 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=21.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17244.187 grad(E)=0.705 E(BOND)=559.857 E(ANGL)=224.298 | | E(DIHE)=2234.554 E(IMPR)=63.829 E(VDW )=1441.842 E(ELEC)=-21795.648 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=21.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17245.284 grad(E)=0.590 E(BOND)=559.871 E(ANGL)=224.275 | | E(DIHE)=2234.603 E(IMPR)=63.764 E(VDW )=1443.447 E(ELEC)=-21798.208 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=21.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17245.337 grad(E)=0.726 E(BOND)=559.942 E(ANGL)=224.310 | | E(DIHE)=2234.622 E(IMPR)=63.868 E(VDW )=1443.894 E(ELEC)=-21798.908 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=21.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17246.360 grad(E)=0.980 E(BOND)=559.615 E(ANGL)=224.208 | | E(DIHE)=2234.514 E(IMPR)=64.156 E(VDW )=1445.944 E(ELEC)=-21801.692 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=21.302 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17246.373 grad(E)=0.879 E(BOND)=559.624 E(ANGL)=224.201 | | E(DIHE)=2234.524 E(IMPR)=64.058 E(VDW )=1445.736 E(ELEC)=-21801.415 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17247.478 grad(E)=0.675 E(BOND)=559.399 E(ANGL)=224.289 | | E(DIHE)=2234.268 E(IMPR)=63.965 E(VDW )=1447.699 E(ELEC)=-21804.000 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=21.260 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17247.483 grad(E)=0.720 E(BOND)=559.400 E(ANGL)=224.307 | | E(DIHE)=2234.250 E(IMPR)=64.002 E(VDW )=1447.843 E(ELEC)=-21804.186 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=21.257 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17248.516 grad(E)=0.548 E(BOND)=558.986 E(ANGL)=224.283 | | E(DIHE)=2234.221 E(IMPR)=63.789 E(VDW )=1449.334 E(ELEC)=-21806.011 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=21.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17248.685 grad(E)=0.764 E(BOND)=558.875 E(ANGL)=224.361 | | E(DIHE)=2234.209 E(IMPR)=63.856 E(VDW )=1450.240 E(ELEC)=-21807.101 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=21.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17249.165 grad(E)=1.262 E(BOND)=558.575 E(ANGL)=224.516 | | E(DIHE)=2234.099 E(IMPR)=64.296 E(VDW )=1452.679 E(ELEC)=-21810.173 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=21.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17249.436 grad(E)=0.734 E(BOND)=558.615 E(ANGL)=224.414 | | E(DIHE)=2234.138 E(IMPR)=63.811 E(VDW )=1451.756 E(ELEC)=-21809.023 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=21.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17250.315 grad(E)=0.568 E(BOND)=558.567 E(ANGL)=224.465 | | E(DIHE)=2234.048 E(IMPR)=63.679 E(VDW )=1453.142 E(ELEC)=-21811.039 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=21.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17250.390 grad(E)=0.733 E(BOND)=558.622 E(ANGL)=224.531 | | E(DIHE)=2234.015 E(IMPR)=63.762 E(VDW )=1453.687 E(ELEC)=-21811.820 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=21.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17250.965 grad(E)=0.980 E(BOND)=558.940 E(ANGL)=224.616 | | E(DIHE)=2234.047 E(IMPR)=63.662 E(VDW )=1455.704 E(ELEC)=-21814.681 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=21.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17251.073 grad(E)=0.670 E(BOND)=558.807 E(ANGL)=224.563 | | E(DIHE)=2234.037 E(IMPR)=63.498 E(VDW )=1455.126 E(ELEC)=-21813.870 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=21.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17251.916 grad(E)=0.479 E(BOND)=558.899 E(ANGL)=224.428 | | E(DIHE)=2234.045 E(IMPR)=63.359 E(VDW )=1456.290 E(ELEC)=-21815.655 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=21.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17252.161 grad(E)=0.683 E(BOND)=559.133 E(ANGL)=224.415 | | E(DIHE)=2234.060 E(IMPR)=63.453 E(VDW )=1457.354 E(ELEC)=-21817.262 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=21.159 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17252.961 grad(E)=0.960 E(BOND)=559.915 E(ANGL)=224.559 | | E(DIHE)=2234.007 E(IMPR)=63.562 E(VDW )=1459.607 E(ELEC)=-21821.285 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=21.138 | | E(COUP)=0.000 E(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 =-17253.022 grad(E)=0.746 E(BOND)=559.704 E(ANGL)=224.498 | | E(DIHE)=2234.016 E(IMPR)=63.400 E(VDW )=1459.130 E(ELEC)=-21820.444 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=21.