XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:06:26 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_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.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/9a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:53 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/9a/analyzed_input/analyzed_8.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2886.23 COOR>REMARK E-NOE_restraints: 24.0052 COOR>REMARK E-CDIH_restraints: 3.51948 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.921007E-02 COOR>REMARK RMS-CDIH_restraints: 0.633382 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 11 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:06 created by user: COOR>ATOM 1 HA MET 1 1.701 -0.798 -1.870 1.00 0.00 COOR>ATOM 2 CB MET 1 1.871 1.336 -1.963 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 20:35:12 $ X-PLOR>!$RCSfile: waterrefine8.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.700000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.831000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.882000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.868000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 31.678000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.260000 X-PLOR>evaluate ($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= 1713(MAXA= 36000) NBOND= 1725(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 116(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= 2361(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 332(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= 1809(MAXA= 36000) NBOND= 1789(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 148(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= 2457(MAXA= 36000) NBOND= 2221(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 364(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= 1845(MAXA= 36000) NBOND= 1813(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 160(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= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(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= 1845(MAXA= 36000) NBOND= 1813(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 160(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= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(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= 1932(MAXA= 36000) NBOND= 1871(MAXB= 36000) NTHETA= 3149(MAXT= 36000) NGRP= 189(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= 2580(MAXA= 36000) NBOND= 2303(MAXB= 36000) NTHETA= 3365(MAXT= 36000) NGRP= 405(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= 2115(MAXA= 36000) NBOND= 1993(MAXB= 36000) NTHETA= 3210(MAXT= 36000) NGRP= 250(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= 2763(MAXA= 36000) NBOND= 2425(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 466(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= 2301(MAXA= 36000) NBOND= 2117(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 312(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= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(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= 2301(MAXA= 36000) NBOND= 2117(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 312(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= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3048(MAXA= 36000) NBOND= 2615(MAXB= 36000) NTHETA= 3521(MAXT= 36000) NGRP= 561(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= 2568(MAXA= 36000) NBOND= 2295(MAXB= 36000) NTHETA= 3361(MAXT= 36000) NGRP= 401(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= 3216(MAXA= 36000) NBOND= 2727(MAXB= 36000) NTHETA= 3577(MAXT= 36000) NGRP= 617(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= 2640(MAXA= 36000) NBOND= 2343(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 425(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= 3288(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 3601(MAXT= 36000) NGRP= 641(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= 2640(MAXA= 36000) NBOND= 2343(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 425(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= 3288(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 3601(MAXT= 36000) NGRP= 641(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= 2703(MAXA= 36000) NBOND= 2385(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 446(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= 3351(MAXA= 36000) NBOND= 2817(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 662(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 3381(MAXA= 36000) NBOND= 2837(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 672(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 3381(MAXA= 36000) NBOND= 2837(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 672(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 3381(MAXA= 36000) NBOND= 2837(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 672(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= 2871(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3462(MAXT= 36000) NGRP= 502(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= 3519(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 718(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= 3063(MAXA= 36000) NBOND= 2625(MAXB= 36000) NTHETA= 3526(MAXT= 36000) NGRP= 566(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= 3711(MAXA= 36000) NBOND= 3057(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 782(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= 3162(MAXA= 36000) NBOND= 2691(MAXB= 36000) NTHETA= 3559(MAXT= 36000) NGRP= 599(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= 3810(MAXA= 36000) NBOND= 3123(MAXB= 36000) NTHETA= 3775(MAXT= 36000) NGRP= 815(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= 3162(MAXA= 36000) NBOND= 2691(MAXB= 36000) NTHETA= 3559(MAXT= 36000) NGRP= 599(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= 3810(MAXA= 36000) NBOND= 3123(MAXB= 36000) NTHETA= 3775(MAXT= 36000) NGRP= 815(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= 3396(MAXA= 36000) NBOND= 2847(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 677(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= 4044(MAXA= 36000) NBOND= 3279(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 893(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= 3399(MAXA= 36000) NBOND= 2849(MAXB= 36000) NTHETA= 3638(MAXT= 36000) NGRP= 678(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= 4047(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 3854(MAXT= 36000) NGRP= 894(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= 3585(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 740(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= 4233(MAXA= 36000) NBOND= 3405(MAXB= 36000) NTHETA= 3916(MAXT= 36000) NGRP= 956(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= 3585(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 740(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= 4233(MAXA= 36000) NBOND= 3405(MAXB= 36000) NTHETA= 3916(MAXT= 36000) NGRP= 956(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= 3726(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 3747(MAXT= 36000) NGRP= 787(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= 4374(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3963(MAXT= 36000) NGRP= 1003(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= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(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= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(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= 4080(MAXA= 36000) NBOND= 3303(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 905(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= 4728(MAXA= 36000) NBOND= 3735(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 1121(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= 4080(MAXA= 36000) NBOND= 3303(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 905(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= 4728(MAXA= 36000) NBOND= 3735(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 1121(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= 4080(MAXA= 36000) NBOND= 3303(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 905(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= 4728(MAXA= 36000) NBOND= 3735(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 1121(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= 4164(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 933(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 4293(MAXA= 36000) NBOND= 3445(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 976(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= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(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= 4311(MAXA= 36000) NBOND= 3457(MAXB= 36000) NTHETA= 3942(MAXT= 36000) NGRP= 982(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= 4959(MAXA= 36000) NBOND= 3889(MAXB= 36000) NTHETA= 4158(MAXT= 36000) NGRP= 1198(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= 4311(MAXA= 36000) NBOND= 3457(MAXB= 36000) NTHETA= 3942(MAXT= 36000) NGRP= 982(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= 4959(MAXA= 36000) NBOND= 3889(MAXB= 36000) NTHETA= 4158(MAXT= 36000) NGRP= 1198(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5103(MAXA= 36000) NBOND= 3985(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1246(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5292(MAXA= 36000) NBOND= 4111(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1309(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= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(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= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(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= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(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= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(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= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(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= 5469(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 4328(MAXT= 36000) NGRP= 1368(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= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(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= 5469(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 4328(MAXT= 36000) NGRP= 1368(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= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(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= 5469(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 4328(MAXT= 36000) NGRP= 1368(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= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(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= 5469(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 4328(MAXT= 36000) NGRP= 1368(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= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(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= 5469(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 4328(MAXT= 36000) NGRP= 1368(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= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(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= 5469(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 4328(MAXT= 36000) NGRP= 1368(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= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(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= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(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 4821 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/9a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 3 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 1 atoms have been selected out of 4821 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4821 SELRPN: 2 atoms have been selected out of 4821 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/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4821 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 4821 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4821 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4821 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4821 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3144 atoms have been selected out of 4821 SELRPN: 3144 atoms have been selected out of 4821 SELRPN: 3144 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4821 SELRPN: 1677 atoms have been selected out of 4821 SELRPN: 1677 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9432 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12541 exclusions, 4287 interactions(1-4) and 8254 GB exclusions NBONDS: found 464071 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8449.381 grad(E)=20.352 E(BOND)=481.420 E(ANGL)=164.722 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=1004.105 E(ELEC)=-10850.712 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8536.636 grad(E)=19.485 E(BOND)=486.662 E(ANGL)=172.213 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=995.069 E(ELEC)=-10941.665 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8646.324 grad(E)=19.254 E(BOND)=563.588 E(ANGL)=279.587 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=969.728 E(ELEC)=-11210.311 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8791.833 grad(E)=18.637 E(BOND)=674.922 E(ANGL)=211.737 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=948.814 E(ELEC)=-11378.391 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8850.835 grad(E)=18.813 E(BOND)=871.141 E(ANGL)=172.516 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=926.819 E(ELEC)=-11572.396 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9047.516 grad(E)=18.608 E(BOND)=904.736 E(ANGL)=174.968 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=925.629 E(ELEC)=-11803.933 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9178.983 grad(E)=19.555 E(BOND)=1166.227 E(ANGL)=194.813 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=936.178 E(ELEC)=-12227.285 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9494.231 grad(E)=21.142 E(BOND)=1048.561 E(ANGL)=246.484 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=966.091 E(ELEC)=-12506.451 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9494.694 grad(E)=20.946 E(BOND)=1048.617 E(ANGL)=237.989 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=964.093 E(ELEC)=-12496.477 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9851.932 grad(E)=19.651 E(BOND)=1005.827 E(ANGL)=223.807 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=991.680 E(ELEC)=-12824.330 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9851.944 grad(E)=19.667 E(BOND)=1006.234 E(ANGL)=224.885 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=991.988 E(ELEC)=-12826.135 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9978.469 grad(E)=19.072 E(BOND)=792.677 E(ANGL)=207.483 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=981.535 E(ELEC)=-12711.249 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9986.796 grad(E)=18.643 E(BOND)=823.189 E(ANGL)=190.066 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=983.193 E(ELEC)=-12734.328 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10045.500 grad(E)=18.392 E(BOND)=750.283 E(ANGL)=175.029 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=980.409 E(ELEC)=-12702.306 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10058.836 grad(E)=18.580 E(BOND)=710.575 E(ANGL)=178.951 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=978.711 E(ELEC)=-12678.157 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10111.395 grad(E)=18.706 E(BOND)=653.717 E(ANGL)=243.233 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=967.683 E(ELEC)=-12727.113 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10112.812 grad(E)=18.563 E(BOND)=659.981 E(ANGL)=227.375 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=969.043 E(ELEC)=-12720.296 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10195.843 grad(E)=18.482 E(BOND)=621.023 E(ANGL)=223.702 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=964.382 E(ELEC)=-12756.034 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10278.465 grad(E)=19.054 E(BOND)=622.371 E(ANGL)=225.539 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=962.953 E(ELEC)=-12840.413 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10464.084 grad(E)=19.236 E(BOND)=743.116 E(ANGL)=203.253 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=941.640 E(ELEC)=-13103.177 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10466.860 grad(E)=19.455 E(BOND)=770.437 E(ANGL)=210.723 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=940.580 E(ELEC)=-13139.685 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464399 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10530.430 grad(E)=19.401 E(BOND)=1063.180 E(ANGL)=221.108 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=912.447 E(ELEC)=-13478.250 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10581.384 grad(E)=18.436 E(BOND)=911.639 E(ANGL)=178.670 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=921.103 E(ELEC)=-13343.880 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10618.549 grad(E)=18.324 E(BOND)=861.618 E(ANGL)=177.626 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=918.028 E(ELEC)=-13326.904 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10644.648 grad(E)=18.511 E(BOND)=804.633 E(ANGL)=183.440 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=913.084 E(ELEC)=-13296.889 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10687.887 grad(E)=18.951 E(BOND)=749.396 E(ANGL)=224.117 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=919.359 E(ELEC)=-13331.843 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10693.284 grad(E)=18.594 E(BOND)=759.579 E(ANGL)=201.840 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=917.377 E(ELEC)=-13323.164 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10761.991 grad(E)=18.567 E(BOND)=731.005 E(ANGL)=211.331 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=933.971 E(ELEC)=-13389.383 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10774.920 grad(E)=18.832 E(BOND)=733.466 E(ANGL)=227.879 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=949.462 E(ELEC)=-13436.811 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10818.122 grad(E)=18.918 E(BOND)=710.160 E(ANGL)=199.613 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=964.842 E(ELEC)=-13443.821 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10829.506 grad(E)=18.438 E(BOND)=713.700 E(ANGL)=187.785 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=959.463 E(ELEC)=-13441.539 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10871.611 grad(E)=18.324 E(BOND)=722.796 E(ANGL)=183.574 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=964.038 E(ELEC)=-13493.103 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-10928.493 grad(E)=18.675 E(BOND)=811.156 E(ANGL)=199.135 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=987.013 E(ELEC)=-13676.881 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-10932.573 grad(E)=19.539 E(BOND)=978.789 E(ANGL)=236.505 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=1037.850 E(ELEC)=-13936.801 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-10981.545 grad(E)=18.518 E(BOND)=874.529 E(ANGL)=192.417 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=1008.479 E(ELEC)=-13808.055 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11044.739 grad(E)=18.379 E(BOND)=804.016 E(ANGL)=180.307 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=1021.267 E(ELEC)=-13801.413 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-11060.555 grad(E)=18.659 E(BOND)=767.232 E(ANGL)=184.574 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=1032.973 E(ELEC)=-13796.417 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11111.015 grad(E)=18.815 E(BOND)=734.459 E(ANGL)=224.418 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=1054.455 E(ELEC)=-13875.430 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-11120.294 grad(E)=18.479 E(BOND)=735.030 E(ANGL)=199.233 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=1047.786 E(ELEC)=-13853.427 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11163.981 grad(E)=18.361 E(BOND)=680.441 E(ANGL)=199.519 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=1029.245 E(ELEC)=-13824.271 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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 | ------------------------------------------------------------------------------- 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 4821 X-PLOR> vector do (refx=x) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refy=y) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refz=z) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1897 atoms have been selected out of 4821 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4821 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4821 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4821 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4821 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4821 SELRPN: 0 atoms have been selected out of 4821 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14463 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12541 exclusions, 4287 interactions(1-4) and 8254 GB exclusions NBONDS: found 464747 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 =-11163.981 grad(E)=18.361 E(BOND)=680.441 E(ANGL)=199.519 | | E(DIHE)=692.533 E(IMPR)=31.027 E(VDW )=1029.245 E(ELEC)=-13824.271 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.005 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11142.635 grad(E)=18.126 E(BOND)=665.251 E(ANGL)=198.606 | | E(DIHE)=692.524 E(IMPR)=70.586 E(VDW )=1027.848 E(ELEC)=-13824.907 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=23.