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17253.813 grad(E)=0.720 E(BOND)=560.282 E(ANGL)=224.471 | | E(DIHE)=2234.035 E(IMPR)=63.362 E(VDW )=1460.853 E(ELEC)=-21823.526 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=21.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17253.818 grad(E)=0.664 E(BOND)=560.226 E(ANGL)=224.465 | | E(DIHE)=2234.033 E(IMPR)=63.325 E(VDW )=1460.723 E(ELEC)=-21823.296 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=21.138 | | E(COUP)=0.000 E(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 =-17254.689 grad(E)=0.455 E(BOND)=560.519 E(ANGL)=224.372 | | E(DIHE)=2234.102 E(IMPR)=63.129 E(VDW )=1461.932 E(ELEC)=-21825.481 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=21.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17254.848 grad(E)=0.613 E(BOND)=560.826 E(ANGL)=224.388 | | E(DIHE)=2234.152 E(IMPR)=63.190 E(VDW )=1462.728 E(ELEC)=-21826.897 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=21.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17255.793 grad(E)=0.679 E(BOND)=560.786 E(ANGL)=224.262 | | E(DIHE)=2234.256 E(IMPR)=63.223 E(VDW )=1464.431 E(ELEC)=-21829.496 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=21.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17255.798 grad(E)=0.729 E(BOND)=560.803 E(ANGL)=224.266 | | E(DIHE)=2234.264 E(IMPR)=63.256 E(VDW )=1464.564 E(ELEC)=-21829.695 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=21.186 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17256.052 grad(E)=1.255 E(BOND)=560.799 E(ANGL)=224.127 | | E(DIHE)=2234.364 E(IMPR)=63.861 E(VDW )=1466.321 E(ELEC)=-21832.256 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=21.220 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17256.346 grad(E)=0.655 E(BOND)=560.747 E(ANGL)=224.152 | | E(DIHE)=2234.321 E(IMPR)=63.303 E(VDW )=1465.572 E(ELEC)=-21831.176 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=21.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-17257.035 grad(E)=0.461 E(BOND)=560.621 E(ANGL)=223.976 | | E(DIHE)=2234.358 E(IMPR)=63.272 E(VDW )=1466.380 E(ELEC)=-21832.381 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=21.220 | | 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= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-17257.354 grad(E)=0.630 E(BOND)=560.641 E(ANGL)=223.867 | | E(DIHE)=2234.410 E(IMPR)=63.466 E(VDW )=1467.431 E(ELEC)=-21833.919 | | E(HARM)=0.000 E(CDIH)=5.510 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17258.199 grad(E)=0.780 E(BOND)=560.397 E(ANGL)=223.875 | | E(DIHE)=2234.494 E(IMPR)=63.520 E(VDW )=1469.200 E(ELEC)=-21836.473 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=21.274 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17258.206 grad(E)=0.712 E(BOND)=560.401 E(ANGL)=223.863 | | E(DIHE)=2234.487 E(IMPR)=63.469 E(VDW )=1469.050 E(ELEC)=-21836.259 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=21.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17259.002 grad(E)=0.700 E(BOND)=559.936 E(ANGL)=224.059 | | E(DIHE)=2234.450 E(IMPR)=63.465 E(VDW )=1470.676 E(ELEC)=-21838.397 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=21.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17259.006 grad(E)=0.655 E(BOND)=559.953 E(ANGL)=224.040 | | E(DIHE)=2234.452 E(IMPR)=63.434 E(VDW )=1470.573 E(ELEC)=-21838.264 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=21.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17259.715 grad(E)=0.580 E(BOND)=559.550 E(ANGL)=224.230 | | E(DIHE)=2234.361 E(IMPR)=63.397 E(VDW )=1471.883 E(ELEC)=-21839.930 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=21.304 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17259.718 grad(E)=0.614 E(BOND)=559.533 E(ANGL)=224.247 | | E(DIHE)=2234.356 E(IMPR)=63.420 E(VDW )=1471.964 E(ELEC)=-21840.032 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=21.305 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17260.350 grad(E)=0.617 E(BOND)=559.330 E(ANGL)=224.307 | | E(DIHE)=2234.340 E(IMPR)=63.399 E(VDW )=1473.157 E(ELEC)=-21841.644 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=21.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17260.350 grad(E)=0.621 E(BOND)=559.330 E(ANGL)=224.308 | | E(DIHE)=2234.340 E(IMPR)=63.401 E(VDW )=1473.167 E(ELEC)=-21841.657 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=21.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17261.004 grad(E)=0.560 E(BOND)=559.396 E(ANGL)=224.266 | | E(DIHE)=2234.308 E(IMPR)=63.443 E(VDW )=1474.356 E(ELEC)=-21843.504 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=21.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17261.004 grad(E)=0.580 E(BOND)=559.403 E(ANGL)=224.267 | | E(DIHE)=2234.307 E(IMPR)=63.458 E(VDW )=1474.398 E(ELEC)=-21843.569 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=21.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17261.714 grad(E)=0.538 E(BOND)=559.659 E(ANGL)=224.244 | | E(DIHE)=2234.274 E(IMPR)=63.385 E(VDW )=1475.549 E(ELEC)=-21845.543 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=21.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17261.761 grad(E)=0.691 E(BOND)=559.795 E(ANGL)=224.270 | | E(DIHE)=2234.265 E(IMPR)=63.455 E(VDW )=1475.935 E(ELEC)=-21846.197 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=21.239 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17262.164 grad(E)=0.947 E(BOND)=560.322 E(ANGL)=224.326 | | E(DIHE)=2234.238 E(IMPR)=63.628 E(VDW )=1477.472 E(ELEC)=-21848.868 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=21.219 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17262.277 grad(E)=0.607 E(BOND)=560.121 E(ANGL)=224.286 | | E(DIHE)=2234.246 E(IMPR)=63.396 E(VDW )=1476.979 E(ELEC)=-21848.019 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=21.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-17262.891 grad(E)=0.413 E(BOND)=560.269 E(ANGL)=224.190 | | E(DIHE)=2234.214 E(IMPR)=63.341 E(VDW )=1477.755 E(ELEC)=-21849.378 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=21.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-17263.148 grad(E)=0.543 E(BOND)=560.606 E(ANGL)=224.179 | | E(DIHE)=2234.181 E(IMPR)=63.452 E(VDW )=1478.690 E(ELEC)=-21850.985 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=21.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17263.803 grad(E)=0.682 E(BOND)=560.971 E(ANGL)=223.987 | | E(DIHE)=2234.184 E(IMPR)=63.607 E(VDW )=1479.971 E(ELEC)=-21853.274 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=21.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17263.805 grad(E)=0.643 E(BOND)=560.941 E(ANGL)=223.992 | | E(DIHE)=2234.184 E(IMPR)=63.576 E(VDW )=1479.898 E(ELEC)=-21853.146 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=21.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17264.393 grad(E)=0.608 E(BOND)=561.223 E(ANGL)=223.826 | | E(DIHE)=2234.297 E(IMPR)=63.522 E(VDW )=1481.107 E(ELEC)=-21855.139 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=21.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17264.400 grad(E)=0.547 E(BOND)=561.184 E(ANGL)=223.832 | | E(DIHE)=2234.286 E(IMPR)=63.490 E(VDW )=1480.992 E(ELEC)=-21854.952 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=21.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17264.960 grad(E)=0.438 E(BOND)=561.205 E(ANGL)=223.734 | | E(DIHE)=2234.307 E(IMPR)=63.410 E(VDW )=1481.855 E(ELEC)=-21856.249 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=21.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17265.019 grad(E)=0.583 E(BOND)=561.264 E(ANGL)=223.723 | | E(DIHE)=2234.319 E(IMPR)=63.474 E(VDW )=1482.247 E(ELEC)=-21856.830 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=21.212 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17265.494 grad(E)=0.715 E(BOND)=561.155 E(ANGL)=223.595 | | E(DIHE)=2234.356 E(IMPR)=63.506 E(VDW )=1483.476 E(ELEC)=-21858.386 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=21.227 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17265.522 grad(E)=0.569 E(BOND)=561.153 E(ANGL)=223.604 | | E(DIHE)=2234.348 E(IMPR)=63.424 E(VDW )=1483.242 E(ELEC)=-21858.093 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=21.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17266.092 grad(E)=0.464 E(BOND)=560.989 E(ANGL)=223.479 | | E(DIHE)=2234.320 E(IMPR)=63.338 E(VDW )=1484.160 E(ELEC)=-21859.182 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=21.220 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17266.116 grad(E)=0.563 E(BOND)=560.977 E(ANGL)=223.467 | | E(DIHE)=2234.314 E(IMPR)=63.382 E(VDW )=1484.394 E(ELEC)=-21859.457 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=21.219 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17266.571 grad(E)=0.764 E(BOND)=560.897 E(ANGL)=223.369 | | E(DIHE)=2234.296 E(IMPR)=63.550 E(VDW )=1485.338 E(ELEC)=-21860.793 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=21.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17266.594 grad(E)=0.620 E(BOND)=560.892 E(ANGL)=223.373 | | E(DIHE)=2234.299 E(IMPR)=63.452 E(VDW )=1485.168 E(ELEC)=-21860.555 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=21.