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11166.106 grad(E)=18.323 E(BOND)=678.666 E(ANGL)=199.412 | | E(DIHE)=692.532 E(IMPR)=31.028 E(VDW )=1029.083 E(ELEC)=-13824.345 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=24.001 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11134.638 grad(E)=18.267 E(BOND)=671.930 E(ANGL)=199.007 | | E(DIHE)=692.528 E(IMPR)=70.570 E(VDW )=1028.465 E(ELEC)=-13824.626 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=23.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11166.521 grad(E)=18.316 E(BOND)=678.320 E(ANGL)=199.392 | | E(DIHE)=692.531 E(IMPR)=31.028 E(VDW )=1029.052 E(ELEC)=-13824.359 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=24.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11170.355 grad(E)=18.249 E(BOND)=675.118 E(ANGL)=199.199 | | E(DIHE)=692.530 E(IMPR)=31.031 E(VDW )=1028.758 E(ELEC)=-13824.492 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=23.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11172.267 grad(E)=18.215 E(BOND)=673.522 E(ANGL)=199.103 | | E(DIHE)=692.529 E(IMPR)=31.032 E(VDW )=1028.612 E(ELEC)=-13824.559 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=23.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.222 grad(E)=18.199 E(BOND)=672.726 E(ANGL)=199.055 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.538 E(ELEC)=-13824.592 | | E(HARM)=0.000 E(CDIH)=3.506 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11134.162 grad(E)=18.275 E(BOND)=672.328 E(ANGL)=199.031 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.502 E(ELEC)=-13824.609 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.223 grad(E)=18.199 E(BOND)=672.724 E(ANGL)=199.055 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.538 E(ELEC)=-13824.593 | | E(HARM)=0.000 E(CDIH)=3.506 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.925 grad(E)=18.279 E(BOND)=672.526 E(ANGL)=199.043 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.520 E(ELEC)=-13824.601 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.223 grad(E)=18.199 E(BOND)=672.724 E(ANGL)=199.055 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.538 E(ELEC)=-13824.593 | | E(HARM)=0.000 E(CDIH)=3.506 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.342 grad(E)=18.196 E(BOND)=672.625 E(ANGL)=199.049 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.529 E(ELEC)=-13824.597 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.401 grad(E)=18.195 E(BOND)=672.576 E(ANGL)=199.046 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.525 E(ELEC)=-13824.599 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.895 grad(E)=18.280 E(BOND)=672.551 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.401 grad(E)=18.195 E(BOND)=672.575 E(ANGL)=199.046 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.525 E(ELEC)=-13824.599 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.416 grad(E)=18.195 E(BOND)=672.563 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.523 E(ELEC)=-13824.599 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.424 grad(E)=18.195 E(BOND)=672.557 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.523 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.427 grad(E)=18.195 E(BOND)=672.554 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.523 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.429 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.429 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.429 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14463 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11151.907 grad(E)=17.963 E(BOND)=657.525 E(ANGL)=198.141 | | E(DIHE)=692.519 E(IMPR)=70.605 E(VDW )=1027.120 E(ELEC)=-13825.240 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=23.944 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11135.978 grad(E)=18.244 E(BOND)=670.812 E(ANGL)=198.940 | | E(DIHE)=692.527 E(IMPR)=70.573 E(VDW )=1028.361 E(ELEC)=-13824.673 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=23.980 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.922 grad(E)=18.280 E(BOND)=672.529 E(ANGL)=199.043 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.520 E(ELEC)=-13824.601 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.894 grad(E)=18.280 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=70.569 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4821 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4821 atoms have been selected out of 4821 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1897 atoms have been selected out of 4821 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64318 -22.46528 9.30654 velocity [A/ps] : 0.00911 -0.01548 -0.00881 ang. mom. [amu A/ps] : 246138.78988 56917.54701 -33684.75303 kin. ener. [Kcal/mol] : 0.11528 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64318 -22.46528 9.30654 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)=-9764.865 E(kin)=1408.565 temperature=98.019 | | Etotal =-11173.430 grad(E)=18.195 E(BOND)=672.552 E(ANGL)=199.045 | | E(DIHE)=692.528 E(IMPR)=31.033 E(VDW )=1028.522 E(ELEC)=-13824.600 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=23.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9989.904 E(kin)=1520.048 temperature=105.777 | | Etotal =-11509.951 grad(E)=16.045 E(BOND)=716.908 E(ANGL)=471.752 | | E(DIHE)=673.958 E(IMPR)=89.680 E(VDW )=656.173 E(ELEC)=-14723.302 | | E(HARM)=585.726 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=14.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9799.859 E(kin)=1484.832 temperature=103.326 | | Etotal =-11284.691 grad(E)=16.670 E(BOND)=692.121 E(ANGL)=400.471 | | E(DIHE)=679.699 E(IMPR)=85.425 E(VDW )=652.167 E(ELEC)=-14349.326 | | E(HARM)=538.426 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=12.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.702 E(kin)=91.823 temperature=6.390 | | Etotal =133.886 grad(E)=1.302 E(BOND)=75.847 E(ANGL)=60.114 | | E(DIHE)=5.400 E(IMPR)=13.864 E(VDW )=119.050 E(ELEC)=233.525 | | E(HARM)=236.463 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=6.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10286.059 E(kin)=1446.481 temperature=100.657 | | Etotal =-11732.540 grad(E)=16.801 E(BOND)=731.703 E(ANGL)=478.366 | | E(DIHE)=672.203 E(IMPR)=123.302 E(VDW )=628.769 E(ELEC)=-15020.953 | | E(HARM)=639.314 E(CDIH)=7.863 E(NCS )=0.000 E(NOE )=6.893 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10152.469 E(kin)=1485.707 temperature=103.387 | | Etotal =-11638.176 grad(E)=15.888 E(BOND)=670.836 E(ANGL)=476.282 | | E(DIHE)=672.834 E(IMPR)=115.518 E(VDW )=645.915 E(ELEC)=-14879.208 | | E(HARM)=643.691 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=10.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.091 E(kin)=57.316 temperature=3.989 | | Etotal =86.706 grad(E)=0.943 E(BOND)=66.849 E(ANGL)=28.282 | | E(DIHE)=2.058 E(IMPR)=7.933 E(VDW )=9.469 E(ELEC)=76.867 | | E(HARM)=19.798 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=1.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9976.164 E(kin)=1485.269 temperature=103.356 | | Etotal =-11461.433 grad(E)=16.279 E(BOND)=681.479 E(ANGL)=438.376 | | E(DIHE)=676.266 E(IMPR)=100.472 E(VDW )=649.041 E(ELEC)=-14614.267 | | E(HARM)=591.059 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=11.344 | | 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 100 steps ----------------------- | E(kin)+E(total)=190.029 E(kin)=76.541 temperature=5.326 | | Etotal =209.665 grad(E)=1.202 E(BOND)=72.277 E(ANGL)=60.362 | | E(DIHE)=5.337 E(IMPR)=18.814 E(VDW )=84.505 E(ELEC)=316.884 | | E(HARM)=175.851 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=5.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10366.574 E(kin)=1496.153 temperature=104.114 | | Etotal =-11862.727 grad(E)=14.507 E(BOND)=574.172 E(ANGL)=387.765 | | E(DIHE)=679.407 E(IMPR)=105.988 E(VDW )=638.136 E(ELEC)=-14845.791 | | E(HARM)=583.596 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=10.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10353.454 E(kin)=1450.081 temperature=100.908 | | Etotal =-11803.534 grad(E)=15.268 E(BOND)=637.576 E(ANGL)=440.920 | | E(DIHE)=675.456 E(IMPR)=117.017 E(VDW )=640.393 E(ELEC)=-14914.468 | | E(HARM)=586.702 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=8.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.383 E(kin)=48.927 temperature=3.405 | | Etotal =47.152 grad(E)=0.850 E(BOND)=64.063 E(ANGL)=32.953 | | E(DIHE)=1.988 E(IMPR)=6.718 E(VDW )=10.856 E(ELEC)=48.560 | | E(HARM)=16.826 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=1.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10101.927 E(kin)=1473.540 temperature=102.540 | | Etotal =-11575.467 grad(E)=15.942 E(BOND)=666.844 E(ANGL)=439.224 | | E(DIHE)=675.996 E(IMPR)=105.987 E(VDW )=646.158 E(ELEC)=-14714.334 | | E(HARM)=589.606 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=10.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=236.409 E(kin)=70.560 temperature=4.910 | | Etotal =236.759 grad(E)=1.196 E(BOND)=72.657 E(ANGL)=52.844 | | E(DIHE)=4.522 E(IMPR)=17.659 E(VDW )=69.402 E(ELEC)=296.237 | | E(HARM)=143.925 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10431.558 E(kin)=1426.938 temperature=99.297 | | Etotal =-11858.496 grad(E)=14.342 E(BOND)=581.710 E(ANGL)=434.235 | | E(DIHE)=681.200 E(IMPR)=92.714 E(VDW )=626.588 E(ELEC)=-14883.043 | | E(HARM)=594.553 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=9.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10406.164 E(kin)=1446.826 temperature=100.681 | | Etotal =-11852.989 grad(E)=15.066 E(BOND)=624.301 E(ANGL)=393.936 | | E(DIHE)=682.785 E(IMPR)=96.216 E(VDW )=636.106 E(ELEC)=-14877.749 | | E(HARM)=578.294 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=9.717 | | 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)=18.585 E(kin)=38.470 temperature=2.677 | | Etotal =39.633 grad(E)=0.722 E(BOND)=65.993 E(ANGL)=22.219 | | E(DIHE)=1.964 E(IMPR)=3.501 E(VDW )=11.956 E(ELEC)=49.669 | | E(HARM)=13.784 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=2.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10177.986 E(kin)=1466.861 temperature=102.075 | | Etotal =-11644.848 grad(E)=15.723 E(BOND)=656.209 E(ANGL)=427.902 | | E(DIHE)=677.693 E(IMPR)=103.544 E(VDW )=643.645 E(ELEC)=-14755.188 | | E(HARM)=586.778 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=10.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=243.635 E(kin)=65.099 temperature=4.530 | | Etotal =238.484 grad(E)=1.161 E(BOND)=73.399 E(ANGL)=51.013 | | E(DIHE)=4.994 E(IMPR)=15.964 E(VDW )=60.557 E(ELEC)=267.285 | | E(HARM)=124.929 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=4.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64264 -22.46511 9.30528 velocity [A/ps] : 0.02116 0.01668 -0.00818 ang. mom. [amu A/ps] : -11873.76161 34040.18326 34272.28617 kin. ener. [Kcal/mol] : 0.22840 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: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1897 atoms have been selected out of 4821 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64264 -22.46511 9.30528 velocity [A/ps] : 0.03548 0.00178 0.02219 ang. mom. [amu A/ps] : 210824.42844 89573.50126 -78281.00910 kin. ener. [Kcal/mol] : 0.50544 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64264 -22.46511 9.30528 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)=-9563.771 E(kin)=2889.277 temperature=201.058 | | Etotal =-12453.049 grad(E)=14.145 E(BOND)=581.710 E(ANGL)=434.235 | | E(DIHE)=681.200 E(IMPR)=92.714 E(VDW )=626.588 E(ELEC)=-14883.043 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=9.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7785.185 E(kin)=2729.026 temperature=189.906 | | Etotal =-10514.211 grad(E)=23.166 E(BOND)=1212.270 E(ANGL)=827.126 | | E(DIHE)=671.980 E(IMPR)=114.710 E(VDW )=567.900 E(ELEC)=-14906.435 | | E(HARM)=980.683 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=13.072 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8476.198 E(kin)=2585.766 temperature=179.937 | | Etotal =-11061.964 grad(E)=20.957 E(BOND)=989.461 E(ANGL)=711.860 | | E(DIHE)=674.808 E(IMPR)=109.640 E(VDW )=603.673 E(ELEC)=-14948.309 | | E(HARM)=781.338 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=10.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=571.935 E(kin)=191.470 temperature=13.324 | | Etotal =479.567 grad(E)=2.110 E(BOND)=122.947 E(ANGL)=105.522 | | E(DIHE)=3.206 E(IMPR)=5.653 E(VDW )=28.221 E(ELEC)=72.275 | | E(HARM)=356.714 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=2.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7919.784 E(kin)=2790.495 temperature=194.184 | | Etotal =-10710.279 grad(E)=23.619 E(BOND)=1113.955 E(ANGL)=895.159 | | E(DIHE)=661.566 E(IMPR)=126.397 E(VDW )=643.428 E(ELEC)=-15078.158 | | E(HARM)=907.439 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=11.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7847.444 E(kin)=2899.798 temperature=201.790 | | Etotal =-10747.242 grad(E)=22.285 E(BOND)=1077.936 E(ANGL)=831.466 | | E(DIHE)=666.390 E(IMPR)=122.673 E(VDW )=589.354 E(ELEC)=-14961.086 | | E(HARM)=908.580 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=11.841 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.049 E(kin)=120.025 temperature=8.352 | | Etotal =121.587 grad(E)=1.269 E(BOND)=94.698 E(ANGL)=66.332 | | E(DIHE)=2.432 E(IMPR)=5.717 E(VDW )=30.422 E(ELEC)=82.541 | | E(HARM)=14.964 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=4.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8161.821 E(kin)=2742.782 temperature=190.864 | | Etotal =-10904.603 grad(E)=21.621 E(BOND)=1033.698 E(ANGL)=771.663 | | E(DIHE)=670.599 E(IMPR)=116.157 E(VDW )=596.513 E(ELEC)=-14954.697 | | E(HARM)=844.959 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=11.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=513.227 E(kin)=224.026 temperature=15.589 | | Etotal =383.597 grad(E)=1.864 E(BOND)=118.316 E(ANGL)=106.507 | | E(DIHE)=5.081 E(IMPR)=8.648 E(VDW )=30.203 E(ELEC)=77.841 | | E(HARM)=260.350 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=3.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7895.883 E(kin)=2940.265 temperature=204.606 | | Etotal =-10836.148 grad(E)=21.625 E(BOND)=1006.848 E(ANGL)=729.240 | | E(DIHE)=667.082 E(IMPR)=116.698 E(VDW )=587.992 E(ELEC)=-14808.097 | | E(HARM)=851.158 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=10.252 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7900.569 E(kin)=2873.299 temperature=199.946 | | Etotal =-10773.868 grad(E)=22.105 E(BOND)=1060.582 E(ANGL)=795.029 | | E(DIHE)=665.379 E(IMPR)=123.344 E(VDW )=616.424 E(ELEC)=-14916.622 | | E(HARM)=863.033 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=12.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.683 E(kin)=105.268 temperature=7.325 | | Etotal =101.567 grad(E)=1.113 E(BOND)=94.661 E(ANGL)=52.877 | | E(DIHE)=3.337 E(IMPR)=4.515 E(VDW )=12.417 E(ELEC)=58.881 | | E(HARM)=18.410 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=2.252 | | 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)=-8074.737 E(kin)=2786.288 temperature=193.891 | | Etotal =-10861.024 grad(E)=21.782 E(BOND)=1042.659 E(ANGL)=779.452 | | E(DIHE)=668.859 E(IMPR)=118.552 E(VDW )=603.150 E(ELEC)=-14942.006 | | E(HARM)=850.984 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=11.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=436.877 E(kin)=202.330 temperature=14.080 | | Etotal =324.553 grad(E)=1.668 E(BOND)=111.714 E(ANGL)=92.822 | | E(DIHE)=5.194 E(IMPR)=8.254 E(VDW )=27.343 E(ELEC)=74.278 | | E(HARM)=213.011 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=3.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7869.830 E(kin)=2805.923 temperature=195.258 | | Etotal =-10675.753 grad(E)=22.407 E(BOND)=1039.505 E(ANGL)=706.426 | | E(DIHE)=680.838 E(IMPR)=102.609 E(VDW )=669.740 E(ELEC)=-14728.711 | | E(HARM)=830.703 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=15.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7888.913 E(kin)=2868.390 temperature=199.604 | | Etotal =-10757.303 grad(E)=22.082 E(BOND)=1042.150 E(ANGL)=760.021 | | E(DIHE)=677.242 E(IMPR)=110.917 E(VDW )=573.841 E(ELEC)=-14821.727 | | E(HARM)=879.923 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=13.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.728 E(kin)=73.388 temperature=5.107 | | Etotal =72.320 grad(E)=0.698 E(BOND)=85.007 E(ANGL)=33.616 | | E(DIHE)=5.225 E(IMPR)=4.152 E(VDW )=34.231 E(ELEC)=55.891 | | E(HARM)=25.448 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=3.035 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8028.281 E(kin)=2806.813 temperature=195.319 | | Etotal =-10835.094 grad(E)=21.857 E(BOND)=1042.532 E(ANGL)=774.594 | | E(DIHE)=670.955 E(IMPR)=116.643 E(VDW )=595.823 E(ELEC)=-14911.936 | | E(HARM)=858.218 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=12.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=386.922 E(kin)=182.520 temperature=12.701 | | Etotal =286.924 grad(E)=1.491 E(BOND)=105.672 E(ANGL)=82.554 | | E(DIHE)=6.343 E(IMPR)=8.145 E(VDW )=31.855 E(ELEC)=87.358 | | E(HARM)=185.335 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=3.320 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.63977 -22.46712 9.30769 velocity [A/ps] : 0.01070 0.01345 -0.02755 ang. mom. [amu A/ps] : -53718.38687 30188.79176 30496.52394 kin. ener. [Kcal/mol] : 0.30379 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: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1897 atoms have been selected out of 4821 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.63977 -22.46712 9.30769 velocity [A/ps] : -0.01688 0.01537 -0.01488 ang. mom. [amu A/ps] : 103637.99316-130841.53235-125158.52313 kin. ener. [Kcal/mol] : 0.21392 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.63977 -22.46712 9.30769 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)=-7033.075 E(kin)=4473.382 temperature=311.292 | | Etotal =-11506.457 grad(E)=21.962 E(BOND)=1039.505 E(ANGL)=706.426 | | E(DIHE)=680.838 E(IMPR)=102.609 E(VDW )=669.740 E(ELEC)=-14728.711 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=15.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4981.415 E(kin)=4165.735 temperature=289.884 | | Etotal =-9147.150 grad(E)=29.529 E(BOND)=1714.898 E(ANGL)=1167.218 | | E(DIHE)=662.844 E(IMPR)=147.821 E(VDW )=548.859 E(ELEC)=-14713.601 | | E(HARM)=1307.631 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=9.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5826.269 E(kin)=3973.658 temperature=276.517 | | Etotal =-9799.927 grad(E)=27.330 E(BOND)=1473.876 E(ANGL)=1031.835 | | E(DIHE)=674.478 E(IMPR)=124.557 E(VDW )=614.512 E(ELEC)=-14790.444 | | E(HARM)=1050.709 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=14.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=706.294 E(kin)=208.536 temperature=14.512 | | Etotal =622.483 grad(E)=1.677 E(BOND)=127.429 E(ANGL)=107.319 | | E(DIHE)=5.598 E(IMPR)=12.361 E(VDW )=47.201 E(ELEC)=81.855 | | E(HARM)=467.134 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=2.344 | | 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 466207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5094.179 E(kin)=4260.062 temperature=296.448 | | Etotal =-9354.241 grad(E)=29.435 E(BOND)=1625.735 E(ANGL)=1239.532 | | E(DIHE)=660.747 E(IMPR)=134.897 E(VDW )=685.161 E(ELEC)=-14963.278 | | E(HARM)=1244.726 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=9.457 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5045.435 E(kin)=4332.821 temperature=301.511 | | Etotal =-9378.256 grad(E)=28.622 E(BOND)=1600.446 E(ANGL)=1164.607 | | E(DIHE)=661.592 E(IMPR)=145.444 E(VDW )=619.888 E(ELEC)=-14802.855 | | E(HARM)=1212.133 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=12.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.931 E(kin)=102.321 temperature=7.120 | | Etotal =101.578 grad(E)=0.906 E(BOND)=98.439 E(ANGL)=57.955 | | E(DIHE)=2.489 E(IMPR)=6.147 E(VDW )=36.256 E(ELEC)=90.659 | | E(HARM)=27.159 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=3.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5435.852 E(kin)=4153.239 temperature=289.014 | | Etotal =-9589.091 grad(E)=27.976 E(BOND)=1537.161 E(ANGL)=1098.221 | | E(DIHE)=668.035 E(IMPR)=135.000 E(VDW )=617.200 E(ELEC)=-14796.650 | | E(HARM)=1131.421 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=13.115 | | 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 100 steps ----------------------- | E(kin)+E(total)=634.455 E(kin)=243.368 temperature=16.935 | | Etotal =493.308 grad(E)=1.495 E(BOND)=130.266 E(ANGL)=108.836 | | E(DIHE)=7.764 E(IMPR)=14.295 E(VDW )=42.171 E(ELEC)=86.592 | | E(HARM)=340.574 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=2.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5118.256 E(kin)=4360.101 temperature=303.409 | | Etotal =-9478.357 grad(E)=28.433 E(BOND)=1573.197 E(ANGL)=1072.668 | | E(DIHE)=676.253 E(IMPR)=149.718 E(VDW )=641.823 E(ELEC)=-14774.804 | | E(HARM)=1156.942 E(CDIH)=7.036 E(NCS )=0.000 E(NOE )=18.