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17267.129 grad(E)=0.439 E(BOND)=560.814 E(ANGL)=223.287 | | E(DIHE)=2234.328 E(IMPR)=63.426 E(VDW )=1485.854 E(ELEC)=-21861.558 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=21.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17267.137 grad(E)=0.492 E(BOND)=560.818 E(ANGL)=223.285 | | E(DIHE)=2234.333 E(IMPR)=63.460 E(VDW )=1485.949 E(ELEC)=-21861.695 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=21.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17267.643 grad(E)=0.363 E(BOND)=560.703 E(ANGL)=223.289 | | E(DIHE)=2234.293 E(IMPR)=63.477 E(VDW )=1486.357 E(ELEC)=-21862.417 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=21.138 | | E(COUP)=0.000 E(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 =-17267.800 grad(E)=0.529 E(BOND)=560.700 E(ANGL)=223.360 | | E(DIHE)=2234.258 E(IMPR)=63.623 E(VDW )=1486.750 E(ELEC)=-21863.097 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=21.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17267.996 grad(E)=1.010 E(BOND)=560.841 E(ANGL)=223.637 | | E(DIHE)=2234.247 E(IMPR)=64.007 E(VDW )=1487.504 E(ELEC)=-21864.778 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=21.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17268.189 grad(E)=0.552 E(BOND)=560.738 E(ANGL)=223.495 | | E(DIHE)=2234.250 E(IMPR)=63.655 E(VDW )=1487.189 E(ELEC)=-21864.085 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=21.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17268.702 grad(E)=0.355 E(BOND)=560.790 E(ANGL)=223.550 | | E(DIHE)=2234.262 E(IMPR)=63.568 E(VDW )=1487.600 E(ELEC)=-21865.040 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=21.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17268.762 grad(E)=0.455 E(BOND)=560.871 E(ANGL)=223.611 | | E(DIHE)=2234.270 E(IMPR)=63.607 E(VDW )=1487.798 E(ELEC)=-21865.491 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=21.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17269.278 grad(E)=0.367 E(BOND)=561.089 E(ANGL)=223.694 | | E(DIHE)=2234.205 E(IMPR)=63.560 E(VDW )=1488.184 E(ELEC)=-21866.581 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=21.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17269.350 grad(E)=0.507 E(BOND)=561.271 E(ANGL)=223.780 | | E(DIHE)=2234.171 E(IMPR)=63.619 E(VDW )=1488.396 E(ELEC)=-21867.164 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=20.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17269.729 grad(E)=0.728 E(BOND)=561.652 E(ANGL)=223.850 | | E(DIHE)=2234.080 E(IMPR)=63.971 E(VDW )=1489.057 E(ELEC)=-21868.903 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=20.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17269.784 grad(E)=0.520 E(BOND)=561.521 E(ANGL)=223.813 | | E(DIHE)=2234.103 E(IMPR)=63.778 E(VDW )=1488.881 E(ELEC)=-21868.448 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=20.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17270.234 grad(E)=0.510 E(BOND)=561.677 E(ANGL)=223.781 | | E(DIHE)=2234.116 E(IMPR)=63.845 E(VDW )=1489.407 E(ELEC)=-21869.605 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=20.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17270.235 grad(E)=0.529 E(BOND)=561.687 E(ANGL)=223.782 | | E(DIHE)=2234.116 E(IMPR)=63.857 E(VDW )=1489.427 E(ELEC)=-21869.648 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=20.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17270.626 grad(E)=0.612 E(BOND)=561.814 E(ANGL)=223.714 | | E(DIHE)=2234.113 E(IMPR)=63.931 E(VDW )=1489.958 E(ELEC)=-21870.692 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=21.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17270.633 grad(E)=0.538 E(BOND)=561.789 E(ANGL)=223.716 | | E(DIHE)=2234.113 E(IMPR)=63.887 E(VDW )=1489.895 E(ELEC)=-21870.571 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=21.005 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17271.086 grad(E)=0.429 E(BOND)=561.800 E(ANGL)=223.578 | | E(DIHE)=2234.079 E(IMPR)=63.909 E(VDW )=1490.310 E(ELEC)=-21871.309 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=21.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17271.095 grad(E)=0.490 E(BOND)=561.816 E(ANGL)=223.565 | | E(DIHE)=2234.073 E(IMPR)=63.949 E(VDW )=1490.379 E(ELEC)=-21871.428 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=21.018 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17271.565 grad(E)=0.371 E(BOND)=561.759 E(ANGL)=223.427 | | E(DIHE)=2234.115 E(IMPR)=63.776 E(VDW )=1490.755 E(ELEC)=-21871.986 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=21.040 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17271.590 grad(E)=0.457 E(BOND)=561.770 E(ANGL)=223.407 | | E(DIHE)=2234.127 E(IMPR)=63.784 E(VDW )=1490.868 E(ELEC)=-21872.148 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=21.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17271.997 grad(E)=0.569 E(BOND)=561.647 E(ANGL)=223.299 | | E(DIHE)=2234.232 E(IMPR)=63.791 E(VDW )=1491.265 E(ELEC)=-21872.863 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=21.083 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17271.998 grad(E)=0.539 E(BOND)=561.648 E(ANGL)=223.301 | | E(DIHE)=2234.226 E(IMPR)=63.778 E(VDW )=1491.245 E(ELEC)=-21872.826 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=21.081 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17272.368 grad(E)=0.463 E(BOND)=561.553 E(ANGL)=223.289 | | E(DIHE)=2234.309 E(IMPR)=63.737 E(VDW )=1491.613 E(ELEC)=-21873.519 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=21.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17272.371 grad(E)=0.421 E(BOND)=561.553 E(ANGL)=223.286 | | E(DIHE)=2234.302 E(IMPR)=63.719 E(VDW )=1491.581 E(ELEC)=-21873.460 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=21.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17272.719 grad(E)=0.307 E(BOND)=561.402 E(ANGL)=223.324 | | E(DIHE)=2234.289 E(IMPR)=63.654 E(VDW )=1491.777 E(ELEC)=-21873.816 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=21.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-17272.858 grad(E)=0.447 E(BOND)=561.321 E(ANGL)=223.427 | | E(DIHE)=2234.276 E(IMPR)=63.671 E(VDW )=1492.007 E(ELEC)=-21874.221 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=21.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17273.034 grad(E)=0.848 E(BOND)=561.169 E(ANGL)=223.592 | | E(DIHE)=2234.245 E(IMPR)=63.919 E(VDW )=1492.397 E(ELEC)=-21875.082 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=21.185 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17273.156 grad(E)=0.488 E(BOND)=561.196 E(ANGL)=223.509 | | E(DIHE)=2234.256 E(IMPR)=63.690 E(VDW )=1492.243 E(ELEC)=-21874.748 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=21.168 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17273.505 grad(E)=0.377 E(BOND)=561.121 E(ANGL)=223.534 | | E(DIHE)=2234.257 E(IMPR)=63.688 E(VDW )=1492.434 E(ELEC)=-21875.284 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=21.198 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17273.516 grad(E)=0.445 E(BOND)=561.123 E(ANGL)=223.550 | | E(DIHE)=2234.258 E(IMPR)=63.721 E(VDW )=1492.476 E(ELEC)=-21875.398 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=21.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17273.818 grad(E)=0.448 E(BOND)=561.190 E(ANGL)=223.504 | | E(DIHE)=2234.261 E(IMPR)=63.743 E(VDW )=1492.717 E(ELEC)=-21876.003 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=21.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17273.818 grad(E)=0.451 E(BOND)=561.191 E(ANGL)=223.504 | | E(DIHE)=2234.261 E(IMPR)=63.744 E(VDW )=1492.719 E(ELEC)=-21876.006 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=21.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17274.184 grad(E)=0.328 E(BOND)=561.384 E(ANGL)=223.430 | | E(DIHE)=2234.267 E(IMPR)=63.791 E(VDW )=1492.971 E(ELEC)=-21876.788 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=21.257 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17274.201 grad(E)=0.398 E(BOND)=561.460 E(ANGL)=223.425 | | E(DIHE)=2234.270 E(IMPR)=63.844 E(VDW )=1493.042 E(ELEC)=-21877.002 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=21.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17274.579 grad(E)=0.308 E(BOND)=561.655 E(ANGL)=223.403 | | E(DIHE)=2234.309 E(IMPR)=63.780 E(VDW )=1493.245 E(ELEC)=-21877.756 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=21.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17274.605 grad(E)=0.389 E(BOND)=561.754 E(ANGL)=223.415 | | E(DIHE)=2234.324 E(IMPR)=63.804 E(VDW )=1493.316 E(ELEC)=-21878.012 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=21.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-17274.897 grad(E)=0.575 E(BOND)=561.981 E(ANGL)=223.566 | | E(DIHE)=2234.130 E(IMPR)=63.938 E(VDW )=1493.445 E(ELEC)=-21878.781 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=21.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17274.915 grad(E)=0.457 E(BOND)=561.918 E(ANGL)=223.525 | | E(DIHE)=2234.167 E(IMPR)=63.870 E(VDW )=1493.419 E(ELEC)=-21878.632 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=21.318 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17275.173 grad(E)=0.455 E(BOND)=562.117 E(ANGL)=223.716 | | E(DIHE)=2234.000 E(IMPR)=63.878 E(VDW )=1493.516 E(ELEC)=-21879.219 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=21.