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5088.934 E(kin)=4316.511 temperature=300.376 | | Etotal =-9405.445 grad(E)=28.549 E(BOND)=1587.927 E(ANGL)=1137.076 | | E(DIHE)=665.867 E(IMPR)=137.085 E(VDW )=634.615 E(ELEC)=-14785.818 | | E(HARM)=1194.742 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=15.267 | | 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)=15.205 E(kin)=75.993 temperature=5.288 | | Etotal =74.718 grad(E)=0.562 E(BOND)=86.195 E(ANGL)=50.481 | | E(DIHE)=3.591 E(IMPR)=8.278 E(VDW )=26.085 E(ELEC)=76.693 | | E(HARM)=31.369 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=2.644 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5320.213 E(kin)=4207.663 temperature=292.801 | | Etotal =-9527.876 grad(E)=28.167 E(BOND)=1554.083 E(ANGL)=1111.173 | | E(DIHE)=667.312 E(IMPR)=135.695 E(VDW )=623.005 E(ELEC)=-14793.039 | | E(HARM)=1152.528 E(CDIH)=7.534 E(NCS )=0.000 E(NOE )=13.833 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=543.302 E(kin)=217.564 temperature=15.140 | | Etotal =414.236 grad(E)=1.291 E(BOND)=119.842 E(ANGL)=95.298 | | E(DIHE)=6.748 E(IMPR)=12.651 E(VDW )=38.468 E(ELEC)=83.579 | | E(HARM)=280.260 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5252.378 E(kin)=4407.005 temperature=306.673 | | Etotal =-9659.383 grad(E)=27.437 E(BOND)=1488.012 E(ANGL)=1054.710 | | E(DIHE)=686.462 E(IMPR)=120.790 E(VDW )=675.792 E(ELEC)=-14766.924 | | E(HARM)=1055.259 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=16.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5187.046 E(kin)=4334.305 temperature=301.614 | | Etotal =-9521.351 grad(E)=28.357 E(BOND)=1560.373 E(ANGL)=1105.414 | | E(DIHE)=682.078 E(IMPR)=138.892 E(VDW )=619.445 E(ELEC)=-14840.053 | | E(HARM)=1190.003 E(CDIH)=7.778 E(NCS )=0.000 E(NOE )=14.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.236 E(kin)=66.743 temperature=4.644 | | Etotal =69.861 grad(E)=0.556 E(BOND)=88.203 E(ANGL)=36.630 | | E(DIHE)=2.365 E(IMPR)=7.782 E(VDW )=28.050 E(ELEC)=76.086 | | E(HARM)=63.672 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=2.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5286.921 E(kin)=4239.324 temperature=295.004 | | Etotal =-9526.245 grad(E)=28.214 E(BOND)=1555.656 E(ANGL)=1109.733 | | E(DIHE)=671.003 E(IMPR)=136.494 E(VDW )=622.115 E(ELEC)=-14804.792 | | E(HARM)=1161.897 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=14.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=474.215 E(kin)=199.051 temperature=13.852 | | Etotal =360.446 grad(E)=1.155 E(BOND)=112.800 E(ANGL)=84.575 | | E(DIHE)=8.742 E(IMPR)=11.708 E(VDW )=36.179 E(ELEC)=84.266 | | E(HARM)=245.329 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=2.864 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64271 -22.46753 9.30453 velocity [A/ps] : -0.00454 -0.01435 0.01825 ang. mom. [amu A/ps] : 11790.76840 23664.82774 -56085.61132 kin. ener. [Kcal/mol] : 0.16114 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: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1897 atoms have been selected out of 4821 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64271 -22.46753 9.30453 velocity [A/ps] : 0.01627 0.01029 0.03183 ang. mom. [amu A/ps] :-248137.58007-344777.47417 48166.51141 kin. ener. [Kcal/mol] : 0.39855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64271 -22.46753 9.30453 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)=-5019.549 E(kin)=5695.093 temperature=396.308 | | Etotal =-10714.641 grad(E)=27.023 E(BOND)=1488.012 E(ANGL)=1054.710 | | E(DIHE)=686.462 E(IMPR)=120.790 E(VDW )=675.792 E(ELEC)=-14766.924 | | E(HARM)=0.000 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=16.310 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2166.103 E(kin)=5584.093 temperature=388.584 | | Etotal =-7750.196 grad(E)=34.331 E(BOND)=2242.593 E(ANGL)=1473.860 | | E(DIHE)=675.442 E(IMPR)=138.010 E(VDW )=528.878 E(ELEC)=-14515.059 | | E(HARM)=1673.833 E(CDIH)=13.625 E(NCS )=0.000 E(NOE )=18.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3365.261 E(kin)=5280.341 temperature=367.446 | | Etotal =-8645.601 grad(E)=31.989 E(BOND)=1953.072 E(ANGL)=1343.784 | | E(DIHE)=686.204 E(IMPR)=132.735 E(VDW )=630.189 E(ELEC)=-14707.245 | | E(HARM)=1290.240 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=15.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=947.395 E(kin)=221.854 temperature=15.438 | | Etotal =830.142 grad(E)=1.638 E(BOND)=164.357 E(ANGL)=101.967 | | E(DIHE)=4.128 E(IMPR)=6.021 E(VDW )=75.811 E(ELEC)=131.394 | | E(HARM)=589.887 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=2.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2151.797 E(kin)=5658.487 temperature=393.761 | | Etotal =-7810.285 grad(E)=34.789 E(BOND)=2254.990 E(ANGL)=1569.593 | | E(DIHE)=664.735 E(IMPR)=155.758 E(VDW )=735.207 E(ELEC)=-14772.169 | | E(HARM)=1552.895 E(CDIH)=17.755 E(NCS )=0.000 E(NOE )=10.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2169.659 E(kin)=5748.705 temperature=400.039 | | Etotal =-7918.365 grad(E)=33.810 E(BOND)=2138.461 E(ANGL)=1471.929 | | E(DIHE)=670.517 E(IMPR)=147.724 E(VDW )=603.280 E(ELEC)=-14485.583 | | E(HARM)=1508.777 E(CDIH)=11.600 E(NCS )=0.000 E(NOE )=14.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.156 E(kin)=73.147 temperature=5.090 | | Etotal =73.651 grad(E)=0.534 E(BOND)=90.171 E(ANGL)=58.247 | | E(DIHE)=4.267 E(IMPR)=5.302 E(VDW )=62.413 E(ELEC)=111.608 | | E(HARM)=49.357 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=3.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2767.460 E(kin)=5514.523 temperature=383.743 | | Etotal =-8281.983 grad(E)=32.900 E(BOND)=2045.767 E(ANGL)=1407.856 | | E(DIHE)=678.361 E(IMPR)=140.230 E(VDW )=616.735 E(ELEC)=-14596.414 | | E(HARM)=1399.508 E(CDIH)=10.685 E(NCS )=0.000 E(NOE )=15.290 | | 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 100 steps ----------------------- | E(kin)+E(total)=898.005 E(kin)=286.577 temperature=19.942 | | Etotal =692.458 grad(E)=1.521 E(BOND)=161.754 E(ANGL)=104.882 | | E(DIHE)=8.896 E(IMPR)=9.399 E(VDW )=70.727 E(ELEC)=164.754 | | E(HARM)=432.598 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=3.027 | | 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 466452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2247.328 E(kin)=5789.573 temperature=402.883 | | Etotal =-8036.902 grad(E)=33.519 E(BOND)=2106.505 E(ANGL)=1421.713 | | E(DIHE)=666.148 E(IMPR)=146.627 E(VDW )=555.447 E(ELEC)=-14415.559 | | E(HARM)=1455.700 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=18.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2233.588 E(kin)=5766.069 temperature=401.247 | | Etotal =-7999.657 grad(E)=33.619 E(BOND)=2122.922 E(ANGL)=1470.113 | | E(DIHE)=664.798 E(IMPR)=149.091 E(VDW )=651.632 E(ELEC)=-14575.730 | | E(HARM)=1490.827 E(CDIH)=10.699 E(NCS )=0.000 E(NOE )=15.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.365 E(kin)=87.839 temperature=6.113 | | Etotal =88.809 grad(E)=0.795 E(BOND)=80.123 E(ANGL)=55.351 | | E(DIHE)=1.781 E(IMPR)=4.431 E(VDW )=60.447 E(ELEC)=95.558 | | E(HARM)=42.833 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=2.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2589.503 E(kin)=5598.372 temperature=389.577 | | Etotal =-8187.874 grad(E)=33.139 E(BOND)=2071.485 E(ANGL)=1428.609 | | E(DIHE)=673.840 E(IMPR)=143.183 E(VDW )=628.367 E(ELEC)=-14589.519 | | E(HARM)=1429.948 E(CDIH)=10.689 E(NCS )=0.000 E(NOE )=15.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=775.575 E(kin)=267.178 temperature=18.592 | | Etotal =583.101 grad(E)=1.367 E(BOND)=144.588 E(ANGL)=96.000 | | E(DIHE)=9.731 E(IMPR)=9.104 E(VDW )=69.451 E(ELEC)=145.721 | | E(HARM)=356.687 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=2.969 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2302.820 E(kin)=5853.346 temperature=407.320 | | Etotal =-8156.167 grad(E)=32.797 E(BOND)=2024.183 E(ANGL)=1360.490 | | E(DIHE)=690.989 E(IMPR)=147.383 E(VDW )=674.721 E(ELEC)=-14451.640 | | E(HARM)=1367.909 E(CDIH)=10.812 E(NCS )=0.000 E(NOE )=18.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2256.202 E(kin)=5758.934 temperature=400.751 | | Etotal =-8015.136 grad(E)=33.540 E(BOND)=2099.759 E(ANGL)=1442.224 | | E(DIHE)=679.853 E(IMPR)=151.798 E(VDW )=593.132 E(ELEC)=-14486.816 | | E(HARM)=1479.043 E(CDIH)=9.716 E(NCS )=0.000 E(NOE )=16.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.868 E(kin)=67.557 temperature=4.701 | | Etotal =72.154 grad(E)=0.601 E(BOND)=85.654 E(ANGL)=49.695 | | E(DIHE)=7.584 E(IMPR)=5.486 E(VDW )=43.557 E(ELEC)=82.675 | | E(HARM)=51.777 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2506.178 E(kin)=5638.512 temperature=392.371 | | Etotal =-8144.690 grad(E)=33.240 E(BOND)=2078.554 E(ANGL)=1432.012 | | E(DIHE)=675.343 E(IMPR)=145.337 E(VDW )=619.558 E(ELEC)=-14563.843 | | E(HARM)=1442.222 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=15.682 | | 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 200 steps ----------------------- | E(kin)+E(total)=687.056 E(kin)=243.952 temperature=16.976 | | Etotal =511.763 grad(E)=1.233 E(BOND)=132.903 E(ANGL)=86.972 | | E(DIHE)=9.601 E(IMPR)=9.144 E(VDW )=65.762 E(ELEC)=140.045 | | E(HARM)=310.711 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=3.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64141 -22.46818 9.30709 velocity [A/ps] : -0.08491 0.01636 0.03643 ang. mom. [amu A/ps] : 2898.56324-163533.53247-102809.53835 kin. ener. [Kcal/mol] : 2.53596 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: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1897 atoms have been selected out of 4821 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64141 -22.46818 9.30709 velocity [A/ps] : -0.02186 0.00568 0.01300 ang. mom. [amu A/ps] : 139517.11902 19312.97115 116737.24322 kin. ener. [Kcal/mol] : 0.19565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64141 -22.46818 9.30709 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)=-2294.796 E(kin)=7229.280 temperature=503.068 | | Etotal =-9524.076 grad(E)=32.321 E(BOND)=2024.183 E(ANGL)=1360.490 | | E(DIHE)=690.989 E(IMPR)=147.383 E(VDW )=674.721 E(ELEC)=-14451.640 | | E(HARM)=0.000 E(CDIH)=10.812 E(NCS )=0.000 E(NOE )=18.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=772.719 E(kin)=6955.367 temperature=484.007 | | Etotal =-6182.648 grad(E)=39.005 E(BOND)=2736.475 E(ANGL)=1870.202 | | E(DIHE)=674.571 E(IMPR)=204.870 E(VDW )=446.980 E(ELEC)=-14186.417 | | E(HARM)=2039.777 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=23.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-593.811 E(kin)=6680.442 temperature=464.876 | | Etotal =-7274.253 grad(E)=36.664 E(BOND)=2457.307 E(ANGL)=1699.788 | | E(DIHE)=684.301 E(IMPR)=166.599 E(VDW )=609.196 E(ELEC)=-14385.837 | | E(HARM)=1461.815 E(CDIH)=12.329 E(NCS )=0.000 E(NOE )=20.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1030.753 E(kin)=241.095 temperature=16.777 | | Etotal =945.370 grad(E)=1.703 E(BOND)=167.293 E(ANGL)=134.449 | | E(DIHE)=5.320 E(IMPR)=17.555 E(VDW )=116.348 E(ELEC)=144.010 | | E(HARM)=674.695 E(CDIH)=3.670 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 | ------------------------------------------------------------------------------- NBONDS: found 467035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=540.212 E(kin)=7146.827 temperature=497.331 | | Etotal =-6606.615 grad(E)=39.029 E(BOND)=2705.251 E(ANGL)=1905.027 | | E(DIHE)=659.978 E(IMPR)=167.108 E(VDW )=632.971 E(ELEC)=-14437.230 | | E(HARM)=1735.760 E(CDIH)=9.285 E(NCS )=0.000 E(NOE )=15.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=695.483 E(kin)=7228.375 temperature=503.005 | | Etotal =-6532.892 grad(E)=38.415 E(BOND)=2672.292 E(ANGL)=1838.856 | | E(DIHE)=663.286 E(IMPR)=183.299 E(VDW )=545.606 E(ELEC)=-14247.085 | | E(HARM)=1779.098 E(CDIH)=12.319 E(NCS )=0.000 E(NOE )=19.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.840 E(kin)=100.688 temperature=7.007 | | Etotal =154.907 grad(E)=0.696 E(BOND)=102.024 E(ANGL)=67.409 | | E(DIHE)=3.531 E(IMPR)=10.540 E(VDW )=61.419 E(ELEC)=91.186 | | E(HARM)=97.185 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=3.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=50.836 E(kin)=6954.409 temperature=483.941 | | Etotal =-6903.573 grad(E)=37.539 E(BOND)=2564.800 E(ANGL)=1769.322 | | E(DIHE)=673.793 E(IMPR)=174.949 E(VDW )=577.401 E(ELEC)=-14316.461 | | E(HARM)=1620.457 E(CDIH)=12.324 E(NCS )=0.000 E(NOE )=19.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=976.358 E(kin)=330.440 temperature=22.995 | | Etotal =772.182 grad(E)=1.568 E(BOND)=175.364 E(ANGL)=127.064 | | E(DIHE)=11.437 E(IMPR)=16.714 E(VDW )=98.313 E(ELEC)=139.068 | | E(HARM)=507.441 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=3.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=621.693 E(kin)=7119.100 temperature=495.401 | | Etotal =-6497.407 grad(E)=38.220 E(BOND)=2658.113 E(ANGL)=1788.630 | | E(DIHE)=670.926 E(IMPR)=187.272 E(VDW )=593.370 E(ELEC)=-14201.242 | | E(HARM)=1772.518 E(CDIH)=13.789 E(NCS )=0.000 E(NOE )=19.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=529.555 E(kin)=7169.694 temperature=498.922 | | Etotal =-6640.139 grad(E)=38.069 E(BOND)=2630.698 E(ANGL)=1830.777 | | E(DIHE)=662.514 E(IMPR)=166.112 E(VDW )=636.835 E(ELEC)=-14365.423 | | E(HARM)=1765.213 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=18.126 | | 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)=43.084 E(kin)=83.492 temperature=5.810 | | Etotal =101.882 grad(E)=0.662 E(BOND)=70.660 E(ANGL)=52.702 | | E(DIHE)=3.851 E(IMPR)=11.723 E(VDW )=30.868 E(ELEC)=91.361 | | E(HARM)=10.468 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=4.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=210.409 E(kin)=7026.170 temperature=488.934 | | Etotal =-6815.761 grad(E)=37.716 E(BOND)=2586.766 E(ANGL)=1789.807 | | E(DIHE)=670.033 E(IMPR)=172.003 E(VDW )=597.212 E(ELEC)=-14332.782 | | E(HARM)=1668.709 E(CDIH)=13.220 E(NCS )=0.000 E(NOE )=19.270 | | 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 150 steps ----------------------- | E(kin)+E(total)=828.893 E(kin)=292.261 temperature=20.338 | | Etotal =645.284 grad(E)=1.359 E(BOND)=152.089 E(ANGL)=111.931 | | E(DIHE)=10.973 E(IMPR)=15.792 E(VDW )=86.869 E(ELEC)=127.312 | | E(HARM)=419.949 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=3.587 | | 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 466363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=558.353 E(kin)=7249.604 temperature=504.483 | | Etotal =-6691.250 grad(E)=37.714 E(BOND)=2540.850 E(ANGL)=1807.675 | | E(DIHE)=688.952 E(IMPR)=176.760 E(VDW )=583.132 E(ELEC)=-14219.238 | | E(HARM)=1686.309 E(CDIH)=15.349 E(NCS )=0.000 E(NOE )=28.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=617.671 E(kin)=7199.386 temperature=500.988 | | Etotal =-6581.715 grad(E)=38.129 E(BOND)=2621.428 E(ANGL)=1862.758 | | E(DIHE)=678.611 E(IMPR)=184.233 E(VDW )=582.127 E(ELEC)=-14292.989 | | E(HARM)=1749.656 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=18.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.054 E(kin)=46.162 temperature=3.212 | | Etotal =58.537 grad(E)=0.255 E(BOND)=98.910 E(ANGL)=40.296 | | E(DIHE)=6.158 E(IMPR)=5.111 E(VDW )=23.218 E(ELEC)=78.022 | | E(HARM)=22.474 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=4.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=312.225 E(kin)=7069.474 temperature=491.948 | | Etotal =-6757.250 grad(E)=37.819 E(BOND)=2595.431 E(ANGL)=1808.044 | | E(DIHE)=672.178 E(IMPR)=175.061 E(VDW )=593.441 E(ELEC)=-14322.834 | | E(HARM)=1688.945 E(CDIH)=13.306 E(NCS )=0.000 E(NOE )=19.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=739.339 E(kin)=264.992 temperature=18.440 | | Etotal =568.701 grad(E)=1.197 E(BOND)=141.490 E(ANGL)=103.924 | | E(DIHE)=10.658 E(IMPR)=14.887 E(VDW )=76.401 E(ELEC)=118.216 | | E(HARM)=365.544 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=3.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : 0.07007 -0.06837 -0.00656 ang. mom. [amu A/ps] : 6988.01363 -60188.95975 -98611.56999 kin. ener. [Kcal/mol] : 2.77304 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: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4821 SELRPN: 0 atoms have been selected out of 4821 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.08291 -0.00785 0.01104 ang. mom. [amu A/ps] : -76209.57959-133382.78671-184833.90733 kin. ener. [Kcal/mol] : 2.03286 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 12541 exclusions, 4287 interactions(1-4) and 8254 GB exclusions NBONDS: found 466545 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)=211.226 E(kin)=7210.881 temperature=501.788 | | Etotal =-6999.655 grad(E)=37.262 E(BOND)=2540.850 E(ANGL)=1807.675 | | E(DIHE)=2066.856 E(IMPR)=176.760 E(VDW )=583.132 E(ELEC)=-14219.238 | | E(HARM)=0.000 E(CDIH)=15.349 E(NCS )=0.000 E(NOE )=28.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-89.233 E(kin)=7263.159 temperature=505.426 | | Etotal =-7352.392 grad(E)=36.935 E(BOND)=2400.992 E(ANGL)=2032.344 | | E(DIHE)=1660.865 E(IMPR)=224.378 E(VDW )=497.938 E(ELEC)=-14227.035 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=42.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=128.719 E(kin)=7223.338 temperature=502.655 | | Etotal =-7094.619 grad(E)=37.042 E(BOND)=2480.637 E(ANGL)=1973.637 | | E(DIHE)=1838.028 E(IMPR)=195.350 E(VDW )=610.554 E(ELEC)=-14233.916 | | E(HARM)=0.000 E(CDIH)=15.033 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.700 E(kin)=65.010 temperature=4.524 | | Etotal =120.511 grad(E)=0.243 E(BOND)=56.734 E(ANGL)=69.906 | | E(DIHE)=109.232 E(IMPR)=17.301 E(VDW )=72.006 E(ELEC)=39.348 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-484.060 E(kin)=7133.271 temperature=496.387 | | Etotal =-7617.331 grad(E)=37.107 E(BOND)=2365.031 E(ANGL)=2187.649 | | E(DIHE)=1635.257 E(IMPR)=220.816 E(VDW )=488.317 E(ELEC)=-14566.029 | | E(HARM)=0.000 E(CDIH)=15.136 E(NCS )=0.000 E(NOE )=36.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-367.821 E(kin)=7233.109 temperature=503.335 | | Etotal =-7600.929 grad(E)=36.419 E(BOND)=2401.185 E(ANGL)=2086.992 | | E(DIHE)=1631.583 E(IMPR)=214.576 E(VDW )=504.133 E(ELEC)=-14491.236 | | E(HARM)=0.000 E(CDIH)=17.135 E(NCS )=0.000 E(NOE )=34.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.979 E(kin)=72.583 temperature=5.051 | | Etotal =114.149 grad(E)=0.662 E(BOND)=63.779 E(ANGL)=61.889 | | E(DIHE)=20.840 E(IMPR)=6.515 E(VDW )=15.295 E(ELEC)=88.050 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=4.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-119.551 E(kin)=7228.223 temperature=502.995 | | Etotal =-7347.774 grad(E)=36.730 E(BOND)=2440.911 E(ANGL)=2030.314 | | E(DIHE)=1734.806 E(IMPR)=204.963 E(VDW )=557.344 E(ELEC)=-14362.576 | | E(HARM)=0.000 E(CDIH)=16.084 E(NCS )=0.000 E(NOE )=30.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=267.629 E(kin)=69.074 temperature=4.807 | | Etotal =279.041 grad(E)=0.588 E(BOND)=72.259 E(ANGL)=87.011 | | E(DIHE)=129.761 E(IMPR)=16.226 E(VDW )=74.436 E(ELEC)=145.616 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-705.712 E(kin)=7246.692 temperature=504.280 | | Etotal =-7952.405 grad(E)=36.880 E(BOND)=2389.055 E(ANGL)=2039.010 | | E(DIHE)=1626.126 E(IMPR)=223.534 E(VDW )=498.520 E(ELEC)=-14794.192 | | E(HARM)=0.000 E(CDIH)=22.175 E(NCS )=0.000 E(NOE )=43.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-589.219 E(kin)=7215.781 temperature=502.129 | | Etotal =-7804.999 grad(E)=36.151 E(BOND)=2376.185 E(ANGL)=2105.694 | | E(DIHE)=1620.836 E(IMPR)=227.514 E(VDW )=501.763 E(ELEC)=-14699.855 | | E(HARM)=0.000 E(CDIH)=19.875 E(NCS )=0.000 E(NOE )=42.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.416 E(kin)=63.113 temperature=4.392 | | Etotal =93.899 grad(E)=0.502 E(BOND)=47.499 E(ANGL)=66.833 | | E(DIHE)=8.308 E(IMPR)=4.677 E(VDW )=20.227 E(ELEC)=49.976 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=7.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-276.107 E(kin)=7224.076 temperature=502.706 | | Etotal =-7500.183 grad(E)=36.537 E(BOND)=2419.336 E(ANGL)=2055.441 | | E(DIHE)=1696.816 E(IMPR)=212.480 E(VDW )=538.817 E(ELEC)=-14475.002 | | E(HARM)=0.000 E(CDIH)=17.348 E(NCS )=0.000 E(NOE )=34.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=312.964 E(kin)=67.401 temperature=4.690 | | Etotal =318.284 grad(E)=0.624 E(BOND)=71.861 E(ANGL)=88.311 | | E(DIHE)=118.890 E(IMPR)=17.200 E(VDW )=67.207 E(ELEC)=200.619 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=9.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1060.356 E(kin)=7212.195 temperature=501.880 | | Etotal =-8272.552 grad(E)=35.637 E(BOND)=2314.381 E(ANGL)=2007.349 | | E(DIHE)=1584.690 E(IMPR)=212.926 E(VDW )=565.121 E(ELEC)=-15006.432 | | E(HARM)=0.000 E(CDIH)=14.997 E(NCS )=0.000 E(NOE )=34.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-951.032 E(kin)=7225.647 temperature=502.816 | | Etotal =-8176.678 grad(E)=35.722 E(BOND)=2325.507 E(ANGL)=2015.327 | | E(DIHE)=1597.196 E(IMPR)=209.427 E(VDW )=519.330 E(ELEC)=-14893.898 | | E(HARM)=0.000 E(CDIH)=19.266 E(NCS )=0.000 E(NOE )=31.167 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.994 E(kin)=51.475 temperature=3.582 | | Etotal =80.278 grad(E)=0.358 E(BOND)=50.609 E(ANGL)=49.497 | | E(DIHE)=20.909 E(IMPR)=7.203 E(VDW )=34.564 E(ELEC)=52.140 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=6.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-444.838 E(kin)=7224.468 temperature=502.734 | | Etotal =-7669.306 grad(E)=36.333 E(BOND)=2395.878 E(ANGL)=2045.412 | | E(DIHE)=1671.911 E(IMPR)=211.717 E(VDW )=533.945 E(ELEC)=-14579.726 | | E(HARM)=0.000 E(CDIH)=17.827 E(NCS )=0.000 E(NOE )=33.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=401.118 E(kin)=63.797 temperature=4.440 | | Etotal =404.226 grad(E)=0.670 E(BOND)=78.511 E(ANGL)=82.239 | | E(DIHE)=112.121 E(IMPR)=15.382 E(VDW )=61.298 E(ELEC)=252.521 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=8.740 | | 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 478470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1174.699 E(kin)=7278.630 temperature=506.503 | | Etotal =-8453.330 grad(E)=35.146 E(BOND)=2327.246 E(ANGL)=2035.199 | | E(DIHE)=1582.309 E(IMPR)=263.515 E(VDW )=580.545 E(ELEC)=-15297.584 | | E(HARM)=0.000 E(CDIH)=18.355 E(NCS )=0.000 E(NOE )=37.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1123.448 E(kin)=7199.548 temperature=500.999 | | Etotal =-8322.996 grad(E)=35.592 E(BOND)=2314.826 E(ANGL)=2043.479 | | E(DIHE)=1573.910 E(IMPR)=235.835 E(VDW )=579.000 E(ELEC)=-15122.806 | | E(HARM)=0.000 E(CDIH)=20.182 E(NCS )=0.000 E(NOE )=32.577 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.727 E(kin)=50.148 temperature=3.490 | | Etotal =59.635 grad(E)=0.371 E(BOND)=48.880 E(ANGL)=69.025 | | E(DIHE)=6.224 E(IMPR)=10.161 E(VDW )=22.326 E(ELEC)=65.468 | | E(HARM)=0.000 E(CDIH)=7.414 E(NCS )=0.000 E(NOE )=8.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-580.560 E(kin)=7219.484 temperature=502.387 | | Etotal =-7800.044 grad(E)=36.185 E(BOND)=2379.668 E(ANGL)=2045.026 | | E(DIHE)=1652.311 E(IMPR)=216.540 E(VDW )=542.956 E(ELEC)=-14688.342 | | E(HARM)=0.000 E(CDIH)=18.298 E(NCS )=0.000 E(NOE )=33.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=450.125 E(kin)=62.116 temperature=4.323 | | Etotal =446.990 grad(E)=0.689 E(BOND)=80.375 E(ANGL)=79.776 | | E(DIHE)=107.709 E(IMPR)=17.407 E(VDW )=58.570 E(ELEC)=314.738 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=8.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1167.660 E(kin)=7207.966 temperature=501.585 | | Etotal =-8375.626 grad(E)=34.914 E(BOND)=2300.020 E(ANGL)=2149.310 | | E(DIHE)=1558.354 E(IMPR)=226.756 E(VDW )=477.050 E(ELEC)=-15128.134 | | E(HARM)=0.000 E(CDIH)=16.968 E(NCS )=0.000 E(NOE )=24.051 | | 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)=-1186.619 E(kin)=7182.457 temperature=499.810 | | Etotal =-8369.076 grad(E)=35.491 E(BOND)=2296.114 E(ANGL)=2101.431 | | E(DIHE)=1569.160 E(IMPR)=253.841 E(VDW )=536.600 E(ELEC)=-15174.134 | | E(HARM)=0.000 E(CDIH)=19.324 E(NCS )=0.000 E(NOE )=28.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.349 E(kin)=41.883 temperature=2.915 | | Etotal =47.158 grad(E)=0.348 E(BOND)=40.308 E(ANGL)=49.534 | | E(DIHE)=9.841 E(IMPR)=12.644 E(VDW )=33.809 E(ELEC)=62.445 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=3.070 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-681.570 E(kin)=7213.313 temperature=501.957 | | Etotal =-7894.883 grad(E)=36.069 E(BOND)=2365.742 E(ANGL)=2054.427 | | E(DIHE)=1638.452 E(IMPR)=222.757 E(VDW )=541.897 E(ELEC)=-14769.307 | | E(HARM)=0.000 E(CDIH)=18.469 E(NCS )=0.000 E(NOE )=32.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=468.972 E(kin)=60.812 temperature=4.232 | | Etotal =460.263 grad(E)=0.695 E(BOND)=81.387 E(ANGL)=78.449 | | E(DIHE)=103.171 E(IMPR)=21.734 E(VDW )=55.270 E(ELEC)=340.554 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=8.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1392.156 E(kin)=7175.021 temperature=499.293 | | Etotal =-8567.177 grad(E)=35.130 E(BOND)=2296.935 E(ANGL)=2080.942 | | E(DIHE)=1539.856 E(IMPR)=245.475 E(VDW )=477.704 E(ELEC)=-15242.692 | | E(HARM)=0.000 E(CDIH)=19.226 E(NCS )=0.000 E(NOE )=15.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1294.303 E(kin)=7212.791 temperature=501.921 | | Etotal =-8507.094 grad(E)=35.333 E(BOND)=2280.599 E(ANGL)=2090.044 | | E(DIHE)=1550.440 E(IMPR)=230.777 E(VDW )=467.269 E(ELEC)=-15169.840 | | E(HARM)=0.000 E(CDIH)=19.087 E(NCS )=0.000 E(NOE )=24.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.919 E(kin)=47.662 temperature=3.317 | | Etotal =84.407 grad(E)=0.277 E(BOND)=41.951 E(ANGL)=41.219 | | E(DIHE)=5.207 E(IMPR)=12.562 E(VDW )=10.103 E(ELEC)=45.432 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=5.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-769.103 E(kin)=7213.239 temperature=501.952 | | Etotal =-7982.342 grad(E)=35.964 E(BOND)=2353.579 E(ANGL)=2059.515 | | E(DIHE)=1625.879 E(IMPR)=223.903 E(VDW )=531.236 E(ELEC)=-14826.526 | | E(HARM)=0.000 E(CDIH)=18.557 E(NCS )=0.000 E(NOE )=31.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=485.204 E(kin)=59.113 temperature=4.114 | | Etotal =478.007 grad(E)=0.701 E(BOND)=82.563 E(ANGL)=75.320 | | E(DIHE)=100.379 E(IMPR)=20.864 E(VDW )=57.575 E(ELEC)=345.467 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=8.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1445.608 E(kin)=7214.724 temperature=502.056 | | Etotal =-8660.333 grad(E)=34.809 E(BOND)=2281.946 E(ANGL)=2076.930 | | E(DIHE)=1518.174 E(IMPR)=232.360 E(VDW )=642.086 E(ELEC)=-15463.150 | | E(HARM)=0.000 E(CDIH)=20.480 E(NCS )=0.000 E(NOE )=30.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1385.773 E(kin)=7192.679 temperature=500.521 | | Etotal =-8578.451 grad(E)=35.184 E(BOND)=2275.304 E(ANGL)=2105.985 | | E(DIHE)=1534.948 E(IMPR)=238.642 E(VDW )=539.171 E(ELEC)=-15312.718 | | E(HARM)=0.000 E(CDIH)=18.047 E(NCS )=0.000 E(NOE )=22.170 | | 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)=27.600 E(kin)=27.460 temperature=1.911 | | Etotal =43.626 grad(E)=0.180 E(BOND)=38.175 E(ANGL)=22.060 | | E(DIHE)=11.713 E(IMPR)=4.964 E(VDW )=67.584 E(ELEC)=87.229 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-846.187 E(kin)=7210.669 temperature=501.773 | | Etotal =-8056.855 grad(E)=35.867 E(BOND)=2343.795 E(ANGL)=2065.324 | | E(DIHE)=1614.513 E(IMPR)=225.745 E(VDW )=532.228 E(ELEC)=-14887.300 | | E(HARM)=0.000 E(CDIH)=18.494 E(NCS )=0.000 E(NOE )=30.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=497.678 E(kin)=56.552 temperature=3.935 | | Etotal =488.911 grad(E)=0.707 E(BOND)=82.565 E(ANGL)=72.533 | | E(DIHE)=98.681 E(IMPR)=20.193 E(VDW )=58.978 E(ELEC)=362.263 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=8.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 503565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1545.571 E(kin)=7192.277 temperature=500.493 | | Etotal =-8737.848 grad(E)=34.709 E(BOND)=2259.038 E(ANGL)=2060.065 | | E(DIHE)=1528.904 E(IMPR)=214.801 E(VDW )=505.124 E(ELEC)=-15341.581 | | E(HARM)=0.000 E(CDIH)=16.780 E(NCS )=0.000 E(NOE )=19.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1505.520 E(kin)=7196.557 temperature=500.791 | | Etotal =-8702.076 grad(E)=35.059 E(BOND)=2264.928 E(ANGL)=2081.075 | | E(DIHE)=1523.264 E(IMPR)=220.766 E(VDW )=548.619 E(ELEC)=-15383.554 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=26.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.803 E(kin)=36.681 temperature=2.553 | | Etotal =42.972 grad(E)=0.226 E(BOND)=46.826 E(ANGL)=32.575 | | E(DIHE)=7.107 E(IMPR)=5.406 E(VDW )=42.042 E(ELEC)=39.877 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=5.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-919.446 E(kin)=7209.101 temperature=501.664 | | Etotal =-8128.547 grad(E)=35.777 E(BOND)=2335.032 E(ANGL)=2067.074 | | E(DIHE)=1604.374 E(IMPR)=225.192 E(VDW )=534.049 E(ELEC)=-14942.440 | | E(HARM)=0.000 E(CDIH)=18.289 E(NCS )=0.000 E(NOE )=29.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=513.034 E(kin)=54.881 temperature=3.819 | | Etotal =503.782 grad(E)=0.717 E(BOND)=83.171 E(ANGL)=69.418 | | E(DIHE)=97.386 E(IMPR)=19.187 E(VDW )=57.575 E(ELEC)=375.703 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=8.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1539.953 E(kin)=7263.454 temperature=505.446 | | Etotal =-8803.407 grad(E)=34.822 E(BOND)=2208.188 E(ANGL)=2058.994 | | E(DIHE)=1523.505 E(IMPR)=230.349 E(VDW )=441.894 E(ELEC)=-15304.655 | | E(HARM)=0.000 E(CDIH)=17.559 E(NCS )=0.000 E(NOE )=20.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1537.166 E(kin)=7186.105 temperature=500.064 | | Etotal =-8723.271 grad(E)=35.005 E(BOND)=2252.259 E(ANGL)=2064.022 | | E(DIHE)=1540.120 E(IMPR)=215.075 E(VDW )=451.879 E(ELEC)=-15282.834 | | E(HARM)=0.000 E(CDIH)=17.623 E(NCS )=0.000 E(NOE )=18.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.081 E(kin)=49.009 temperature=3.410 | | Etotal =53.905 grad(E)=0.404 E(BOND)=53.572 E(ANGL)=29.813 | | E(DIHE)=11.544 E(IMPR)=5.808 E(VDW )=15.818 E(ELEC)=29.705 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=2.480 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-981.218 E(kin)=7206.801 temperature=501.504 | | Etotal =-8188.019 grad(E)=35.700 E(BOND)=2326.754 E(ANGL)=2066.769 | | E(DIHE)=1597.949 E(IMPR)=224.180 E(VDW )=525.832 E(ELEC)=-14976.479 | | E(HARM)=0.000 E(CDIH)=18.223 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 500 steps ----------------------- | E(kin)+E(total)=520.840 E(kin)=54.759 temperature=3.811 | | Etotal =510.431 grad(E)=0.730 E(BOND)=84.435 E(ANGL)=66.534 | | E(DIHE)=94.448 E(IMPR)=18.545 E(VDW )=60.134 E(ELEC)=370.882 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=8.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 516930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1614.500 E(kin)=7157.243 temperature=498.056 | | Etotal =-8771.743 grad(E)=35.555 E(BOND)=2277.193 E(ANGL)=2079.216 | | E(DIHE)=1518.396 E(IMPR)=224.002 E(VDW )=484.780 E(ELEC)=-15406.649 | | E(HARM)=0.000 E(CDIH)=11.345 E(NCS )=0.000 E(NOE )=39.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1616.780 E(kin)=7194.602 temperature=500.655 | | Etotal =-8811.382 grad(E)=35.022 E(BOND)=2245.471 E(ANGL)=2043.186 | | E(DIHE)=1520.874 E(IMPR)=227.039 E(VDW )=449.057 E(ELEC)=-15338.908 | | E(HARM)=0.000 E(CDIH)=18.755 E(NCS )=0.000 E(NOE )=23.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.774 E(kin)=53.888 temperature=3.750 | | Etotal =50.763 grad(E)=0.332 E(BOND)=57.208 E(ANGL)=28.320 | | E(DIHE)=6.167 E(IMPR)=6.821 E(VDW )=22.670 E(ELEC)=38.806 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=8.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1038.996 E(kin)=7205.692 temperature=501.427 | | Etotal =-8244.688 grad(E)=35.638 E(BOND)=2319.365 E(ANGL)=2064.625 | | E(DIHE)=1590.942 E(IMPR)=224.440 E(VDW )=518.852 E(ELEC)=-15009.427 | | E(HARM)=0.000 E(CDIH)=18.271 E(NCS )=0.000 E(NOE )=28.244 | | 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 550 steps ----------------------- | E(kin)+E(total)=529.196 E(kin)=54.792 temperature=3.813 | | Etotal =518.848 grad(E)=0.730 E(BOND)=85.585 E(ANGL)=64.367 | | E(DIHE)=92.757 E(IMPR)=17.820 E(VDW )=61.816 E(ELEC)=368.838 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=8.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1580.608 E(kin)=7217.536 temperature=502.251 | | Etotal =-8798.144 grad(E)=34.986 E(BOND)=2223.341 E(ANGL)=2078.382 | | E(DIHE)=1514.909 E(IMPR)=233.483 E(VDW )=488.325 E(ELEC)=-15380.056 | | E(HARM)=0.000 E(CDIH)=26.433 E(NCS )=0.000 E(NOE )=17.040 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1594.629 E(kin)=7180.852 temperature=499.698 | | Etotal =-8775.480 grad(E)=35.115 E(BOND)=2254.171 E(ANGL)=2058.831 | | E(DIHE)=1505.187 E(IMPR)=229.069 E(VDW )=474.932 E(ELEC)=-15344.945 | | E(HARM)=0.000 E(CDIH)=19.527 E(NCS )=0.000 E(NOE )=27.748 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.377 E(kin)=48.209 temperature=3.355 | | Etotal =49.652 grad(E)=0.312 E(BOND)=55.553 E(ANGL)=29.729 | | E(DIHE)=10.480 E(IMPR)=7.164 E(VDW )=25.908 E(ELEC)=48.853 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=5.182 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1085.299 E(kin)=7203.622 temperature=501.283 | | Etotal =-8288.921 grad(E)=35.595 E(BOND)=2313.932 E(ANGL)=2064.142 | | E(DIHE)=1583.796 E(IMPR)=224.826 E(VDW )=515.192 E(ELEC)=-15037.387 | | E(HARM)=0.000 E(CDIH)=18.376 E(NCS )=0.000 E(NOE )=28.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=529.461 E(kin)=54.707 temperature=3.807 | | Etotal =518.167 grad(E)=0.719 E(BOND)=85.418 E(ANGL)=62.242 | | E(DIHE)=91.966 E(IMPR)=17.234 E(VDW )=60.877 E(ELEC)=365.380 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=8.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 528069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1580.325 E(kin)=7180.145 temperature=499.649 | | Etotal =-8760.470 grad(E)=35.392 E(BOND)=2240.912 E(ANGL)=2116.786 | | E(DIHE)=1486.571 E(IMPR)=250.880 E(VDW )=466.858 E(ELEC)=-15355.727 | | E(HARM)=0.000 E(CDIH)=17.211 E(NCS )=0.000 E(NOE )=16.038 | | 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)=-1568.381 E(kin)=7185.788 temperature=500.042 | | Etotal =-8754.169 grad(E)=35.129 E(BOND)=2258.326 E(ANGL)=2046.472 | | E(DIHE)=1514.880 E(IMPR)=229.551 E(VDW )=457.793 E(ELEC)=-15302.545 | | E(HARM)=0.000 E(CDIH)=20.908 E(NCS )=0.000 E(NOE )=20.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.630 E(kin)=47.565 temperature=3.310 | | Etotal =45.853 grad(E)=0.237 E(BOND)=57.838 E(ANGL)=34.371 | | E(DIHE)=11.062 E(IMPR)=8.238 E(VDW )=18.876 E(ELEC)=43.500 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=2.618 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1122.459 E(kin)=7202.250 temperature=501.187 | | Etotal =-8324.709 grad(E)=35.559 E(BOND)=2309.655 E(ANGL)=2062.783 | | E(DIHE)=1578.494 E(IMPR)=225.189 E(VDW )=510.777 E(ELEC)=-15057.784 | | E(HARM)=0.000 E(CDIH)=18.570 E(NCS )=0.000 E(NOE )=27.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=524.731 E(kin)=54.399 temperature=3.785 | | Etotal =513.200 grad(E)=0.705 E(BOND)=84.923 E(ANGL)=60.738 | | E(DIHE)=90.299 E(IMPR)=16.762 E(VDW )=60.682 E(ELEC)=358.289 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=8.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1636.855 E(kin)=7138.089 temperature=496.723 | | Etotal =-8774.944 grad(E)=35.132 E(BOND)=2221.061 E(ANGL)=2159.068 | | E(DIHE)=1480.928 E(IMPR)=218.156 E(VDW )=490.550 E(ELEC)=-15375.926 | | E(HARM)=0.000 E(CDIH)=10.816 E(NCS )=0.000 E(NOE )=20.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1642.272 E(kin)=7190.173 temperature=500.347 | | Etotal =-8832.445 grad(E)=35.019 E(BOND)=2247.910 E(ANGL)=2072.058 | | E(DIHE)=1478.660 E(IMPR)=239.378 E(VDW )=439.008 E(ELEC)=-15353.221 | | E(HARM)=0.000 E(CDIH)=18.543 E(NCS )=0.000 E(NOE )=25.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.448 E(kin)=47.846 temperature=3.329 | | Etotal =49.120 grad(E)=0.287 E(BOND)=45.840 E(ANGL)=43.938 | | E(DIHE)=8.420 E(IMPR)=14.392 E(VDW )=18.697 E(ELEC)=35.778 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=4.827 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1159.589 E(kin)=7201.387 temperature=501.127 | | Etotal =-8360.976 grad(E)=35.520 E(BOND)=2305.244 E(ANGL)=2063.445 | | E(DIHE)=1571.363 E(IMPR)=226.203 E(VDW )=505.651 E(ELEC)=-15078.886 | | E(HARM)=0.000 E(CDIH)=18.568 E(NCS )=0.000 E(NOE )=27.435 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=523.113 E(kin)=54.047 temperature=3.761 | | Etotal =511.696 grad(E)=0.698 E(BOND)=84.260 E(ANGL)=59.743 | | E(DIHE)=90.761 E(IMPR)=17.001 E(VDW )=61.530 E(ELEC)=353.670 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=8.377 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1700.550 E(kin)=7093.597 temperature=493.627 | | Etotal =-8794.148 grad(E)=35.019 E(BOND)=2212.824 E(ANGL)=2087.579 | | E(DIHE)=1495.864 E(IMPR)=244.007 E(VDW )=526.275 E(ELEC)=-15416.877 | | E(HARM)=0.000 E(CDIH)=27.889 E(NCS )=0.000 E(NOE )=28.291 | | 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)=-1696.733 E(kin)=7192.232 temperature=500.490 | | Etotal =-8888.966 grad(E)=34.950 E(BOND)=2238.137 E(ANGL)=2077.531 | | E(DIHE)=1484.904 E(IMPR)=222.907 E(VDW )=467.042 E(ELEC)=-15422.841 | | E(HARM)=0.000 E(CDIH)=20.155 E(NCS )=0.000 E(NOE )=23.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.312 E(kin)=50.541 temperature=3.517 | | Etotal =63.096 grad(E)=0.223 E(BOND)=42.009 E(ANGL)=33.401 | | E(DIHE)=10.938 E(IMPR)=7.408 E(VDW )=24.884 E(ELEC)=40.093 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=3.549 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1195.398 E(kin)=7200.777 temperature=501.085 | | Etotal =-8396.175 grad(E)=35.482 E(BOND)=2300.771 E(ANGL)=2064.384 | | E(DIHE)=1565.599 E(IMPR)=225.983 E(VDW )=503.077 E(ELEC)=-15101.817 | | E(HARM)=0.000 E(CDIH)=18.674 E(NCS )=0.000 E(NOE )=27.153 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=522.996 E(kin)=53.869 temperature=3.749 | | Etotal =511.848 grad(E)=0.691 E(BOND)=83.811 E(ANGL)=58.464 | | E(DIHE)=90.341 E(IMPR)=16.556 E(VDW )=60.560 E(ELEC)=352.437 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=8.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1715.877 E(kin)=7254.826 temperature=504.846 | | Etotal =-8970.703 grad(E)=34.533 E(BOND)=2151.852 E(ANGL)=2034.507 | | E(DIHE)=1501.411 E(IMPR)=253.974 E(VDW )=417.209 E(ELEC)=-15372.383 | | E(HARM)=0.000 E(CDIH)=14.253 E(NCS )=0.000 E(NOE )=28.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1665.598 E(kin)=7190.355 temperature=500.360 | | Etotal =-8855.953 grad(E)=34.913 E(BOND)=2233.846 E(ANGL)=2052.873 | | E(DIHE)=1496.686 E(IMPR)=254.279 E(VDW )=445.103 E(ELEC)=-15377.753 | | E(HARM)=0.000 E(CDIH)=14.397 E(NCS )=0.000 E(NOE )=24.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.595 E(kin)=43.046 temperature=2.995 | | Etotal =52.454 grad(E)=0.255 E(BOND)=45.555 E(ANGL)=30.249 | | E(DIHE)=6.153 E(IMPR)=8.057 E(VDW )=24.360 E(ELEC)=33.597 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=3.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1224.786 E(kin)=7200.126 temperature=501.040 | | Etotal =-8424.912 grad(E)=35.447 E(BOND)=2296.588 E(ANGL)=2063.665 | | E(DIHE)=1561.292 E(IMPR)=227.752 E(VDW )=499.453 E(ELEC)=-15119.063 | | E(HARM)=0.000 E(CDIH)=18.407 E(NCS )=0.000 E(NOE )=26.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=519.068 E(kin)=53.316 temperature=3.710 | | Etotal =508.107 grad(E)=0.686 E(BOND)=83.531 E(ANGL)=57.178 | | E(DIHE)=89.062 E(IMPR)=17.548 E(VDW )=60.600 E(ELEC)=347.823 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=8.033 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1812.085 E(kin)=7253.973 temperature=504.787 | | Etotal =-9066.058 grad(E)=34.456 E(BOND)=2128.952 E(ANGL)=2080.049 | | E(DIHE)=1493.781 E(IMPR)=229.422 E(VDW )=420.237 E(ELEC)=-15461.384 | | E(HARM)=0.000 E(CDIH)=15.972 E(NCS )=0.000 E(NOE )=26.915 | | 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)=-1782.342 E(kin)=7196.826 temperature=500.810 | | Etotal =-8979.167 grad(E)=34.811 E(BOND)=2219.543 E(ANGL)=2064.898 | | E(DIHE)=1482.129 E(IMPR)=243.432 E(VDW )=430.664 E(ELEC)=-15464.431 | | E(HARM)=0.000 E(CDIH)=18.408 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.078 E(kin)=38.268 temperature=2.663 | | Etotal =39.934 grad(E)=0.334 E(BOND)=36.712 E(ANGL)=31.943 | | E(DIHE)=10.457 E(IMPR)=5.939 E(VDW )=39.596 E(ELEC)=55.545 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=3.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1257.583 E(kin)=7199.932 temperature=501.026 | | Etotal =-8457.515 grad(E)=35.409 E(BOND)=2292.056 E(ANGL)=2063.737 | | E(DIHE)=1556.636 E(IMPR)=228.674 E(VDW )=495.407 E(ELEC)=-15139.378 | | E(HARM)=0.000 E(CDIH)=18.407 E(NCS )=0.000 E(NOE )=26.947 | | E(COUP)=0.000 E(CARB)=0.000 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)=520.403 E(kin)=52.556 temperature=3.657 | | Etotal =509.988 grad(E)=0.687 E(BOND)=83.515 E(ANGL)=56.010 | | E(DIHE)=88.424 E(IMPR)=17.479 E(VDW )=61.729 E(ELEC)=347.346 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=7.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1776.123 E(kin)=7195.717 temperature=500.733 | | Etotal =-8971.840 grad(E)=34.786 E(BOND)=2162.068 E(ANGL)=2059.742 | | E(DIHE)=1506.590 E(IMPR)=227.105 E(VDW )=350.617 E(ELEC)=-15323.371 | | E(HARM)=0.000 E(CDIH)=25.742 E(NCS )=0.000 E(NOE )=19.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1789.978 E(kin)=7180.370 temperature=499.665 | | Etotal =-8970.348 grad(E)=34.809 E(BOND)=2219.087 E(ANGL)=2073.346 | | E(DIHE)=1488.907 E(IMPR)=239.524 E(VDW )=397.584 E(ELEC)=-15428.914 | | E(HARM)=0.000 E(CDIH)=17.275 E(NCS )=0.000 E(NOE )=22.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.858 E(kin)=38.472 temperature=2.677 | | Etotal =42.903 grad(E)=0.274 E(BOND)=43.094 E(ANGL)=31.291 | | E(DIHE)=10.820 E(IMPR)=7.351 E(VDW )=28.205 E(ELEC)=47.652 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=5.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1287.161 E(kin)=7198.845 temperature=500.950 | | Etotal =-8486.006 grad(E)=35.376 E(BOND)=2288.002 E(ANGL)=2064.271 | | E(DIHE)=1552.873 E(IMPR)=229.277 E(VDW )=489.972 E(ELEC)=-15155.464 | | E(HARM)=0.000 E(CDIH)=18.344 E(NCS )=0.000 E(NOE )=26.719 | | E(COUP)=0.000 E(CARB)=0.000 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)=520.267 E(kin)=52.067 temperature=3.623 | | Etotal =509.451 grad(E)=0.685 E(BOND)=83.486 E(ANGL)=54.973 | | E(DIHE)=87.359 E(IMPR)=17.255 E(VDW )=64.382 E(ELEC)=344.197 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=7.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1744.123 E(kin)=7180.888 temperature=499.701 | | Etotal =-8925.010 grad(E)=34.979 E(BOND)=2204.509 E(ANGL)=2017.287 | | E(DIHE)=1503.694 E(IMPR)=248.820 E(VDW )=392.961 E(ELEC)=-15331.081 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=22.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1824.413 E(kin)=7181.321 temperature=499.731 | | Etotal =-9005.734 grad(E)=34.800 E(BOND)=2211.945 E(ANGL)=2015.231 | | E(DIHE)=1497.447 E(IMPR)=233.377 E(VDW )=359.939 E(ELEC)=-15365.927 | | E(HARM)=0.000 E(CDIH)=17.730 E(NCS )=0.000 E(NOE )=24.