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17275.180 grad(E)=0.385 E(BOND)=562.079 E(ANGL)=223.683 | | E(DIHE)=2234.024 E(IMPR)=63.848 E(VDW )=1493.501 E(ELEC)=-21879.135 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=21.331 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17275.463 grad(E)=0.277 E(BOND)=562.063 E(ANGL)=223.658 | | E(DIHE)=2234.026 E(IMPR)=63.783 E(VDW )=1493.595 E(ELEC)=-21879.398 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=21.337 | | 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= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-17275.548 grad(E)=0.395 E(BOND)=562.109 E(ANGL)=223.671 | | E(DIHE)=2234.031 E(IMPR)=63.790 E(VDW )=1493.684 E(ELEC)=-21879.639 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=21.344 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17275.759 grad(E)=0.681 E(BOND)=562.054 E(ANGL)=223.720 | | E(DIHE)=2234.045 E(IMPR)=63.881 E(VDW )=1493.792 E(ELEC)=-21880.092 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=21.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17275.805 grad(E)=0.463 E(BOND)=562.051 E(ANGL)=223.693 | | E(DIHE)=2234.040 E(IMPR)=63.780 E(VDW )=1493.759 E(ELEC)=-21879.958 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=21.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.103 grad(E)=0.343 E(BOND)=562.018 E(ANGL)=223.789 | | E(DIHE)=2234.033 E(IMPR)=63.674 E(VDW )=1493.826 E(ELEC)=-21880.296 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=21.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17276.110 grad(E)=0.395 E(BOND)=562.024 E(ANGL)=223.814 | | E(DIHE)=2234.033 E(IMPR)=63.680 E(VDW )=1493.840 E(ELEC)=-21880.358 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=21.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.357 grad(E)=0.369 E(BOND)=561.904 E(ANGL)=223.858 | | E(DIHE)=2234.036 E(IMPR)=63.640 E(VDW )=1493.895 E(ELEC)=-21880.515 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=21.312 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17276.360 grad(E)=0.408 E(BOND)=561.896 E(ANGL)=223.866 | | E(DIHE)=2234.036 E(IMPR)=63.652 E(VDW )=1493.902 E(ELEC)=-21880.532 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=21.309 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.627 grad(E)=0.340 E(BOND)=561.693 E(ANGL)=223.874 | | E(DIHE)=2234.050 E(IMPR)=63.691 E(VDW )=1493.943 E(ELEC)=-21880.623 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=21.275 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17276.628 grad(E)=0.364 E(BOND)=561.683 E(ANGL)=223.878 | | E(DIHE)=2234.051 E(IMPR)=63.704 E(VDW )=1493.946 E(ELEC)=-21880.630 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=21.272 | | 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 | ------------------------------------------------------------------------------- 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. = 0.019, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.760 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.310 E(NOE)= 4.814 NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 89 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.923 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.253 E(NOE)= 3.189 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.440 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.210 E(NOE)= 2.213 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.760 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.310 E(NOE)= 4.814 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 3 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 3 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.719 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.139 E(NOE)= 0.971 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.739 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.129 E(NOE)= 0.838 ========== spectrum 1 restraint 89 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.923 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.253 E(NOE)= 3.189 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.478 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.754 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.401 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.101 E(NOE)= 0.515 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.440 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.210 