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.613 E(kin)=49.846 temperature=3.469 | | Etotal =71.614 grad(E)=0.192 E(BOND)=34.104 E(ANGL)=40.266 | | E(DIHE)=11.600 E(IMPR)=11.373 E(VDW )=31.953 E(ELEC)=19.539 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=4.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1315.437 E(kin)=7197.923 temperature=500.886 | | Etotal =-8513.360 grad(E)=35.346 E(BOND)=2283.999 E(ANGL)=2061.690 | | E(DIHE)=1549.956 E(IMPR)=229.493 E(VDW )=483.128 E(ELEC)=-15166.541 | | E(HARM)=0.000 E(CDIH)=18.312 E(NCS )=0.000 E(NOE )=26.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=520.547 E(kin)=52.100 temperature=3.626 | | Etotal =509.528 grad(E)=0.680 E(BOND)=83.383 E(ANGL)=55.392 | | E(DIHE)=85.967 E(IMPR)=17.021 E(VDW )=69.453 E(ELEC)=338.326 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=7.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1823.083 E(kin)=7186.159 temperature=500.068 | | Etotal =-9009.241 grad(E)=34.956 E(BOND)=2212.847 E(ANGL)=2001.500 | | E(DIHE)=1500.554 E(IMPR)=213.707 E(VDW )=425.714 E(ELEC)=-15401.610 | | E(HARM)=0.000 E(CDIH)=14.227 E(NCS )=0.000 E(NOE )=23.820 | | 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)=-1829.036 E(kin)=7195.173 temperature=500.695 | | Etotal =-9024.209 grad(E)=34.841 E(BOND)=2219.785 E(ANGL)=2000.250 | | E(DIHE)=1504.970 E(IMPR)=228.844 E(VDW )=385.689 E(ELEC)=-15406.806 | | E(HARM)=0.000 E(CDIH)=19.221 E(NCS )=0.000 E(NOE )=23.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.504 E(kin)=44.839 temperature=3.120 | | Etotal =50.836 grad(E)=0.196 E(BOND)=37.180 E(ANGL)=40.476 | | E(DIHE)=13.160 E(IMPR)=9.927 E(VDW )=28.920 E(ELEC)=37.590 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=4.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1341.117 E(kin)=7197.785 temperature=500.877 | | Etotal =-8538.902 grad(E)=35.320 E(BOND)=2280.788 E(ANGL)=2058.618 | | E(DIHE)=1547.706 E(IMPR)=229.460 E(VDW )=478.256 E(ELEC)=-15178.554 | | E(HARM)=0.000 E(CDIH)=18.357 E(NCS )=0.000 E(NOE )=26.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=519.659 E(kin)=51.765 temperature=3.602 | | Etotal =509.080 grad(E)=0.674 E(BOND)=82.886 E(ANGL)=56.357 | | E(DIHE)=84.413 E(IMPR)=16.738 E(VDW )=71.242 E(ELEC)=333.997 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=7.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1959.924 E(kin)=7248.402 temperature=504.399 | | Etotal =-9208.327 grad(E)=34.555 E(BOND)=2187.975 E(ANGL)=1987.120 | | E(DIHE)=1474.990 E(IMPR)=228.983 E(VDW )=343.948 E(ELEC)=-15472.335 | | E(HARM)=0.000 E(CDIH)=11.175 E(NCS )=0.000 E(NOE )=29.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1949.153 E(kin)=7203.497 temperature=501.274 | | Etotal =-9152.650 grad(E)=34.785 E(BOND)=2211.456 E(ANGL)=1994.775 | | E(DIHE)=1490.977 E(IMPR)=229.166 E(VDW )=402.634 E(ELEC)=-15525.855 | | E(HARM)=0.000 E(CDIH)=19.872 E(NCS )=0.000 E(NOE )=24.325 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.263 E(kin)=53.431 temperature=3.718 | | Etotal =59.902 grad(E)=0.251 E(BOND)=40.039 E(ANGL)=22.404 | | E(DIHE)=7.490 E(IMPR)=10.192 E(VDW )=20.807 E(ELEC)=47.570 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=3.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1370.071 E(kin)=7198.057 temperature=500.896 | | Etotal =-8568.128 grad(E)=35.295 E(BOND)=2277.487 E(ANGL)=2055.578 | | E(DIHE)=1545.005 E(IMPR)=229.446 E(VDW )=474.655 E(ELEC)=-15195.092 | | E(HARM)=0.000 E(CDIH)=18.429 E(NCS )=0.000 E(NOE )=26.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=523.549 E(kin)=51.859 temperature=3.609 | | Etotal =513.883 grad(E)=0.670 E(BOND)=82.688 E(ANGL)=56.865 | | E(DIHE)=83.276 E(IMPR)=16.485 E(VDW )=71.510 E(ELEC)=334.395 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=7.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1909.259 E(kin)=7072.269 temperature=492.142 | | Etotal =-8981.528 grad(E)=35.183 E(BOND)=2232.780 E(ANGL)=2116.110 | | E(DIHE)=1479.075 E(IMPR)=233.594 E(VDW )=347.474 E(ELEC)=-15446.867 | | E(HARM)=0.000 E(CDIH)=23.190 E(NCS )=0.000 E(NOE )=33.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1961.620 E(kin)=7175.111 temperature=499.299 | | Etotal =-9136.731 grad(E)=34.720 E(BOND)=2192.029 E(ANGL)=2026.577 | | E(DIHE)=1475.322 E(IMPR)=224.376 E(VDW )=351.091 E(ELEC)=-15450.430 | | E(HARM)=0.000 E(CDIH)=19.382 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)=26.108 E(kin)=40.106 temperature=2.791 | | Etotal =52.457 grad(E)=0.326 E(BOND)=32.327 E(ANGL)=35.621 | | E(DIHE)=7.850 E(IMPR)=11.620 E(VDW )=27.098 E(ELEC)=20.438 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=4.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1396.960 E(kin)=7197.014 temperature=500.823 | | Etotal =-8593.974 grad(E)=35.269 E(BOND)=2273.602 E(ANGL)=2054.260 | | E(DIHE)=1541.838 E(IMPR)=229.216 E(VDW )=469.039 E(ELEC)=-15206.698 | | E(HARM)=0.000 E(CDIH)=18.473 E(NCS )=0.000 E(NOE )=26.298 | | 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 1100 steps ----------------------- | E(kin)+E(total)=526.173 E(kin)=51.605 temperature=3.591 | | Etotal =515.970 grad(E)=0.669 E(BOND)=83.011 E(ANGL)=56.398 | | E(DIHE)=82.663 E(IMPR)=16.330 E(VDW )=74.680 E(ELEC)=331.036 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=7.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1876.036 E(kin)=7190.413 temperature=500.364 | | Etotal =-9066.449 grad(E)=34.452 E(BOND)=2195.035 E(ANGL)=1986.969 | | E(DIHE)=1464.336 E(IMPR)=216.926 E(VDW )=284.101 E(ELEC)=-15248.938 | | E(HARM)=0.000 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=25.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1901.197 E(kin)=7182.405 temperature=499.806 | | Etotal =-9083.602 grad(E)=34.839 E(BOND)=2208.841 E(ANGL)=2029.578 | | E(DIHE)=1476.991 E(IMPR)=215.753 E(VDW )=343.495 E(ELEC)=-15400.164 | | E(HARM)=0.000 E(CDIH)=17.441 E(NCS )=0.000 E(NOE )=24.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.195 E(kin)=44.627 temperature=3.105 | | Etotal =49.285 grad(E)=0.383 E(BOND)=34.232 E(ANGL)=39.726 | | E(DIHE)=7.195 E(IMPR)=7.049 E(VDW )=37.261 E(ELEC)=82.871 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1418.883 E(kin)=7196.379 temperature=500.779 | | Etotal =-8615.262 grad(E)=35.250 E(BOND)=2270.787 E(ANGL)=2053.187 | | E(DIHE)=1539.018 E(IMPR)=228.630 E(VDW )=463.580 E(ELEC)=-15215.110 | | E(HARM)=0.000 E(CDIH)=18.428 E(NCS )=0.000 E(NOE )=26.218 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=524.793 E(kin)=51.408 temperature=3.577 | | Etotal =514.515 grad(E)=0.665 E(BOND)=82.563 E(ANGL)=56.004 | | E(DIHE)=81.934 E(IMPR)=16.272 E(VDW )=77.784 E(ELEC)=326.612 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=7.192 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1741.696 E(kin)=7242.886 temperature=504.015 | | Etotal =-8984.582 grad(E)=34.493 E(BOND)=2218.698 E(ANGL)=1951.297 | | E(DIHE)=1470.207 E(IMPR)=223.726 E(VDW )=287.398 E(ELEC)=-15175.072 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=27.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1767.597 E(kin)=7169.723 temperature=498.924 | | Etotal =-8937.320 grad(E)=35.011 E(BOND)=2222.192 E(ANGL)=2001.630 | | E(DIHE)=1477.470 E(IMPR)=219.542 E(VDW )=261.929 E(ELEC)=-15169.512 | | E(HARM)=0.000 E(CDIH)=14.732 E(NCS )=0.000 E(NOE )=34.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.497 E(kin)=44.736 temperature=3.113 | | Etotal =58.627 grad(E)=0.410 E(BOND)=35.951 E(ANGL)=35.702 | | E(DIHE)=7.221 E(IMPR)=5.734 E(VDW )=21.066 E(ELEC)=48.123 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1433.413 E(kin)=7195.268 temperature=500.702 | | Etotal =-8628.681 grad(E)=35.240 E(BOND)=2268.762 E(ANGL)=2051.038 | | E(DIHE)=1536.454 E(IMPR)=228.252 E(VDW )=455.178 E(ELEC)=-15213.210 | | E(HARM)=0.000 E(CDIH)=18.274 E(NCS )=0.000 E(NOE )=26.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=518.550 E(kin)=51.424 temperature=3.578 | | Etotal =507.918 grad(E)=0.658 E(BOND)=81.736 E(ANGL)=56.258 | | E(DIHE)=81.159 E(IMPR)=16.075 E(VDW )=86.258 E(ELEC)=320.016 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=7.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1737.831 E(kin)=7218.099 temperature=502.290 | | Etotal =-8955.930 grad(E)=34.671 E(BOND)=2178.287 E(ANGL)=2017.696 | | E(DIHE)=1470.980 E(IMPR)=214.605 E(VDW )=273.817 E(ELEC)=-15150.331 | | E(HARM)=0.000 E(CDIH)=12.433 E(NCS )=0.000 E(NOE )=26.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1776.182 E(kin)=7184.848 temperature=499.976 | | Etotal =-8961.030 grad(E)=34.971 E(BOND)=2216.010 E(ANGL)=2014.728 | | E(DIHE)=1470.199 E(IMPR)=221.381 E(VDW )=247.560 E(ELEC)=-15162.308 | | E(HARM)=0.000 E(CDIH)=12.466 E(NCS )=0.000 E(NOE )=18.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.445 E(kin)=43.256 temperature=3.010 | | Etotal =45.939 grad(E)=0.267 E(BOND)=38.824 E(ANGL)=40.457 | | E(DIHE)=13.136 E(IMPR)=5.922 E(VDW )=27.056 E(ELEC)=33.733 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=2.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1447.124 E(kin)=7194.851 temperature=500.673 | | Etotal =-8641.975 grad(E)=35.229 E(BOND)=2266.652 E(ANGL)=2049.586 | | E(DIHE)=1533.804 E(IMPR)=227.977 E(VDW )=446.874 E(ELEC)=-15211.174 | | E(HARM)=0.000 E(CDIH)=18.042 E(NCS )=0.000 E(NOE )=26.266 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=512.512 E(kin)=51.163 temperature=3.560 | | Etotal =501.983 grad(E)=0.649 E(BOND)=81.121 E(ANGL)=56.165 | | E(DIHE)=80.615 E(IMPR)=15.852 E(VDW )=93.954 E(ELEC)=313.782 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=7.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1818.570 E(kin)=7197.541 temperature=500.860 | | Etotal =-9016.111 grad(E)=35.089 E(BOND)=2225.651 E(ANGL)=2051.812 | | E(DIHE)=1467.312 E(IMPR)=223.002 E(VDW )=273.546 E(ELEC)=-15291.930 | | E(HARM)=0.000 E(CDIH)=12.676 E(NCS )=0.000 E(NOE )=21.820 | | 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)=-1785.699 E(kin)=7195.238 temperature=500.700 | | Etotal =-8980.938 grad(E)=35.008 E(BOND)=2223.277 E(ANGL)=2019.162 | | E(DIHE)=1468.496 E(IMPR)=215.441 E(VDW )=291.767 E(ELEC)=-15241.638 | | E(HARM)=0.000 E(CDIH)=14.970 E(NCS )=0.000 E(NOE )=27.587 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.659 E(kin)=39.333 temperature=2.737 | | Etotal =55.736 grad(E)=0.183 E(BOND)=34.157 E(ANGL)=33.388 | | E(DIHE)=6.272 E(IMPR)=7.822 E(VDW )=10.871 E(ELEC)=50.810 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=4.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1460.146 E(kin)=7194.866 temperature=500.674 | | Etotal =-8655.012 grad(E)=35.221 E(BOND)=2264.983 E(ANGL)=2048.416 | | E(DIHE)=1531.292 E(IMPR)=227.495 E(VDW )=440.908 E(ELEC)=-15212.346 | | E(HARM)=0.000 E(CDIH)=17.923 E(NCS )=0.000 E(NOE )=26.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=506.839 E(kin)=50.759 temperature=3.532 | | Etotal =496.653 grad(E)=0.639 E(BOND)=80.262 E(ANGL)=55.770 | | E(DIHE)=80.051 E(IMPR)=15.805 E(VDW )=96.862 E(ELEC)=307.905 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=7.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1833.726 E(kin)=7192.376 temperature=500.500 | | Etotal =-9026.102 grad(E)=35.230 E(BOND)=2242.545 E(ANGL)=1982.363 | | E(DIHE)=1470.789 E(IMPR)=217.605 E(VDW )=188.090 E(ELEC)=-15168.100 | | E(HARM)=0.000 E(CDIH)=22.521 E(NCS )=0.000 E(NOE )=18.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1841.455 E(kin)=7188.094 temperature=500.202 | | Etotal =-9029.549 grad(E)=34.969 E(BOND)=2213.407 E(ANGL)=2005.436 | | E(DIHE)=1476.039 E(IMPR)=219.127 E(VDW )=233.814 E(ELEC)=-15213.637 | | E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=23.038 | | 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)=21.092 E(kin)=43.750 temperature=3.044 | | Etotal =43.824 grad(E)=0.195 E(BOND)=33.429 E(ANGL)=42.360 | | E(DIHE)=6.947 E(IMPR)=5.158 E(VDW )=25.967 E(ELEC)=39.107 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=7.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1474.268 E(kin)=7194.615 temperature=500.656 | | Etotal =-8668.884 grad(E)=35.211 E(BOND)=2263.073 E(ANGL)=2046.824 | | E(DIHE)=1529.245 E(IMPR)=227.185 E(VDW )=433.238 E(ELEC)=-15212.393 | | E(HARM)=0.000 E(CDIH)=17.749 E(NCS )=0.000 E(NOE )=26.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=502.567 E(kin)=50.533 temperature=3.516 | | Etotal =492.547 grad(E)=0.630 E(BOND)=79.622 E(ANGL)=55.923 | | E(DIHE)=79.256 E(IMPR)=15.621 E(VDW )=102.904 E(ELEC)=302.243 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=7.298 | | 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 571565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1832.003 E(kin)=7174.904 temperature=499.285 | | Etotal =-9006.907 grad(E)=35.183 E(BOND)=2266.484 E(ANGL)=1943.567 | | E(DIHE)=1479.371 E(IMPR)=240.523 E(VDW )=127.848 E(ELEC)=-15103.560 | | E(HARM)=0.000 E(CDIH)=19.462 E(NCS )=0.000 E(NOE )=19.397 | | 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)=-1839.178 E(kin)=7184.777 temperature=499.972 | | Etotal =-9023.955 grad(E)=34.989 E(BOND)=2208.792 E(ANGL)=1995.686 | | E(DIHE)=1469.769 E(IMPR)=229.425 E(VDW )=166.480 E(ELEC)=-15131.290 | | E(HARM)=0.000 E(CDIH)=17.318 E(NCS )=0.000 E(NOE )=19.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.324 E(kin)=37.718 temperature=2.625 | | Etotal =40.874 grad(E)=0.334 E(BOND)=35.981 E(ANGL)=27.945 | | E(DIHE)=9.580 E(IMPR)=5.292 E(VDW )=37.042 E(ELEC)=39.239 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=2.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1487.301 E(kin)=7194.264 temperature=500.632 | | Etotal =-8681.565 grad(E)=35.204 E(BOND)=2261.135 E(ANGL)=2044.998 | | E(DIHE)=1527.121 E(IMPR)=227.265 E(VDW )=423.711 E(ELEC)=-15209.497 | | E(HARM)=0.000 E(CDIH)=17.734 E(NCS )=0.000 E(NOE )=25.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=498.142 E(kin)=50.165 temperature=3.491 | | Etotal =488.200 grad(E)=0.623 E(BOND)=79.126 E(ANGL)=55.979 | | E(DIHE)=78.627 E(IMPR)=15.378 E(VDW )=112.742 E(ELEC)=297.271 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=7.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1837.365 E(kin)=7144.826 temperature=497.191 | | Etotal =-8982.191 grad(E)=35.269 E(BOND)=2235.507 E(ANGL)=1974.948 | | E(DIHE)=1458.276 E(IMPR)=215.894 E(VDW )=249.748 E(ELEC)=-15157.131 | | E(HARM)=0.000 E(CDIH)=19.830 E(NCS )=0.000 E(NOE )=20.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1850.275 E(kin)=7185.837 temperature=500.045 | | Etotal =-9036.113 grad(E)=34.887 E(BOND)=2207.722 E(ANGL)=1986.680 | | E(DIHE)=1481.610 E(IMPR)=233.935 E(VDW )=254.562 E(ELEC)=-15240.608 | | E(HARM)=0.000 E(CDIH)=16.262 E(NCS )=0.000 E(NOE )=23.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.214 E(kin)=42.725 temperature=2.973 | | Etotal =49.962 grad(E)=0.329 E(BOND)=35.147 E(ANGL)=36.529 | | E(DIHE)=12.926 E(IMPR)=9.664 E(VDW )=43.851 E(ELEC)=57.239 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=3.969 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1499.817 E(kin)=7193.974 temperature=500.612 | | Etotal =-8693.791 grad(E)=35.193 E(BOND)=2259.293 E(ANGL)=2042.987 | | E(DIHE)=1525.552 E(IMPR)=227.495 E(VDW )=417.878 E(ELEC)=-15210.570 | | E(HARM)=0.000 E(CDIH)=17.683 E(NCS )=0.000 E(NOE )=25.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=493.967 E(kin)=49.951 temperature=3.476 | | Etotal =484.141 grad(E)=0.618 E(BOND)=78.630 E(ANGL)=56.435 | | E(DIHE)=77.742 E(IMPR)=15.265 E(VDW )=115.288 E(ELEC)=292.349 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=7.198 | | 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 573410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1782.230 E(kin)=7190.661 temperature=500.381 | | Etotal =-8972.891 grad(E)=34.788 E(BOND)=2224.665 E(ANGL)=2017.094 | | E(DIHE)=1456.859 E(IMPR)=226.672 E(VDW )=235.463 E(ELEC)=-15183.815 | | E(HARM)=0.000 E(CDIH)=15.836 E(NCS )=0.000 E(NOE )=34.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1853.599 E(kin)=7177.725 temperature=499.481 | | Etotal =-9031.324 grad(E)=34.851 E(BOND)=2213.150 E(ANGL)=2007.239 | | E(DIHE)=1459.824 E(IMPR)=215.164 E(VDW )=224.049 E(ELEC)=-15188.790 | | E(HARM)=0.000 E(CDIH)=13.714 E(NCS )=0.000 E(NOE )=24.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.112 E(kin)=44.412 temperature=3.091 | | Etotal =54.563 grad(E)=0.286 E(BOND)=31.256 E(ANGL)=38.522 | | E(DIHE)=15.139 E(IMPR)=10.651 E(VDW )=27.497 E(ELEC)=57.076 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=7.169 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1511.610 E(kin)=7193.432 temperature=500.574 | | Etotal =-8705.042 grad(E)=35.181 E(BOND)=2257.755 E(ANGL)=2041.795 | | E(DIHE)=1523.361 E(IMPR)=227.084 E(VDW )=411.417 E(ELEC)=-15209.844 | | E(HARM)=0.000 E(CDIH)=17.551 E(NCS )=0.000 E(NOE )=25.839 | | 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 1500 steps ----------------------- | E(kin)+E(total)=489.820 E(kin)=49.861 temperature=3.470 | | Etotal =479.947 grad(E)=0.613 E(BOND)=77.960 E(ANGL)=56.297 | | E(DIHE)=77.390 E(IMPR)=15.295 E(VDW )=118.676 E(ELEC)=287.651 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=7.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1774.579 E(kin)=7267.924 temperature=505.758 | | Etotal =-9042.503 grad(E)=34.250 E(BOND)=2161.821 E(ANGL)=1961.419 | | E(DIHE)=1460.696 E(IMPR)=232.560 E(VDW )=125.967 E(ELEC)=-15044.393 | | E(HARM)=0.000 E(CDIH)=28.160 E(NCS )=0.000 E(NOE )=31.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1762.138 E(kin)=7185.340 temperature=500.011 | | Etotal =-8947.478 grad(E)=34.890 E(BOND)=2220.433 E(ANGL)=2034.993 | | E(DIHE)=1457.076 E(IMPR)=231.320 E(VDW )=186.543 E(ELEC)=-15126.249 | | E(HARM)=0.000 E(CDIH)=16.584 E(NCS )=0.000 E(NOE )=31.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.137 E(kin)=51.372 temperature=3.575 | | Etotal =58.631 grad(E)=0.427 E(BOND)=29.994 E(ANGL)=35.761 | | E(DIHE)=9.128 E(IMPR)=5.264 E(VDW )=55.657 E(ELEC)=57.911 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=6.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1519.691 E(kin)=7193.171 temperature=500.556 | | Etotal =-8712.862 grad(E)=35.172 E(BOND)=2256.551 E(ANGL)=2041.576 | | E(DIHE)=1521.223 E(IMPR)=227.220 E(VDW )=404.163 E(ELEC)=-15207.147 | | E(HARM)=0.000 E(CDIH)=17.520 E(NCS )=0.000 E(NOE )=26.032 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=483.912 E(kin)=49.931 temperature=3.475 | | Etotal =474.199 grad(E)=0.610 E(BOND)=77.163 E(ANGL)=55.766 | | E(DIHE)=77.044 E(IMPR)=15.095 E(VDW )=123.727 E(ELEC)=283.549 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=7.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1830.204 E(kin)=7246.032 temperature=504.234 | | Etotal =-9076.235 grad(E)=34.117 E(BOND)=2183.877 E(ANGL)=1888.207 | | E(DIHE)=1492.530 E(IMPR)=225.152 E(VDW )=253.883 E(ELEC)=-15152.932 | | E(HARM)=0.000 E(CDIH)=15.811 E(NCS )=0.000 E(NOE )=17.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1831.472 E(kin)=7191.459 temperature=500.437 | | Etotal =-9022.931 grad(E)=34.835 E(BOND)=2215.892 E(ANGL)=1991.020 | | E(DIHE)=1475.897 E(IMPR)=224.265 E(VDW )=207.182 E(ELEC)=-15174.665 | | E(HARM)=0.000 E(CDIH)=16.908 E(NCS )=0.000 E(NOE )=20.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.797 E(kin)=49.839 temperature=3.468 | | Etotal =56.211 grad(E)=0.487 E(BOND)=32.156 E(ANGL)=43.851 | | E(DIHE)=7.049 E(IMPR)=4.405 E(VDW )=42.669 E(ELEC)=41.288 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=6.714 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1529.435 E(kin)=7193.117 temperature=500.552 | | Etotal =-8722.552 grad(E)=35.161 E(BOND)=2255.280 E(ANGL)=2039.996 | | E(DIHE)=1519.806 E(IMPR)=227.128 E(VDW )=398.007 E(ELEC)=-15206.132 | | E(HARM)=0.000 E(CDIH)=17.501 E(NCS )=0.000 E(NOE )=25.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=479.397 E(kin)=49.929 temperature=3.474 | | Etotal =469.943 grad(E)=0.609 E(BOND)=76.488 E(ANGL)=56.126 | | E(DIHE)=76.250 E(IMPR)=14.886 E(VDW )=126.734 E(ELEC)=279.236 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=7.305 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1901.017 E(kin)=7212.806 temperature=501.922 | | Etotal =-9113.823 grad(E)=34.365 E(BOND)=2213.539 E(ANGL)=1939.209 | | E(DIHE)=1476.350 E(IMPR)=229.423 E(VDW )=286.695 E(ELEC)=-15290.153 | | E(HARM)=0.000 E(CDIH)=13.007 E(NCS )=0.000 E(NOE )=18.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1841.026 E(kin)=7194.314 temperature=500.635 | | Etotal =-9035.341 grad(E)=34.826 E(BOND)=2222.347 E(ANGL)=1966.628 | | E(DIHE)=1479.810 E(IMPR)=226.151 E(VDW )=286.377 E(ELEC)=-15253.826 | | E(HARM)=0.000 E(CDIH)=15.006 E(NCS )=0.000 E(NOE )=22.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.893 E(kin)=64.763 temperature=4.507 | | Etotal =74.057 grad(E)=0.496 E(BOND)=37.460 E(ANGL)=47.915 | | E(DIHE)=8.150 E(IMPR)=5.145 E(VDW )=43.199 E(ELEC)=52.143 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=4.354 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1538.877 E(kin)=7193.154 temperature=500.554 | | Etotal =-8732.030 grad(E)=35.151 E(BOND)=2254.282 E(ANGL)=2037.773 | | E(DIHE)=1518.594 E(IMPR)=227.099 E(VDW )=394.625 E(ELEC)=-15207.577 | | E(HARM)=0.000 E(CDIH)=17.425 E(NCS )=0.000 E(NOE )=25.750 | | 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 1650 steps ----------------------- | E(kin)+E(total)=475.127 E(kin)=50.443 temperature=3.510 | | Etotal =466.042 grad(E)=0.609 E(BOND)=75.813 E(ANGL)=57.292 | | E(DIHE)=75.412 E(IMPR)=14.687 E(VDW )=126.481 E(ELEC)=275.244 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=7.261 | | 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 575491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1891.793 E(kin)=7208.999 temperature=501.657 | | Etotal =-9100.792 grad(E)=34.404 E(BOND)=2183.450 E(ANGL)=1934.989 | | E(DIHE)=1483.936 E(IMPR)=214.465 E(VDW )=225.108 E(ELEC)=-15181.478 | | E(HARM)=0.000 E(CDIH)=13.035 E(NCS )=0.000 E(NOE )=25.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1885.904 E(kin)=7183.860 temperature=499.908 | | Etotal =-9069.764 grad(E)=34.779 E(BOND)=2208.408 E(ANGL)=1989.282 | | E(DIHE)=1478.244 E(IMPR)=225.731 E(VDW )=211.099 E(ELEC)=-15219.532 | | E(HARM)=0.000 E(CDIH)=15.574 E(NCS )=0.000 E(NOE )=21.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.174 E(kin)=42.157 temperature=2.934 | | Etotal =44.998 grad(E)=0.408 E(BOND)=38.823 E(ANGL)=34.774 | | E(DIHE)=8.755 E(IMPR)=6.388 E(VDW )=34.619 E(ELEC)=43.776 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=5.308 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1549.083 E(kin)=7192.880 temperature=500.535 | | Etotal =-8741.964 grad(E)=35.140 E(BOND)=2252.933 E(ANGL)=2036.346 | | E(DIHE)=1517.407 E(IMPR)=227.058 E(VDW )=389.227 E(ELEC)=-15207.929 | | E(HARM)=0.000 E(CDIH)=17.371 E(NCS )=0.000 E(NOE )=25.623 | | 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 1700 steps ----------------------- | E(kin)+E(total)=471.750 E(kin)=50.244 temperature=3.496 | | Etotal =462.734 grad(E)=0.607 E(BOND)=75.385 E(ANGL)=57.346 | | E(DIHE)=74.622 E(IMPR)=14.513 E(VDW )=128.545 E(ELEC)=271.278 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=7.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1786.967 E(kin)=7276.629 temperature=506.363 | | Etotal =-9063.596 grad(E)=34.506 E(BOND)=2183.866 E(ANGL)=2043.766 | | E(DIHE)=1475.682 E(IMPR)=216.151 E(VDW )=272.446 E(ELEC)=-15293.462 | | E(HARM)=0.000 E(CDIH)=18.714 E(NCS )=0.000 E(NOE )=19.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1791.054 E(kin)=7174.286 temperature=499.242 | | Etotal =-8965.340 grad(E)=34.836 E(BOND)=2206.654 E(ANGL)=1988.918 | | E(DIHE)=1486.818 E(IMPR)=223.646 E(VDW )=243.366 E(ELEC)=-15158.201 | | E(HARM)=0.000 E(CDIH)=17.500 E(NCS )=0.000 E(NOE )=25.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.163 E(kin)=52.740 temperature=3.670 | | Etotal =68.657 grad(E)=0.374 E(BOND)=36.536 E(ANGL)=46.836 | | E(DIHE)=3.836 E(IMPR)=4.501 E(VDW )=29.398 E(ELEC)=53.834 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=3.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1555.997 E(kin)=7192.349 temperature=500.498 | | Etotal =-8748.346 grad(E)=35.132 E(BOND)=2251.611 E(ANGL)=2034.991 | | E(DIHE)=1516.533 E(IMPR)=226.961 E(VDW )=385.059 E(ELEC)=-15206.508 | | E(HARM)=0.000 E(CDIH)=17.374 E(NCS )=0.000 E(NOE )=25.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=466.809 E(kin)=50.412 temperature=3.508 | | Etotal =457.739 grad(E)=0.604 E(BOND)=74.954 E(ANGL)=57.617 | | E(DIHE)=73.727 E(IMPR)=14.336 E(VDW )=129.100 E(ELEC)=267.657 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=7.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1827.676 E(kin)=7143.466 temperature=497.097 | | Etotal =-8971.142 grad(E)=34.934 E(BOND)=2230.065 E(ANGL)=2066.699 | | E(DIHE)=1474.776 E(IMPR)=208.828 E(VDW )=176.627 E(ELEC)=-15163.132 | | E(HARM)=0.000 E(CDIH)=13.310 E(NCS )=0.000 E(NOE )=21.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1850.858 E(kin)=7188.383 temperature=500.222 | | Etotal =-9039.241 grad(E)=34.760 E(BOND)=2208.842 E(ANGL)=2013.925 | | E(DIHE)=1475.595 E(IMPR)=219.394 E(VDW )=281.914 E(ELEC)=-15277.404 | | E(HARM)=0.000 E(CDIH)=15.202 E(NCS )=0.000 E(NOE )=23.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.334 E(kin)=46.643 temperature=3.246 | | Etotal =48.810 grad(E)=0.394 E(BOND)=33.225 E(ANGL)=31.251 | | E(DIHE)=9.895 E(IMPR)=5.722 E(VDW )=55.902 E(ELEC)=84.246 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=4.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1564.187 E(kin)=7192.239 temperature=500.491 | | Etotal =-8756.426 grad(E)=35.121 E(BOND)=2250.423 E(ANGL)=2034.406 | | E(DIHE)=1515.396 E(IMPR)=226.751 E(VDW )=382.194 E(ELEC)=-15208.477 | | E(HARM)=0.000 E(CDIH)=17.314 E(NCS )=0.000 E(NOE )=25.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=462.838 E(kin)=50.315 temperature=3.501 | | Etotal =453.934 grad(E)=0.602 E(BOND)=74.446 E(ANGL)=57.154 | | E(DIHE)=73.025 E(IMPR)=14.222 E(VDW )=128.755 E(ELEC)=264.543 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=7.108 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1811.290 E(kin)=7146.267 temperature=497.292 | | Etotal =-8957.558 grad(E)=35.047 E(BOND)=2258.257 E(ANGL)=2053.570 | | E(DIHE)=1475.320 E(IMPR)=217.719 E(VDW )=99.067 E(ELEC)=-15105.582 | | E(HARM)=0.000 E(CDIH)=15.556 E(NCS )=0.000 E(NOE )=28.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1818.737 E(kin)=7183.436 temperature=499.878 | | Etotal =-9002.173 grad(E)=34.783 E(BOND)=2204.632 E(ANGL)=2018.538 | | E(DIHE)=1477.362 E(IMPR)=218.924 E(VDW )=170.834 E(ELEC)=-15129.271 | | E(HARM)=0.000 E(CDIH)=15.089 E(NCS )=0.000 E(NOE )=21.720 | | 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)=10.688 E(kin)=35.789 temperature=2.490 | | Etotal =38.041 grad(E)=0.300 E(BOND)=40.241 E(ANGL)=35.495 | | E(DIHE)=8.631 E(IMPR)=9.730 E(VDW )=28.070 E(ELEC)=46.942 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=3.251 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1571.067 E(kin)=7192.001 temperature=500.474 | | Etotal =-8763.068 grad(E)=35.112 E(BOND)=2249.185 E(ANGL)=2033.977 | | E(DIHE)=1514.368 E(IMPR)=226.539 E(VDW )=376.482 E(ELEC)=-15206.337 | | E(HARM)=0.000 E(CDIH)=17.254 E(NCS )=0.000 E(NOE )=25.463 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=458.406 E(kin)=49.999 temperature=3.479 | | Etotal =449.571 grad(E)=0.598 E(BOND)=74.103 E(ANGL)=56.736 | | E(DIHE)=72.309 E(IMPR)=14.176 E(VDW )=131.628 E(ELEC)=261.374 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=7.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1779.020 E(kin)=7146.417 temperature=497.302 | | Etotal =-8925.437 grad(E)=34.848 E(BOND)=2220.617 E(ANGL)=2070.688 | | E(DIHE)=1484.058 E(IMPR)=236.377 E(VDW )=195.520 E(ELEC)=-15153.942 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=10.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1826.047 E(kin)=7180.772 temperature=499.693 | | Etotal =-9006.819 grad(E)=34.793 E(BOND)=2209.589 E(ANGL)=1994.877 | | E(DIHE)=1481.567 E(IMPR)=216.562 E(VDW )=216.078 E(ELEC)=-15156.150 | | E(HARM)=0.000 E(CDIH)=12.621 E(NCS )=0.000 E(NOE )=18.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.078 E(kin)=38.132 temperature=2.654 | | Etotal =43.283 grad(E)=0.188 E(BOND)=43.003 E(ANGL)=41.145 | | E(DIHE)=11.914 E(IMPR)=8.089 E(VDW )=46.856 E(ELEC)=50.060 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=7.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1577.777 E(kin)=7191.705 temperature=500.454 | | Etotal =-8769.483 grad(E)=35.104 E(BOND)=2248.143 E(ANGL)=2032.948 | | E(DIHE)=1513.505 E(IMPR)=226.276 E(VDW )=372.261 E(ELEC)=-15205.016 | | E(HARM)=0.000 E(CDIH)=17.132 E(NCS )=0.000 E(NOE )=25.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=454.182 E(kin)=49.755 temperature=3.462 | | Etotal =445.384 grad(E)=0.593 E(BOND)=73.726 E(ANGL)=56.727 | | E(DIHE)=71.570 E(IMPR)=14.140 E(VDW )=132.616 E(ELEC)=258.165 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=7.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1804.972 E(kin)=7145.548 temperature=497.242 | | Etotal =-8950.520 grad(E)=35.107 E(BOND)=2221.042 E(ANGL)=2095.827 | | E(DIHE)=1503.295 E(IMPR)=226.234 E(VDW )=210.478 E(ELEC)=-15240.496 | | E(HARM)=0.000 E(CDIH)=16.312 E(NCS )=0.000 E(NOE )=16.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1759.575 E(kin)=7189.381 temperature=500.292 | | Etotal =-8948.956 grad(E)=34.954 E(BOND)=2217.827 E(ANGL)=2046.934 | | E(DIHE)=1497.278 E(IMPR)=226.089 E(VDW )=208.583 E(ELEC)=-15178.611 | | E(HARM)=0.000 E(CDIH)=13.166 E(NCS )=0.000 E(NOE )=19.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.408 E(kin)=42.586 temperature=2.963 | | Etotal =51.486 grad(E)=0.302 E(BOND)=29.428 E(ANGL)=30.979 | | E(DIHE)=9.594 E(IMPR)=3.505 E(VDW )=10.403 E(ELEC)=50.633 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=5.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1582.439 E(kin)=7191.646 temperature=500.450 | | Etotal =-8774.085 grad(E)=35.100 E(BOND)=2247.366 E(ANGL)=2033.307 | | E(DIHE)=1513.089 E(IMPR)=226.272 E(VDW )=368.064 E(ELEC)=-15204.339 | | E(HARM)=0.000 E(CDIH)=17.030 E(NCS )=0.000 E(NOE )=25.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=449.264 E(kin)=49.586 temperature=3.451 | | Etotal =440.629 grad(E)=0.588 E(BOND)=73.085 E(ANGL)=56.258 | | E(DIHE)=70.710 E(IMPR)=13.969 E(VDW )=133.447 E(ELEC)=254.997 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=7.202 | | 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 582074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1702.917 E(kin)=7154.163 temperature=497.841 | | Etotal =-8857.080 grad(E)=35.110 E(BOND)=2178.197 E(ANGL)=2071.342 | | E(DIHE)=1484.676 E(IMPR)=220.962 E(VDW )=230.509 E(ELEC)=-15076.633 | | E(HARM)=0.000 E(CDIH)=16.026 E(NCS )=0.000 E(NOE )=17.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1771.485 E(kin)=7173.234 temperature=499.168 | | Etotal =-8944.718 grad(E)=34.862 E(BOND)=2210.954 E(ANGL)=2000.751 | | E(DIHE)=1498.150 E(IMPR)=218.840 E(VDW )=212.186 E(ELEC)=-15123.302 | | E(HARM)=0.000 E(CDIH)=16.453 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.047 E(kin)=41.650 temperature=2.898 | | Etotal =52.470 grad(E)=0.243 E(BOND)=40.023 E(ANGL)=43.000 | | E(DIHE)=14.691 E(IMPR)=6.335 E(VDW )=24.710 E(ELEC)=55.594 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=8.263 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1587.165 E(kin)=7191.186 temperature=500.418 | | Etotal =-8778.350 grad(E)=35.094 E(BOND)=2246.455 E(ANGL)=2032.493 | | E(DIHE)=1512.716 E(IMPR)=226.086 E(VDW )=364.167 E(ELEC)=-15202.313 | | E(HARM)=0.000 E(CDIH)=17.016 E(NCS )=0.000 E(NOE )=25.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=444.619 E(kin)=49.486 temperature=3.444 | | Etotal =435.980 grad(E)=0.583 E(BOND)=72.665 E(ANGL)=56.195 | | E(DIHE)=69.898 E(IMPR)=13.878 E(VDW )=134.054 E(ELEC)=252.260 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=7.256 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4821 SELRPN: 0 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.00241 -0.01631 -0.00612 ang. mom. [amu A/ps] : -20549.26812 -52754.08260 -64854.45780 kin. ener. [Kcal/mol] : 0.08908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 12541 exclusions, 4287 interactions(1-4) and 8254 GB exclusions NBONDS: found 583268 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)=-410.202 E(kin)=7345.811 temperature=511.178 | | Etotal =-7756.013 grad(E)=34.678 E(BOND)=2138.513 E(ANGL)=2133.925 | | E(DIHE)=2474.459 E(IMPR)=309.347 E(VDW )=230.509 E(ELEC)=-15076.633 | | E(HARM)=0.000 E(CDIH)=16.026 E(NCS )=0.000 E(NOE )=17.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-797.018 E(kin)=7081.915 temperature=492.814 | | Etotal =-7878.933 grad(E)=35.503 E(BOND)=2263.463 E(ANGL)=2102.047 | | E(DIHE)=2324.966 E(IMPR)=262.168 E(VDW )=204.488 E(ELEC)=-15073.995 | | E(HARM)=0.000 E(CDIH)=15.011 E(NCS )=0.000 E(NOE )=22.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-665.449 E(kin)=7229.922 temperature=503.113 | | Etotal =-7895.371 grad(E)=35.269 E(BOND)=2266.748 E(ANGL)=2048.283 | | E(DIHE)=2368.859 E(IMPR)=276.504 E(VDW )=204.155 E(ELEC)=-15103.234 | | E(HARM)=0.000 E(CDIH)=17.055 E(NCS )=0.000 E(NOE )=26.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.513 E(kin)=74.064 temperature=5.154 | | Etotal =131.538 grad(E)=0.494 E(BOND)=64.792 E(ANGL)=66.562 | | E(DIHE)=34.820 E(IMPR)=19.266 E(VDW )=20.520 E(ELEC)=46.048 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=8.354 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-851.993 E(kin)=7183.046 temperature=499.851 | | Etotal =-8035.038 grad(E)=35.104 E(BOND)=2261.989 E(ANGL)=2030.556 | | E(DIHE)=2306.768 E(IMPR)=268.363 E(VDW )=232.056 E(ELEC)=-15163.745 | | E(HARM)=0.000 E(CDIH)=9.673 E(NCS )=0.000 E(NOE )=19.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-805.854 E(kin)=7194.316 temperature=500.635 | | Etotal =-8000.171 grad(E)=35.041 E(BOND)=2246.791 E(ANGL)=2058.046 | | E(DIHE)=2312.537 E(IMPR)=271.313 E(VDW )=195.051 E(ELEC)=-15120.069 | | E(HARM)=0.000 E(CDIH)=15.034 E(NCS )=0.000 E(NOE )=21.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.749 E(kin)=49.082 temperature=3.415 | | Etotal =66.750 grad(E)=0.418 E(BOND)=50.153 E(ANGL)=43.639 | | E(DIHE)=8.023 E(IMPR)=6.955 E(VDW )=28.608 E(ELEC)=48.714 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=4.001 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-735.652 E(kin)=7212.119 temperature=501.874 | | Etotal =-7947.771 grad(E)=35.155 E(BOND)=2256.769 E(ANGL)=2053.164 | | E(DIHE)=2340.698 E(IMPR)=273.909 E(VDW )=199.603 E(ELEC)=-15111.652 | | E(HARM)=0.000 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=23.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.856 E(kin)=65.300 temperature=4.544 | | Etotal =116.725 grad(E)=0.472 E(BOND)=58.790 E(ANGL)=56.491 | | E(DIHE)=37.834 E(IMPR)=14.714 E(VDW )=25.307 E(ELEC)=48.141 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=7.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-914.541 E(kin)=7087.058 temperature=493.172 | | Etotal =-8001.599 grad(E)=35.020 E(BOND)=2240.362 E(ANGL)=2097.677 | | E(DIHE)=2300.122 E(IMPR)=278.228 E(VDW )=233.187 E(ELEC)=-15192.741 | | E(HARM)=0.000 E(CDIH)=15.532 E(NCS )=0.000 E(NOE )=26.033 | | 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)=-890.417 E(kin)=7190.139 temperature=500.345 | | Etotal =-8080.556 grad(E)=34.864 E(BOND)=2235.179 E(ANGL)=2042.225 | | E(DIHE)=2310.432 E(IMPR)=259.812 E(VDW )=205.432 E(ELEC)=-15170.764 | | E(HARM)=0.000 E(CDIH)=14.511 E(NCS )=0.000 E(NOE )=22.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.410 E(kin)=43.504 temperature=3.027 | | Etotal =58.001 grad(E)=0.259 E(BOND)=32.044 E(ANGL)=37.054 | | E(DIHE)=6.540 E(IMPR)=11.518 E(VDW )=20.942 E(ELEC)=59.424 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=8.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-787.240 E(kin)=7204.793 temperature=501.364 | | Etotal =-7992.033 grad(E)=35.058 E(BOND)=2249.572 E(ANGL)=2049.518 | | E(DIHE)=2330.609 E(IMPR)=269.210 E(VDW )=201.546 E(ELEC)=-15131.356 | | E(HARM)=0.000 E(CDIH)=15.533 E(NCS )=0.000 E(NOE )=23.334 | | 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)=127.192 E(kin)=59.842 temperature=4.164 | | Etotal =118.839 grad(E)=0.435 E(BOND)=52.441 E(ANGL)=51.105 | | E(DIHE)=34.236 E(IMPR)=15.255 E(VDW )=24.098 E(ELEC)=59.149 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=7.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-909.649 E(kin)=7202.330 temperature=501.193 | | Etotal =-8111.979 grad(E)=34.663 E(BOND)=2216.756 E(ANGL)=2029.362 | | E(DIHE)=2287.453 E(IMPR)=250.755 E(VDW )=184.885 E(ELEC)=-15138.830 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=41.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-868.616 E(kin)=7187.456 temperature=500.158 | | Etotal =-8056.072 grad(E)=34.929 E(BOND)=2232.336 E(ANGL)=2051.078 | | E(DIHE)=2291.933 E(IMPR)=256.597 E(VDW )=188.838 E(ELEC)=-15121.220 | | E(HARM)=0.000 E(CDIH)=16.657 E(NCS )=0.000 E(NOE )=27.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.083 E(kin)=40.918 temperature=2.847 | | Etotal =45.803 grad(E)=0.208 E(BOND)=37.075 E(ANGL)=39.306 | | E(DIHE)=12.303 E(IMPR)=7.288 E(VDW )=23.158 E(ELEC)=41.553 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=4.954 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-807.584 E(kin)=7200.459 temperature=501.063 | | Etotal =-8008.043 grad(E)=35.026 E(BOND)=2245.263 E(ANGL)=2049.908 | | E(DIHE)=2320.940 E(IMPR)=266.057 E(VDW )=198.369 E(ELEC)=-15128.822 | | E(HARM)=0.000 E(CDIH)=15.814 E(NCS )=0.000 E(NOE )=24.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.275 E(kin)=56.220 temperature=3.912 | | Etotal =109.021 grad(E)=0.395 E(BOND)=49.617 E(ANGL)=48.431 | | E(DIHE)=34.604 E(IMPR)=14.753 E(VDW )=24.493 E(ELEC)=55.452 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=7.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.00162 0.04432 -0.04120 ang. mom. [amu A/ps] : 224642.24436 48153.16515-325991.28587 kin. ener. [Kcal/mol] : 1.05560 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-1137.476 E(kin)=6854.829 temperature=477.011 | | Etotal =-7992.305 grad(E)=34.177 E(BOND)=2174.643 E(ANGL)=2090.847 | | E(DIHE)=2287.453 E(IMPR)=351.058 E(VDW )=184.885 E(ELEC)=-15138.830 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=41.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1564.376 E(kin)=6838.162 temperature=475.851 | | Etotal =-8402.538 grad(E)=34.382 E(BOND)=2202.893 E(ANGL)=1882.984 | | E(DIHE)=2305.403 E(IMPR)=290.785 E(VDW )=159.781 E(ELEC)=-15282.382 | | E(HARM)=0.000 E(CDIH)=12.127 E(NCS )=0.000 E(NOE )=25.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1414.657 E(kin)=6879.208 temperature=478.708 | | Etotal =-8293.865 grad(E)=34.660 E(BOND)=2203.421 E(ANGL)=1943.436 | | E(DIHE)=2283.219 E(IMPR)=305.348 E(VDW )=166.244 E(ELEC)=-15234.548 | | E(HARM)=0.000 E(CDIH)=13.973 E(NCS )=0.000 E(NOE )=25.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.833 E(kin)=68.044 temperature=4.735 | | Etotal =133.231 grad(E)=0.461 E(BOND)=48.460 E(ANGL)=69.496 | | E(DIHE)=10.505 E(IMPR)=15.563 E(VDW )=11.014 E(ELEC)=50.378 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=6.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1542.015 E(kin)=6824.682 temperature=474.913 | | Etotal =-8366.698 grad(E)=34.872 E(BOND)=2170.972 E(ANGL)=1973.916 | | E(DIHE)=2310.860 E(IMPR)=279.892 E(VDW )=264.361 E(ELEC)=-15399.766 | | E(HARM)=0.000 E(CDIH)=14.596 E(NCS )=0.000 E(NOE )=18.471 | | 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)=-1552.224 E(kin)=6824.016 temperature=474.867 | | Etotal =-8376.240 grad(E)=34.554 E(BOND)=2198.868 E(ANGL)=1904.360 | | E(DIHE)=2312.819 E(IMPR)=280.815 E(VDW )=194.581 E(ELEC)=-15303.887 | | E(HARM)=0.000 E(CDIH)=14.979 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.813 E(kin)=50.236 temperature=3.496 | | Etotal =54.685 grad(E)=0.337 E(BOND)=42.166 E(ANGL)=43.037 | | E(DIHE)=5.611 E(IMPR)=8.402 E(VDW )=41.987 E(ELEC)=54.991 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=2.249 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1483.440 E(kin)=6851.612 temperature=476.787 | | Etotal =-8335.053 grad(E)=34.607 E(BOND)=2201.144 E(ANGL)=1923.898 | | E(DIHE)=2298.019 E(IMPR)=293.081 E(VDW )=180.413 E(ELEC)=-15269.217 | | E(HARM)=0.000 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=23.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.146 E(kin)=65.866 temperature=4.583 | | Etotal =109.849 grad(E)=0.408 E(BOND)=45.479 E(ANGL)=61.014 | | E(DIHE)=17.028 E(IMPR)=17.518 E(VDW )=33.806 E(ELEC)=63.111 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=4.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1710.531 E(kin)=6863.366 temperature=477.605 | | Etotal =-8573.897 grad(E)=34.349 E(BOND)=2090.972 E(ANGL)=1941.708 | | E(DIHE)=2302.926 E(IMPR)=291.045 E(VDW )=226.076 E(ELEC)=-15455.159 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=14.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1643.353 E(kin)=6848.183 temperature=476.549 | | Etotal =-8491.536 grad(E)=34.393 E(BOND)=2182.726 E(ANGL)=1903.585 | | E(DIHE)=2310.957 E(IMPR)=287.096 E(VDW )=251.829 E(ELEC)=-15458.479 | | E(HARM)=0.000 E(CDIH)=14.261 E(NCS )=0.000 E(NOE )=16.489 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.675 E(kin)=36.792 temperature=2.560 | | Etotal =53.295 grad(E)=0.274 E(BOND)=45.229 E(ANGL)=40.679 | | E(DIHE)=11.193 E(IMPR)=8.936 E(VDW )=28.128 E(ELEC)=39.901 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=4.045 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1536.745 E(kin)=6850.469 temperature=476.708 | | Etotal =-8387.214 grad(E)=34.536 E(BOND)=2195.005 E(ANGL)=1917.127 | | E(DIHE)=2302.332 E(IMPR)=291.086 E(VDW )=204.218 E(ELEC)=-15332.305 | | E(HARM)=0.000 E(CDIH)=14.404 E(NCS )=0.000 E(NOE )=20.918 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.979 E(kin)=57.845 temperature=4.025 | | Etotal =120.137 grad(E)=0.382 E(BOND)=46.219 E(ANGL)=55.902 | | E(DIHE)=16.501 E(IMPR)=15.465 E(VDW )=46.465 E(ELEC)=105.575 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=5.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1768.831 E(kin)=6802.465 temperature=473.367 | | Etotal =-8571.296 grad(E)=34.510 E(BOND)=2137.194 E(ANGL)=1929.841 | | E(DIHE)=2348.831 E(IMPR)=278.776 E(VDW )=322.593 E(ELEC)=-15619.159 | | E(HARM)=0.000 E(CDIH)=18.154 E(NCS )=0.000 E(NOE )=12.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1753.145 E(kin)=6831.411 temperature=475.382 | | Etotal =-8584.556 grad(E)=34.259 E(BOND)=2165.342 E(ANGL)=1900.699 | | E(DIHE)=2328.569 E(IMPR)=295.665 E(VDW )=234.638 E(ELEC)=-15544.300 | | E(HARM)=0.000 E(CDIH)=15.315 E(NCS )=0.000 E(NOE )=19.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.139 E(kin)=37.949 temperature=2.641 | | Etotal =39.597 grad(E)=0.206 E(BOND)=41.455 E(ANGL)=42.975 | | E(DIHE)=10.839 E(IMPR)=7.421 E(VDW )=41.898 E(ELEC)=71.619 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=3.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1590.845 E(kin)=6845.705 temperature=476.376 | | Etotal =-8436.549 grad(E)=34.467 E(BOND)=2187.589 E(ANGL)=1913.020 | | E(DIHE)=2308.891 E(IMPR)=292.231 E(VDW )=211.823 E(ELEC)=-15385.303 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=20.