E(NOE)= 2.213 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.760 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.310 E(NOE)= 4.814 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 8 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 8 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 8.00000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.185081E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.798 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.797815 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.261 1.329 -0.068 1.161 250.000 ( 89 C | 90 N ) 1.273 1.329 -0.056 0.782 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186993E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CE | 17 NZ | 17 HZ3 ) 115.752 109.469 6.283 0.601 50.000 ( 46 CB | 46 OG | 46 HG ) 104.451 109.497 -5.046 0.388 50.000 ( 48 CD | 48 NE | 48 HE ) 113.046 118.099 -5.053 0.389 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 118.536 124.504 -5.968 0.542 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.896 120.002 -5.106 0.397 50.000 ( 64 CB | 64 CA | 64 C ) 114.140 109.075 5.065 1.953 250.000 ( 68 CB | 68 CA | 68 C ) 115.975 110.109 5.866 2.620 250.000 ( 75 HN | 75 N | 75 CA ) 112.588 119.237 -6.648 0.673 50.000 ( 75 HA | 75 CA | 75 C ) 103.932 108.991 -5.059 0.390 50.000 ( 75 CA | 75 CB | 75 HB1 ) 99.550 109.283 -9.734 1.443 50.000 ( 80 CE | 80 NZ | 80 HZ3 ) 116.435 109.469 6.966 0.739 50.000 ( 86 N | 86 CA | 86 C ) 105.424 111.140 -5.716 2.488 250.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.410 120.002 -5.591 0.476 50.000 ( 89 HN | 89 N | 89 CA ) 110.312 119.237 -8.925 1.213 50.000 ( 89 N | 89 CA | 89 C ) 102.016 111.140 -9.123 6.339 250.000 ( 88 C | 89 N | 89 CA ) 127.963 121.654 6.309 3.031 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.082 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08242 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -172.428 180.000 -7.572 1.747 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 171.127 180.000 8.873 2.398 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.584 180.000 -5.416 0.893 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.054 180.000 -7.946 1.923 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 171.216 180.000 8.784 2.350 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.864 180.000 5.136 0.803 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.321 180.000 5.679 0.983 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) 174.851 180.000 5.149 0.808 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 172.270 180.000 7.730 1.820 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 171.819 180.000 8.181 2.039 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.988 180.000 5.012 0.765 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 171.654 180.000 8.346 2.122 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -172.028 180.000 -7.972 1.936 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 172.200 180.000 7.800 1.854 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.164 180.000 -5.836 1.037 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -173.942 180.000 -6.058 1.118 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 174.766 180.000 5.234 0.834 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) -174.470 180.000 -5.530 0.932 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) 174.893 180.000 5.107 0.795 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 173.166 180.000 6.834 1.423 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.342 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.34212 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($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 4830 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4830 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 177213 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3449.468 grad(E)=2.711 E(BOND)=52.198 E(ANGL)=182.860 | | E(DIHE)=446.810 E(IMPR)=63.704 E(VDW )=-483.581 E(ELEC)=-3738.199 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=21.272 | | 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 | ------------------------------------------------------------------------------- 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 4830 ASSFIL: file /u/volkman/at1g16640/9valid/7e/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= 4830 current= 0 HEAP: maximum use= 2464727 current use= 822672 X-PLOR: total CPU time= 954.5500 s X-PLOR: entry time at 00:06:04 27-Dec-04 X-PLOR: exit time at 00:21:59 27-Dec-04