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.474 E(kin)=54.200 temperature=3.772 | | Etotal =136.083 grad(E)=0.367 E(BOND)=46.869 E(ANGL)=53.443 | | E(DIHE)=19.043 E(IMPR)=14.038 E(VDW )=47.240 E(ELEC)=134.419 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=5.267 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.00144 0.06354 -0.03615 ang. mom. [amu A/ps] : -13307.26633 16324.88975 86230.72323 kin. ener. [Kcal/mol] : 1.54014 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-1948.915 E(kin)=6488.444 temperature=451.515 | | Etotal =-8437.359 grad(E)=34.120 E(BOND)=2096.928 E(ANGL)=1992.534 | | E(DIHE)=2348.831 E(IMPR)=390.286 E(VDW )=322.593 E(ELEC)=-15619.159 | | E(HARM)=0.000 E(CDIH)=18.154 E(NCS )=0.000 E(NOE )=12.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2381.283 E(kin)=6564.787 temperature=456.828 | | Etotal =-8946.069 grad(E)=33.023 E(BOND)=2040.528 E(ANGL)=1751.315 | | E(DIHE)=2294.196 E(IMPR)=304.800 E(VDW )=294.073 E(ELEC)=-15665.589 | | E(HARM)=0.000 E(CDIH)=13.114 E(NCS )=0.000 E(NOE )=21.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2196.384 E(kin)=6520.848 temperature=453.770 | | Etotal =-8717.232 grad(E)=33.584 E(BOND)=2106.219 E(ANGL)=1864.508 | | E(DIHE)=2309.416 E(IMPR)=336.771 E(VDW )=283.758 E(ELEC)=-15648.277 | | E(HARM)=0.000 E(CDIH)=12.327 E(NCS )=0.000 E(NOE )=18.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.661 E(kin)=39.041 temperature=2.717 | | Etotal =128.402 grad(E)=0.248 E(BOND)=48.862 E(ANGL)=54.056 | | E(DIHE)=18.871 E(IMPR)=23.645 E(VDW )=19.544 E(ELEC)=45.779 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=4.291 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2417.634 E(kin)=6488.088 temperature=451.491 | | Etotal =-8905.723 grad(E)=32.951 E(BOND)=1963.600 E(ANGL)=1830.093 | | E(DIHE)=2314.217 E(IMPR)=312.276 E(VDW )=299.525 E(ELEC)=-15662.162 | | E(HARM)=0.000 E(CDIH)=16.761 E(NCS )=0.000 E(NOE )=19.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2430.235 E(kin)=6469.343 temperature=450.186 | | Etotal =-8899.577 grad(E)=33.252 E(BOND)=2070.277 E(ANGL)=1791.613 | | E(DIHE)=2306.761 E(IMPR)=309.626 E(VDW )=279.970 E(ELEC)=-15689.800 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=19.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.057 E(kin)=42.179 temperature=2.935 | | Etotal =41.156 grad(E)=0.270 E(BOND)=46.028 E(ANGL)=32.825 | | E(DIHE)=11.188 E(IMPR)=14.814 E(VDW )=12.382 E(ELEC)=34.458 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2313.309 E(kin)=6495.095 temperature=451.978 | | Etotal =-8808.405 grad(E)=33.418 E(BOND)=2088.248 E(ANGL)=1828.060 | | E(DIHE)=2308.089 E(IMPR)=323.198 E(VDW )=281.864 E(ELEC)=-15669.038 | | E(HARM)=0.000 E(CDIH)=12.293 E(NCS )=0.000 E(NOE )=18.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.665 E(kin)=48.113 temperature=3.348 | | Etotal =131.920 grad(E)=0.308 E(BOND)=50.754 E(ANGL)=57.690 | | E(DIHE)=15.569 E(IMPR)=23.948 E(VDW )=16.469 E(ELEC)=45.526 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=4.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2490.530 E(kin)=6466.494 temperature=449.988 | | Etotal =-8957.024 grad(E)=33.389 E(BOND)=2040.869 E(ANGL)=1795.149 | | E(DIHE)=2293.192 E(IMPR)=311.132 E(VDW )=340.442 E(ELEC)=-15780.578 | | E(HARM)=0.000 E(CDIH)=22.273 E(NCS )=0.000 E(NOE )=20.498 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2446.332 E(kin)=6476.600 temperature=450.691 | | Etotal =-8922.932 grad(E)=33.228 E(BOND)=2086.519 E(ANGL)=1798.634 | | E(DIHE)=2308.688 E(IMPR)=315.542 E(VDW )=328.090 E(ELEC)=-15793.817 | | E(HARM)=0.000 E(CDIH)=12.762 E(NCS )=0.000 E(NOE )=20.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.689 E(kin)=35.962 temperature=2.502 | | Etotal =44.414 grad(E)=0.206 E(BOND)=47.791 E(ANGL)=26.194 | | E(DIHE)=16.752 E(IMPR)=13.095 E(VDW )=14.853 E(ELEC)=39.704 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=2.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2357.650 E(kin)=6488.930 temperature=451.549 | | Etotal =-8846.580 grad(E)=33.355 E(BOND)=2087.672 E(ANGL)=1818.252 | | E(DIHE)=2308.288 E(IMPR)=320.646 E(VDW )=297.273 E(ELEC)=-15710.631 | | E(HARM)=0.000 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=19.471 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.596 E(kin)=45.280 temperature=3.151 | | Etotal =123.184 grad(E)=0.292 E(BOND)=49.793 E(ANGL)=51.380 | | E(DIHE)=15.976 E(IMPR)=21.272 E(VDW )=27.004 E(ELEC)=73.261 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=3.730 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2526.064 E(kin)=6485.620 temperature=451.319 | | Etotal =-9011.684 grad(E)=32.814 E(BOND)=2069.505 E(ANGL)=1799.360 | | E(DIHE)=2283.503 E(IMPR)=316.762 E(VDW )=340.440 E(ELEC)=-15860.536 | | E(HARM)=0.000 E(CDIH)=11.444 E(NCS )=0.000 E(NOE )=27.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.080 E(kin)=6470.717 temperature=450.282 | | Etotal =-8985.797 grad(E)=33.141 E(BOND)=2069.590 E(ANGL)=1815.095 | | E(DIHE)=2289.642 E(IMPR)=320.918 E(VDW )=332.654 E(ELEC)=-15847.302 | | E(HARM)=0.000 E(CDIH)=13.653 E(NCS )=0.000 E(NOE )=19.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.873 E(kin)=38.392 temperature=2.672 | | Etotal =40.644 grad(E)=0.253 E(BOND)=42.485 E(ANGL)=28.896 | | E(DIHE)=9.325 E(IMPR)=6.752 E(VDW )=23.412 E(ELEC)=39.346 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2397.008 E(kin)=6484.377 temperature=451.232 | | Etotal =-8881.384 grad(E)=33.301 E(BOND)=2083.151 E(ANGL)=1817.463 | | E(DIHE)=2303.627 E(IMPR)=320.714 E(VDW )=306.118 E(ELEC)=-15744.799 | | E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=19.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.109 E(kin)=44.367 temperature=3.087 | | Etotal =124.208 grad(E)=0.298 E(BOND)=48.703 E(ANGL)=46.803 | | E(DIHE)=16.683 E(IMPR)=18.730 E(VDW )=30.309 E(ELEC)=88.965 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=4.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : 0.09586 0.02485 -0.03869 ang. mom. [amu A/ps] :-151548.20219-248878.39805-118796.61821 kin. ener. [Kcal/mol] : 3.25569 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-2720.793 E(kin)=6144.749 temperature=427.598 | | Etotal =-8865.542 grad(E)=32.527 E(BOND)=2032.812 E(ANGL)=1855.491 | | E(DIHE)=2283.503 E(IMPR)=443.466 E(VDW )=340.440 E(ELEC)=-15860.536 | | E(HARM)=0.000 E(CDIH)=11.444 E(NCS )=0.000 E(NOE )=27.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3190.137 E(kin)=6176.261 temperature=429.791 | | Etotal =-9366.398 grad(E)=32.320 E(BOND)=1946.601 E(ANGL)=1711.986 | | E(DIHE)=2281.275 E(IMPR)=317.499 E(VDW )=378.202 E(ELEC)=-16039.660 | | E(HARM)=0.000 E(CDIH)=13.848 E(NCS )=0.000 E(NOE )=23.850 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2971.304 E(kin)=6166.484 temperature=429.111 | | Etotal =-9137.788 grad(E)=32.613 E(BOND)=2023.356 E(ANGL)=1762.606 | | E(DIHE)=2292.805 E(IMPR)=364.360 E(VDW )=334.633 E(ELEC)=-15948.543 | | E(HARM)=0.000 E(CDIH)=12.877 E(NCS )=0.000 E(NOE )=20.117 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.747 E(kin)=59.530 temperature=4.143 | | Etotal =169.535 grad(E)=0.506 E(BOND)=49.912 E(ANGL)=58.637 | | E(DIHE)=9.474 E(IMPR)=31.115 E(VDW )=27.715 E(ELEC)=78.727 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=3.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3212.028 E(kin)=6051.689 temperature=421.123 | | Etotal =-9263.717 grad(E)=32.619 E(BOND)=1975.845 E(ANGL)=1689.032 | | E(DIHE)=2316.987 E(IMPR)=306.812 E(VDW )=370.287 E(ELEC)=-15964.766 | | E(HARM)=0.000 E(CDIH)=14.798 E(NCS )=0.000 E(NOE )=27.289 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3252.872 E(kin)=6108.512 temperature=425.077 | | Etotal =-9361.383 grad(E)=32.251 E(BOND)=1989.430 E(ANGL)=1686.584 | | E(DIHE)=2306.012 E(IMPR)=311.258 E(VDW )=324.425 E(ELEC)=-16011.165 | | E(HARM)=0.000 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=19.334 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.501 E(kin)=48.767 temperature=3.394 | | Etotal =51.815 grad(E)=0.349 E(BOND)=51.541 E(ANGL)=24.417 | | E(DIHE)=15.460 E(IMPR)=9.726 E(VDW )=25.488 E(ELEC)=39.677 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=2.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3112.088 E(kin)=6137.498 temperature=427.094 | | Etotal =-9249.586 grad(E)=32.432 E(BOND)=2006.393 E(ANGL)=1724.595 | | E(DIHE)=2299.409 E(IMPR)=337.809 E(VDW )=329.529 E(ELEC)=-15979.854 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=19.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.387 E(kin)=61.654 temperature=4.290 | | Etotal =167.965 grad(E)=0.471 E(BOND)=53.494 E(ANGL)=58.840 | | E(DIHE)=14.421 E(IMPR)=35.161 E(VDW )=27.110 E(ELEC)=69.760 | | E(HARM)=0.000 E(CDIH)=2.763 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 | ------------------------------------------------------------------------------- NBONDS: found 584434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3272.650 E(kin)=6160.060 temperature=428.664 | | Etotal =-9432.710 grad(E)=32.170 E(BOND)=1939.050 E(ANGL)=1672.072 | | E(DIHE)=2290.442 E(IMPR)=318.256 E(VDW )=366.069 E(ELEC)=-16056.615 | | E(HARM)=0.000 E(CDIH)=14.187 E(NCS )=0.000 E(NOE )=23.830 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3189.158 E(kin)=6116.930 temperature=425.663 | | Etotal =-9306.087 grad(E)=32.389 E(BOND)=2006.545 E(ANGL)=1703.166 | | E(DIHE)=2291.593 E(IMPR)=315.675 E(VDW )=392.154 E(ELEC)=-16053.005 | | E(HARM)=0.000 E(CDIH)=14.417 E(NCS )=0.000 E(NOE )=23.367 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.089 E(kin)=36.574 temperature=2.545 | | Etotal =57.638 grad(E)=0.161 E(BOND)=36.339 E(ANGL)=30.534 | | E(DIHE)=8.680 E(IMPR)=8.145 E(VDW )=18.145 E(ELEC)=32.727 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=3.547 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3137.778 E(kin)=6130.642 temperature=426.617 | | Etotal =-9268.420 grad(E)=32.417 E(BOND)=2006.444 E(ANGL)=1717.452 | | E(DIHE)=2296.803 E(IMPR)=330.431 E(VDW )=350.404 E(ELEC)=-16004.238 | | E(HARM)=0.000 E(CDIH)=13.344 E(NCS )=0.000 E(NOE )=20.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.192 E(kin)=55.444 temperature=3.858 | | Etotal =143.614 grad(E)=0.396 E(BOND)=48.455 E(ANGL)=52.162 | | E(DIHE)=13.317 E(IMPR)=30.906 E(VDW )=38.357 E(ELEC)=69.213 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3346.024 E(kin)=6087.647 temperature=423.625 | | Etotal =-9433.670 grad(E)=32.116 E(BOND)=1934.057 E(ANGL)=1679.377 | | E(DIHE)=2310.407 E(IMPR)=322.547 E(VDW )=379.590 E(ELEC)=-16088.463 | | E(HARM)=0.000 E(CDIH)=13.705 E(NCS )=0.000 E(NOE )=15.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3317.034 E(kin)=6114.350 temperature=425.483 | | Etotal =-9431.384 grad(E)=32.181 E(BOND)=1985.443 E(ANGL)=1695.966 | | E(DIHE)=2305.539 E(IMPR)=313.543 E(VDW )=361.516 E(ELEC)=-16127.506 | | E(HARM)=0.000 E(CDIH)=13.862 E(NCS )=0.000 E(NOE )=20.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.740 E(kin)=39.628 temperature=2.758 | | Etotal =44.106 grad(E)=0.193 E(BOND)=32.172 E(ANGL)=25.086 | | E(DIHE)=14.198 E(IMPR)=5.294 E(VDW )=13.973 E(ELEC)=25.963 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=3.435 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3182.592 E(kin)=6126.569 temperature=426.333 | | Etotal =-9309.161 grad(E)=32.358 E(BOND)=2001.193 E(ANGL)=1712.080 | | E(DIHE)=2298.987 E(IMPR)=326.209 E(VDW )=353.182 E(ELEC)=-16035.055 | | E(HARM)=0.000 E(CDIH)=13.473 E(NCS )=0.000 E(NOE )=20.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.571 E(kin)=52.420 temperature=3.648 | | Etotal =144.688 grad(E)=0.371 E(BOND)=45.852 E(ANGL)=47.797 | | E(DIHE)=14.061 E(IMPR)=27.873 E(VDW )=34.284 E(ELEC)=81.305 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.04867 -0.01000 0.03396 ang. mom. [amu A/ps] :-151563.75721 41080.36633 -38235.60840 kin. ener. [Kcal/mol] : 1.04333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-3492.450 E(kin)=5796.643 temperature=403.375 | | Etotal =-9289.093 grad(E)=31.884 E(BOND)=1899.944 E(ANGL)=1729.050 | | E(DIHE)=2310.407 E(IMPR)=451.566 E(VDW )=379.590 E(ELEC)=-16088.463 | | E(HARM)=0.000 E(CDIH)=13.705 E(NCS )=0.000 E(NOE )=15.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3904.402 E(kin)=5702.695 temperature=396.837 | | Etotal =-9607.097 grad(E)=31.440 E(BOND)=1979.969 E(ANGL)=1627.832 | | E(DIHE)=2288.536 E(IMPR)=318.561 E(VDW )=411.808 E(ELEC)=-16276.491 | | E(HARM)=0.000 E(CDIH)=15.239 E(NCS )=0.000 E(NOE )=27.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3776.456 E(kin)=5797.153 temperature=403.410 | | Etotal =-9573.609 grad(E)=31.206 E(BOND)=1912.665 E(ANGL)=1632.152 | | E(DIHE)=2313.841 E(IMPR)=362.531 E(VDW )=332.565 E(ELEC)=-16163.962 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=23.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.623 E(kin)=47.421 temperature=3.300 | | Etotal =92.287 grad(E)=0.328 E(BOND)=33.401 E(ANGL)=34.138 | | E(DIHE)=14.998 E(IMPR)=33.795 E(VDW )=33.164 E(ELEC)=49.498 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=3.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4067.681 E(kin)=5789.407 temperature=402.871 | | Etotal =-9857.087 grad(E)=30.945 E(BOND)=1858.602 E(ANGL)=1585.475 | | E(DIHE)=2297.276 E(IMPR)=314.930 E(VDW )=428.723 E(ELEC)=-16386.200 | | E(HARM)=0.000 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=32.974 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3999.713 E(kin)=5769.576 temperature=401.491 | | Etotal =-9769.288 grad(E)=30.887 E(BOND)=1899.229 E(ANGL)=1595.687 | | E(DIHE)=2290.512 E(IMPR)=313.196 E(VDW )=442.262 E(ELEC)=-16346.397 | | E(HARM)=0.000 E(CDIH)=14.231 E(NCS )=0.000 E(NOE )=21.992 | | 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)=45.345 E(kin)=28.798 temperature=2.004 | | Etotal =47.679 grad(E)=0.225 E(BOND)=30.127 E(ANGL)=25.654 | | E(DIHE)=6.971 E(IMPR)=13.246 E(VDW )=23.222 E(ELEC)=45.549 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=6.313 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3888.085 E(kin)=5783.364 temperature=402.451 | | Etotal =-9671.449 grad(E)=31.047 E(BOND)=1905.947 E(ANGL)=1613.920 | | E(DIHE)=2302.176 E(IMPR)=337.864 E(VDW )=387.414 E(ELEC)=-16255.179 | | E(HARM)=0.000 E(CDIH)=13.905 E(NCS )=0.000 E(NOE )=22.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.097 E(kin)=41.583 temperature=2.894 | | Etotal =122.342 grad(E)=0.323 E(BOND)=32.508 E(ANGL)=35.273 | | E(DIHE)=16.518 E(IMPR)=35.599 E(VDW )=61.870 E(ELEC)=102.874 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=5.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4162.235 E(kin)=5751.051 temperature=400.202 | | Etotal =-9913.286 grad(E)=30.641 E(BOND)=1879.345 E(ANGL)=1587.875 | | E(DIHE)=2302.101 E(IMPR)=325.538 E(VDW )=430.649 E(ELEC)=-16485.287 | | E(HARM)=0.000 E(CDIH)=20.675 E(NCS )=0.000 E(NOE )=25.817 | | 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)=-4140.404 E(kin)=5758.574 temperature=400.725 | | Etotal =-9898.978 grad(E)=30.761 E(BOND)=1879.482 E(ANGL)=1576.747 | | E(DIHE)=2293.161 E(IMPR)=323.598 E(VDW )=434.515 E(ELEC)=-16445.991 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=26.088 | | 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)=25.097 E(kin)=38.431 temperature=2.674 | | Etotal =37.723 grad(E)=0.244 E(BOND)=26.868 E(ANGL)=26.970 | | E(DIHE)=6.789 E(IMPR)=8.962 E(VDW )=28.755 E(ELEC)=45.533 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=4.591 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3972.191 E(kin)=5775.101 temperature=401.876 | | Etotal =-9747.292 grad(E)=30.951 E(BOND)=1897.126 E(ANGL)=1601.529 | | E(DIHE)=2299.171 E(IMPR)=333.108 E(VDW )=403.114 E(ELEC)=-16318.783 | | E(HARM)=0.000 E(CDIH)=13.743 E(NCS )=0.000 E(NOE )=23.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.930 E(kin)=42.210 temperature=2.937 | | Etotal =148.179 grad(E)=0.328 E(BOND)=33.178 E(ANGL)=37.135 | | E(DIHE)=14.674 E(IMPR)=30.280 E(VDW )=57.624 E(ELEC)=125.846 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=5.342 | | 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 591007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4245.091 E(kin)=5769.628 temperature=401.495 | | Etotal =-10014.718 grad(E)=30.603 E(BOND)=1897.790 E(ANGL)=1587.167 | | E(DIHE)=2279.921 E(IMPR)=327.348 E(VDW )=470.807 E(ELEC)=-16613.880 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=29.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4227.806 E(kin)=5759.068 temperature=400.760 | | Etotal =-9986.874 grad(E)=30.674 E(BOND)=1876.436 E(ANGL)=1586.754 | | E(DIHE)=2290.059 E(IMPR)=323.896 E(VDW )=407.905 E(ELEC)=-16508.652 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=23.120 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.004 E(kin)=35.418 temperature=2.465 | | Etotal =34.787 grad(E)=0.225 E(BOND)=31.433 E(ANGL)=23.669 | | E(DIHE)=10.607 E(IMPR)=11.067 E(VDW )=44.347 E(ELEC)=60.847 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=4.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4036.095 E(kin)=5771.093 temperature=401.597 | | Etotal =-9807.188 grad(E)=30.882 E(BOND)=1891.953 E(ANGL)=1597.835 | | E(DIHE)=2296.893 E(IMPR)=330.805 E(VDW )=404.312 E(ELEC)=-16366.250 | | E(HARM)=0.000 E(CDIH)=13.709 E(NCS )=0.000 E(NOE )=23.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.222 E(kin)=41.207 temperature=2.868 | | Etotal =165.930 grad(E)=0.328 E(BOND)=33.954 E(ANGL)=34.860 | | E(DIHE)=14.324 E(IMPR)=27.096 E(VDW )=54.648 E(ELEC)=139.868 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=5.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.03962 0.04275 0.02416 ang. mom. [amu A/ps] :-142295.71593 215822.07644 -29606.55152 kin. ener. [Kcal/mol] : 1.14675 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-4358.895 E(kin)=5509.873 temperature=383.419 | | Etotal =-9868.767 grad(E)=30.426 E(BOND)=1862.020 E(ANGL)=1637.949 | | E(DIHE)=2279.921 E(IMPR)=458.288 E(VDW )=470.807 E(ELEC)=-16613.880 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=29.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4878.540 E(kin)=5427.990 temperature=377.721 | | Etotal =-10306.531 grad(E)=29.308 E(BOND)=1795.251 E(ANGL)=1487.759 | | E(DIHE)=2293.473 E(IMPR)=334.256 E(VDW )=411.838 E(ELEC)=-16665.107 | | E(HARM)=0.000 E(CDIH)=14.556 E(NCS )=0.000 E(NOE )=21.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4674.333 E(kin)=5450.404 temperature=379.281 | | Etotal =-10124.737 grad(E)=30.192 E(BOND)=1814.298 E(ANGL)=1563.122 | | E(DIHE)=2284.993 E(IMPR)=356.840 E(VDW )=395.618 E(ELEC)=-16575.623 | | E(HARM)=0.000 E(CDIH)=14.695 E(NCS )=0.000 E(NOE )=21.320 | | 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)=147.317 E(kin)=45.550 temperature=3.170 | | Etotal =127.853 grad(E)=0.417 E(BOND)=39.650 E(ANGL)=51.881 | | E(DIHE)=7.747 E(IMPR)=33.528 E(VDW )=32.316 E(ELEC)=32.982 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=5.033 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4846.774 E(kin)=5386.046 temperature=374.802 | | Etotal =-10232.820 grad(E)=29.899 E(BOND)=1817.131 E(ANGL)=1508.587 | | E(DIHE)=2301.767 E(IMPR)=336.310 E(VDW )=443.273 E(ELEC)=-16671.054 | | E(HARM)=0.000 E(CDIH)=12.779 E(NCS )=0.000 E(NOE )=18.388 | | 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)=-4852.534 E(kin)=5385.000 temperature=374.729 | | Etotal =-10237.534 grad(E)=29.917 E(BOND)=1787.400 E(ANGL)=1521.610 | | E(DIHE)=2301.878 E(IMPR)=334.368 E(VDW )=426.304 E(ELEC)=-16642.929 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=20.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.033 E(kin)=43.060 temperature=2.996 | | Etotal =47.434 grad(E)=0.445 E(BOND)=28.901 E(ANGL)=34.988 | | E(DIHE)=7.842 E(IMPR)=12.072 E(VDW )=24.986 E(ELEC)=27.694 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=2.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4763.433 E(kin)=5417.702 temperature=377.005 | | Etotal =-10181.135 grad(E)=30.055 E(BOND)=1800.849 E(ANGL)=1542.366 | | E(DIHE)=2293.436 E(IMPR)=345.604 E(VDW )=410.961 E(ELEC)=-16609.276 | | E(HARM)=0.000 E(CDIH)=13.909 E(NCS )=0.000 E(NOE )=21.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.807 E(kin)=55.081 temperature=3.833 | | Etotal =111.709 grad(E)=0.452 E(BOND)=37.210 E(ANGL)=48.875 | | E(DIHE)=11.490 E(IMPR)=27.589 E(VDW )=32.707 E(ELEC)=45.386 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=4.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4919.412 E(kin)=5378.435 temperature=374.273 | | Etotal =-10297.848 grad(E)=30.232 E(BOND)=1776.859 E(ANGL)=1534.193 | | E(DIHE)=2292.033 E(IMPR)=313.585 E(VDW )=448.444 E(ELEC)=-16707.741 | | E(HARM)=0.000 E(CDIH)=18.949 E(NCS )=0.000 E(NOE )=25.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4896.903 E(kin)=5398.679 temperature=375.681 | | Etotal =-10295.582 grad(E)=29.888 E(BOND)=1790.572 E(ANGL)=1515.819 | | E(DIHE)=2307.806 E(IMPR)=334.227 E(VDW )=446.271 E(ELEC)=-16727.045 | | E(HARM)=0.000 E(CDIH)=14.919 E(NCS )=0.000 E(NOE )=21.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.057 E(kin)=36.178 temperature=2.518 | | Etotal =42.401 grad(E)=0.371 E(BOND)=26.958 E(ANGL)=30.909 | | E(DIHE)=12.244 E(IMPR)=12.188 E(VDW )=8.407 E(ELEC)=40.009 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4807.923 E(kin)=5411.361 temperature=376.564 | | Etotal =-10219.284 grad(E)=29.999 E(BOND)=1797.423 E(ANGL)=1533.517 | | E(DIHE)=2298.226 E(IMPR)=341.812 E(VDW )=422.731 E(ELEC)=-16648.532 | | E(HARM)=0.000 E(CDIH)=14.246 E(NCS )=0.000 E(NOE )=21.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.929 E(kin)=50.392 temperature=3.507 | | Etotal =108.763 grad(E)=0.434 E(BOND)=34.479 E(ANGL)=45.470 | | E(DIHE)=13.560 E(IMPR)=24.202 E(VDW )=31.840 E(ELEC)=70.633 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=3.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4982.625 E(kin)=5353.018 temperature=372.504 | | Etotal =-10335.643 grad(E)=30.111 E(BOND)=1795.382 E(ANGL)=1518.596 | | E(DIHE)=2305.103 E(IMPR)=336.520 E(VDW )=437.661 E(ELEC)=-16764.089 | | E(HARM)=0.000 E(CDIH)=12.728 E(NCS )=0.000 E(NOE )=22.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4945.670 E(kin)=5396.665 temperature=375.541 | | Etotal =-10342.335 grad(E)=29.829 E(BOND)=1792.839 E(ANGL)=1521.639 | | E(DIHE)=2296.933 E(IMPR)=322.927 E(VDW )=471.917 E(ELEC)=-16786.533 | | E(HARM)=0.000 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=25.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.736 E(kin)=35.657 temperature=2.481 | | Etotal =42.350 grad(E)=0.330 E(BOND)=30.401 E(ANGL)=31.240 | | E(DIHE)=6.956 E(IMPR)=8.206 E(VDW )=22.080 E(ELEC)=38.224 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4842.360 E(kin)=5407.687 temperature=376.308 | | Etotal =-10250.047 grad(E)=29.957 E(BOND)=1796.277 E(ANGL)=1530.548 | | E(DIHE)=2297.902 E(IMPR)=337.091 E(VDW )=435.028 E(ELEC)=-16683.032 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=22.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.816 E(kin)=47.569 temperature=3.310 | | Etotal =110.270 grad(E)=0.417 E(BOND)=33.564 E(ANGL)=42.674 | | E(DIHE)=12.261 E(IMPR)=22.869 E(VDW )=36.549 E(ELEC)=87.623 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : 0.03261 0.02962 -0.07257 ang. mom. [amu A/ps] : 167247.14129 116712.05697 -82336.01250 kin. ener. [Kcal/mol] : 2.07607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-5062.039 E(kin)=5124.203 temperature=356.581 | | Etotal =-10186.241 grad(E)=30.091 E(BOND)=1764.469 E(ANGL)=1564.302 | | E(DIHE)=2305.103 E(IMPR)=471.129 E(VDW )=437.661 E(ELEC)=-16764.089 | | E(HARM)=0.000 E(CDIH)=12.728 E(NCS )=0.000 E(NOE )=22.456 | | 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 595488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5637.696 E(kin)=5011.624 temperature=348.747 | | Etotal =-10649.320 grad(E)=29.435 E(BOND)=1780.102 E(ANGL)=1420.234 | | E(DIHE)=2317.556 E(IMPR)=318.473 E(VDW )=571.626 E(ELEC)=-17094.257 | | E(HARM)=0.000 E(CDIH)=13.553 E(NCS )=0.000 E(NOE )=23.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5448.111 E(kin)=5098.375 temperature=354.784 | | Etotal =-10546.486 grad(E)=29.408 E(BOND)=1760.251 E(ANGL)=1463.968 | | E(DIHE)=2305.442 E(IMPR)=350.049 E(VDW )=497.507 E(ELEC)=-16959.409 | | E(HARM)=0.000 E(CDIH)=13.143 E(NCS )=0.000 E(NOE )=22.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=189.056 E(kin)=60.322 temperature=4.198 | | Etotal =157.318 grad(E)=0.339 E(BOND)=45.289 E(ANGL)=34.768 | | E(DIHE)=6.473 E(IMPR)=39.655 E(VDW )=39.210 E(ELEC)=111.233 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=4.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5718.725 E(kin)=5023.666 temperature=349.585 | | Etotal =-10742.391 grad(E)=29.219 E(BOND)=1775.422 E(ANGL)=1427.033 | | E(DIHE)=2315.947 E(IMPR)=305.307 E(VDW )=521.895 E(ELEC)=-17117.136 | | E(HARM)=0.000 E(CDIH)=14.284 E(NCS )=0.000 E(NOE )=14.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5682.074 E(kin)=5039.468 temperature=350.685 | | Etotal =-10721.542 grad(E)=29.095 E(BOND)=1735.384 E(ANGL)=1400.279 | | E(DIHE)=2322.967 E(IMPR)=304.956 E(VDW )=513.459 E(ELEC)=-17033.494 | | E(HARM)=0.000 E(CDIH)=14.744 E(NCS )=0.000 E(NOE )=20.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.071 E(kin)=28.274 temperature=1.967 | | Etotal =32.205 grad(E)=0.176 E(BOND)=37.562 E(ANGL)=24.036 | | E(DIHE)=15.905 E(IMPR)=12.868 E(VDW )=33.786 E(ELEC)=43.525 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=3.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5565.093 E(kin)=5068.921 temperature=352.734 | | Etotal =-10634.014 grad(E)=29.251 E(BOND)=1747.817 E(ANGL)=1432.124 | | E(DIHE)=2314.205 E(IMPR)=327.503 E(VDW )=505.483 E(ELEC)=-16996.452 | | E(HARM)=0.000 E(CDIH)=13.943 E(NCS )=0.000 E(NOE )=21.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.205 E(kin)=55.557 temperature=3.866 | | Etotal =143.367 grad(E)=0.312 E(BOND)=43.423 E(ANGL)=43.674 | | E(DIHE)=14.974 E(IMPR)=37.113 E(VDW )=37.458 E(ELEC)=92.227 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=4.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5816.638 E(kin)=4979.096 temperature=346.483 | | Etotal =-10795.734 grad(E)=29.009 E(BOND)=1769.444 E(ANGL)=1410.313 | | E(DIHE)=2293.946 E(IMPR)=303.418 E(VDW )=680.267 E(ELEC)=-17287.513 | | E(HARM)=0.000 E(CDIH)=7.419 E(NCS )=0.000 E(NOE )=26.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5779.198 E(kin)=5040.582 temperature=350.762 | | Etotal =-10819.780 grad(E)=28.960 E(BOND)=1731.107 E(ANGL)=1427.902 | | E(DIHE)=2290.613 E(IMPR)=307.462 E(VDW )=597.193 E(ELEC)=-17211.828 | | E(HARM)=0.000 E(CDIH)=12.818 E(NCS )=0.000 E(NOE )=24.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.402 E(kin)=36.615 temperature=2.548 | | Etotal =40.603 grad(E)=0.231 E(BOND)=36.872 E(ANGL)=29.661 | | E(DIHE)=8.694 E(IMPR)=13.525 E(VDW )=39.562 E(ELEC)=67.780 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=4.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5636.461 E(kin)=5059.475 temperature=352.077 | | Etotal =-10695.936 grad(E)=29.154 E(BOND)=1742.247 E(ANGL)=1430.716 | | E(DIHE)=2306.341 E(IMPR)=320.822 E(VDW )=536.053 E(ELEC)=-17068.244 | | E(HARM)=0.000 E(CDIH)=13.568 E(NCS )=0.000 E(NOE )=22.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.895 E(kin)=51.799 temperature=3.605 | | Etotal =148.057 grad(E)=0.319 E(BOND)=42.098 E(ANGL)=39.608 | | E(DIHE)=17.273 E(IMPR)=32.688 E(VDW )=57.673 E(ELEC)=132.326 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5907.345 E(kin)=5111.702 temperature=355.711 | | Etotal =-11019.048 grad(E)=28.386 E(BOND)=1629.348 E(ANGL)=1378.723 | | E(DIHE)=2303.155 E(IMPR)=304.734 E(VDW )=617.834 E(ELEC)=-17287.757 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=22.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5867.664 E(kin)=5043.118 temperature=350.939 | | Etotal =-10910.782 grad(E)=28.840 E(BOND)=1729.250 E(ANGL)=1415.155 | | E(DIHE)=2279.983 E(IMPR)=309.334 E(VDW )=622.984 E(ELEC)=-17301.839 | | E(HARM)=0.000 E(CDIH)=11.665 E(NCS )=0.000 E(NOE )=22.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.581 E(kin)=41.248 temperature=2.870 | | Etotal =63.747 grad(E)=0.208 E(BOND)=45.406 E(ANGL)=26.200 | | E(DIHE)=10.444 E(IMPR)=6.726 E(VDW )=31.603 E(ELEC)=44.787 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=5.445 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5694.262 E(kin)=5055.385 temperature=351.792 | | Etotal =-10749.647 grad(E)=29.076 E(BOND)=1738.998 E(ANGL)=1426.826 | | E(DIHE)=2299.751 E(IMPR)=317.950 E(VDW )=557.786 E(ELEC)=-17126.643 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=22.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.676 E(kin)=49.878 temperature=3.471 | | Etotal =161.590 grad(E)=0.325 E(BOND)=43.316 E(ANGL)=37.331 | | E(DIHE)=19.527 E(IMPR)=28.938 E(VDW )=64.508 E(ELEC)=154.484 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=5.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : 0.03770 -0.03459 -0.03479 ang. mom. [amu A/ps] : -75187.52807 40771.88966 -32041.81218 kin. ener. [Kcal/mol] : 1.10282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-6181.123 E(kin)=4698.998 temperature=326.992 | | Etotal =-10880.121 grad(E)=28.450 E(BOND)=1601.362 E(ANGL)=1423.741 | | E(DIHE)=2303.155 E(IMPR)=426.627 E(VDW )=617.834 E(ELEC)=-17287.757 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=22.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6541.944 E(kin)=4633.696 temperature=322.448 | | Etotal =-11175.640 grad(E)=28.302 E(BOND)=1656.745 E(ANGL)=1327.952 | | E(DIHE)=2268.105 E(IMPR)=305.551 E(VDW )=510.502 E(ELEC)=-17284.872 | | E(HARM)=0.000 E(CDIH)=19.717 E(NCS )=0.000 E(NOE )=20.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6401.466 E(kin)=4713.992 temperature=328.036 | | Etotal =-11115.458 grad(E)=28.281 E(BOND)=1676.530 E(ANGL)=1337.070 | | E(DIHE)=2277.330 E(IMPR)=319.186 E(VDW )=544.704 E(ELEC)=-17308.304 | | E(HARM)=0.000 E(CDIH)=15.467 E(NCS )=0.000 E(NOE )=22.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.623 E(kin)=33.380 temperature=2.323 | | Etotal =107.392 grad(E)=0.207 E(BOND)=34.518 E(ANGL)=32.659 | | E(DIHE)=9.362 E(IMPR)=35.461 E(VDW )=42.486 E(ELEC)=25.934 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=3.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6573.425 E(kin)=4698.046 temperature=326.926 | | Etotal =-11271.471 grad(E)=27.914 E(BOND)=1650.764 E(ANGL)=1306.543 | | E(DIHE)=2300.187 E(IMPR)=308.613 E(VDW )=527.726 E(ELEC)=-17392.486 | | E(HARM)=0.000 E(CDIH)=11.188 E(NCS )=0.000 E(NOE )=15.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6557.545 E(kin)=4675.399 temperature=325.350 | | Etotal =-11232.944 grad(E)=28.012 E(BOND)=1653.438 E(ANGL)=1330.878 | | E(DIHE)=2276.531 E(IMPR)=306.382 E(VDW )=522.028 E(ELEC)=-17356.063 | | E(HARM)=0.000 E(CDIH)=12.499 E(NCS )=0.000 E(NOE )=21.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.696 E(kin)=19.785 temperature=1.377 | | Etotal =25.824 grad(E)=0.140 E(BOND)=28.651 E(ANGL)=26.008 | | E(DIHE)=12.867 E(IMPR)=10.145 E(VDW )=33.024 E(ELEC)=25.251 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=4.802 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6479.505 E(kin)=4694.696 temperature=326.693 | | Etotal =-11174.201 grad(E)=28.146 E(BOND)=1664.984 E(ANGL)=1333.974 | | E(DIHE)=2276.931 E(IMPR)=312.784 E(VDW )=533.366 E(ELEC)=-17332.183 | | E(HARM)=0.000 E(CDIH)=13.983 E(NCS )=0.000 E(NOE )=21.961 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.803 E(kin)=33.544 temperature=2.334 | | Etotal =97.728 grad(E)=0.222 E(BOND)=33.756 E(ANGL)=29.684 | | E(DIHE)=11.259 E(IMPR)=26.855 E(VDW )=39.703 E(ELEC)=35.005 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=4.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6652.853 E(kin)=4724.075 temperature=328.737 | | Etotal =-11376.928 grad(E)=27.707 E(BOND)=1665.019 E(ANGL)=1307.289 | | E(DIHE)=2281.623 E(IMPR)=297.516 E(VDW )=584.555 E(ELEC)=-17553.607 | | E(HARM)=0.000 E(CDIH)=16.739 E(NCS )=0.000 E(NOE )=23.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6589.455 E(kin)=4680.705 temperature=325.719 | | Etotal =-11270.160 grad(E)=27.936 E(BOND)=1650.520 E(ANGL)=1302.511 | | E(DIHE)=2302.077 E(IMPR)=294.974 E(VDW )=583.118 E(ELEC)=-17437.858 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=22.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.159 E(kin)=29.944 temperature=2.084 | | Etotal =44.343 grad(E)=0.151 E(BOND)=26.557 E(ANGL)=26.167 | | E(DIHE)=9.088 E(IMPR)=11.839 E(VDW )=27.757 E(ELEC)=68.702 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=3.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6516.155 E(kin)=4690.032 temperature=326.368 | | Etotal =-11206.187 grad(E)=28.076 E(BOND)=1660.162 E(ANGL)=1323.486 | | E(DIHE)=2285.313 E(IMPR)=306.847 E(VDW )=549.950 E(ELEC)=-17367.408 | | E(HARM)=0.000 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=22.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.511 E(kin)=33.053 temperature=2.300 | | Etotal =95.231 grad(E)=0.224 E(BOND)=32.268 E(ANGL)=32.181 | | E(DIHE)=15.892 E(IMPR)=24.454 E(VDW )=43.102 E(ELEC)=69.798 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=4.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6710.939 E(kin)=4664.272 temperature=324.576 | | Etotal =-11375.211 grad(E)=27.869 E(BOND)=1653.741 E(ANGL)=1316.671 | | E(DIHE)=2275.055 E(IMPR)=310.881 E(VDW )=638.602 E(ELEC)=-17609.803 | | E(HARM)=0.000 E(CDIH)=9.280 E(NCS )=0.000 E(NOE )=30.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6703.409 E(kin)=4676.631 temperature=325.436 | | Etotal =-11380.041 grad(E)=27.725 E(BOND)=1633.028 E(ANGL)=1325.083 | | E(DIHE)=2295.409 E(IMPR)=299.294 E(VDW )=630.942 E(ELEC)=-17597.734 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=21.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.866 E(kin)=28.998 temperature=2.018 | | Etotal =24.831 grad(E)=0.131 E(BOND)=25.572 E(ANGL)=18.966 | | E(DIHE)=9.850 E(IMPR)=12.750 E(VDW )=15.557 E(ELEC)=26.280 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=5.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6562.969 E(kin)=4686.682 temperature=326.135 | | Etotal =-11249.651 grad(E)=27.988 E(BOND)=1653.379 E(ANGL)=1323.885 | | E(DIHE)=2287.837 E(IMPR)=304.959 E(VDW )=570.198 E(ELEC)=-17424.990 | | E(HARM)=0.000 E(CDIH)=13.132 E(NCS )=0.000 E(NOE )=21.949 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.917 E(kin)=32.608 temperature=2.269 | | Etotal =112.352 grad(E)=0.255 E(BOND)=32.901 E(ANGL)=29.447 | | E(DIHE)=15.257 E(IMPR)=22.357 E(VDW )=51.805 E(ELEC)=117.360 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=4.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.00572 0.01649 -0.01885 ang. mom. [amu A/ps] :-113331.27965 95924.52696 86398.93643 kin. ener. [Kcal/mol] : 0.19016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-6903.299 E(kin)=4335.048 temperature=301.666 | | Etotal =-11238.347 grad(E)=28.068 E(BOND)=1624.769 E(ANGL)=1361.045 | | E(DIHE)=2275.055 E(IMPR)=432.343 E(VDW )=638.602 E(ELEC)=-17609.803 | | E(HARM)=0.000 E(CDIH)=9.280 E(NCS )=0.000 E(NOE )=30.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7351.390 E(kin)=4314.739 temperature=300.252 | | Etotal =-11666.129 grad(E)=27.044 E(BOND)=1588.154 E(ANGL)=1254.723 | | E(DIHE)=2303.496 E(IMPR)=293.219 E(VDW )=534.349 E(ELEC)=-17684.316 | | E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=28.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7225.999 E(kin)=4365.380 temperature=303.776 | | Etotal =-11591.379 grad(E)=27.153 E(BOND)=1577.329 E(ANGL)=1259.790 | | E(DIHE)=2291.748 E(IMPR)=316.666 E(VDW )=569.119 E(ELEC)=-17645.379 | | E(HARM)=0.000 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=24.872 | | 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 50 steps ----------------------- | E(kin)+E(total)=138.404 E(kin)=48.467 temperature=3.373 | | Etotal =100.468 grad(E)=0.277 E(BOND)=23.789 E(ANGL)=27.066 | | E(DIHE)=5.257 E(IMPR)=27.341 E(VDW )=21.971 E(ELEC)=51.806 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=6.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7391.091 E(kin)=4353.238 temperature=302.932 | | Etotal =-11744.329 grad(E)=26.912 E(BOND)=1613.252 E(ANGL)=1165.654 | | E(DIHE)=2308.300 E(IMPR)=288.219 E(VDW )=616.327 E(ELEC)=-17768.476 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=22.767 | | 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)=-7400.756 E(kin)=4316.571 temperature=300.380 | | Etotal =-11717.327 grad(E)=26.968 E(BOND)=1565.490 E(ANGL)=1224.909 | | E(DIHE)=2303.430 E(IMPR)=294.478 E(VDW )=607.642 E(ELEC)=-17748.565 | | E(HARM)=0.000 E(CDIH)=12.141 E(NCS )=0.000 E(NOE )=23.148 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.928 E(kin)=31.452 temperature=2.189 | | Etotal =31.752 grad(E)=0.177 E(BOND)=28.748 E(ANGL)=31.012 | | E(DIHE)=7.640 E(IMPR)=10.209 E(VDW )=37.125 E(ELEC)=40.290 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=3.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7313.377 E(kin)=4340.976 temperature=302.078 | | Etotal =-11654.353 grad(E)=27.060 E(BOND)=1571.410 E(ANGL)=1242.349 | | E(DIHE)=2297.589 E(IMPR)=305.572 E(VDW )=588.381 E(ELEC)=-17696.972 | | E(HARM)=0.000 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=24.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.029 E(kin)=47.589 temperature=3.312 | | Etotal =97.553 grad(E)=0.250 E(BOND)=27.041 E(ANGL)=33.932 | | E(DIHE)=8.782 E(IMPR)=23.430 E(VDW )=36.076 E(ELEC)=69.393 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=5.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7521.606 E(kin)=4375.359 temperature=304.471 | | Etotal =-11896.965 grad(E)=26.454 E(BOND)=1577.251 E(ANGL)=1158.230 | | E(DIHE)=2284.770 E(IMPR)=291.357 E(VDW )=676.013 E(ELEC)=-17923.202 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=26.471 | | 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)=-7487.231 E(kin)=4327.431 temperature=301.136 | | Etotal =-11814.662 grad(E)=26.866 E(BOND)=1561.410 E(ANGL)=1211.173 | | E(DIHE)=2290.242 E(IMPR)=287.723 E(VDW )=624.528 E(ELEC)=-17821.702 | | E(HARM)=0.000 E(CDIH)=11.558 E(NCS )=0.000 E(NOE )=20.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.298 E(kin)=31.988 temperature=2.226 | | Etotal =47.284 grad(E)=0.226 E(BOND)=28.771 E(ANGL)=23.519 | | E(DIHE)=10.120 E(IMPR)=12.059 E(VDW )=21.266 E(ELEC)=37.160 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=2.909 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7371.329 E(kin)=4336.461 temperature=301.764 | | Etotal =-11707.789 grad(E)=26.996 E(BOND)=1568.077 E(ANGL)=1231.957 | | E(DIHE)=2295.140 E(IMPR)=299.622 E(VDW )=600.430 E(ELEC)=-17738.548 | | E(HARM)=0.000 E(CDIH)=12.725 E(NCS )=0.000 E(NOE )=22.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.030 E(kin)=43.493 temperature=3.027 | | Etotal =113.140 grad(E)=0.259 E(BOND)=28.029 E(ANGL)=34.175 | | E(DIHE)=9.877 E(IMPR)=22.028 E(VDW )=36.177 E(ELEC)=84.426 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=4.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7644.061 E(kin)=4337.091 temperature=301.808 | | Etotal =-11981.152 grad(E)=26.412 E(BOND)=1556.409 E(ANGL)=1159.492 | | E(DIHE)=2305.466 E(IMPR)=288.258 E(VDW )=659.241 E(ELEC)=-17984.384 | | E(HARM)=0.000 E(CDIH)=12.568 E(NCS )=0.000 E(NOE )=21.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7598.642 E(kin)=4325.155 temperature=300.977 | | Etotal =-11923.797 grad(E)=26.710 E(BOND)=1554.306 E(ANGL)=1199.126 | | E(DIHE)=2293.174 E(IMPR)=291.221 E(VDW )=677.372 E(ELEC)=-17973.198 | | E(HARM)=0.000 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=22.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.112 E(kin)=26.835 temperature=1.867 | | Etotal =35.786 grad(E)=0.231 E(BOND)=31.096 E(ANGL)=23.486 | | E(DIHE)=7.672 E(IMPR)=9.220 E(VDW )=17.835 E(ELEC)=28.842 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=3.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7428.157 E(kin)=4333.634 temperature=301.567 | | Etotal =-11761.791 grad(E)=26.924 E(BOND)=1564.634 E(ANGL)=1223.749 | | E(DIHE)=2294.648 E(IMPR)=297.522 E(VDW )=619.665 E(ELEC)=-17797.211 | | E(HARM)=0.000 E(CDIH)=12.484 E(NCS )=0.000 E(NOE )=22.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.627 E(kin)=40.283 temperature=2.803 | | Etotal =136.635 grad(E)=0.281 E(BOND)=29.437 E(ANGL)=34.871 | | E(DIHE)=9.413 E(IMPR)=19.960 E(VDW )=46.595 E(ELEC)=126.006 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=4.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.00223 0.05401 0.05206 ang. mom. [amu A/ps] :-103392.51675-193358.00910-181734.66851 kin. ener. [Kcal/mol] : 1.62252 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-7909.499 E(kin)=3966.172 temperature=275.996 | | Etotal =-11875.671 grad(E)=26.736 E(BOND)=1529.461 E(ANGL)=1198.621 | | E(DIHE)=2305.466 E(IMPR)=381.558 E(VDW )=659.241 E(ELEC)=-17984.384 | | E(HARM)=0.000 E(CDIH)=12.568 E(NCS )=0.000 E(NOE )=21.797 | | 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 610979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8288.098 E(kin)=3999.357 temperature=278.306 | | Etotal =-12287.454 grad(E)=25.542 E(BOND)=1497.389 E(ANGL)=1092.153 | | E(DIHE)=2265.576 E(IMPR)=276.272 E(VDW )=660.737 E(ELEC)=-18110.664 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=23.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8132.097 E(kin)=3997.977 temperature=278.210 | | Etotal =-12130.075 grad(E)=26.144 E(BOND)=1498.465 E(ANGL)=1142.513 | | E(DIHE)=2286.620 E(IMPR)=279.503 E(VDW )=645.206 E(ELEC)=-18017.729 | | E(HARM)=0.000 E(CDIH)=9.562 E(NCS )=0.000 E(NOE )=25.786 | | 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)=111.562 E(kin)=32.137 temperature=2.236 | | Etotal =99.913 grad(E)=0.326 E(BOND)=31.572 E(ANGL)=24.759 | | E(DIHE)=10.949 E(IMPR)=19.146 E(VDW )=21.339 E(ELEC)=61.498 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=2.243 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8361.541 E(kin)=3983.213 temperature=277.182 | | Etotal =-12344.754 grad(E)=26.035 E(BOND)=1533.667 E(ANGL)=1092.700 | | E(DIHE)=2309.384 E(IMPR)=251.833 E(VDW )=677.640 E(ELEC)=-18238.098 | | E(HARM)=0.000 E(CDIH)=12.367 E(NCS )=0.000 E(NOE )=15.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8310.738 E(kin)=3961.975 temperature=275.704 | | Etotal =-12272.713 grad(E)=25.889 E(BOND)=1482.890 E(ANGL)=1137.896 | | E(DIHE)=2290.605 E(IMPR)=276.553 E(VDW )=660.102 E(ELEC)=-18149.395 | | E(HARM)=0.000 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=19.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.808 E(kin)=29.149 temperature=2.028 | | Etotal =39.204 grad(E)=0.292 E(BOND)=23.521 E(ANGL)=23.999 | | E(DIHE)=11.056 E(IMPR)=13.094 E(VDW )=10.664 E(ELEC)=41.176 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=3.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8221.418 E(kin)=3979.976 temperature=276.957 | | Etotal =-12201.394 grad(E)=26.017 E(BOND)=1490.677 E(ANGL)=1140.205 | | E(DIHE)=2288.612 E(IMPR)=278.028 E(VDW )=652.654 E(ELEC)=-18083.562 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=22.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.908 E(kin)=35.571 temperature=2.475 | | Etotal =104.145 grad(E)=0.335 E(BOND)=28.908 E(ANGL)=24.491 | | E(DIHE)=11.182 E(IMPR)=16.468 E(VDW )=18.439 E(ELEC)=84.099 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=4.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8337.585 E(kin)=3927.143 temperature=273.281 | | Etotal =-12264.727 grad(E)=26.005 E(BOND)=1489.701 E(ANGL)=1158.604 | | E(DIHE)=2293.709 E(IMPR)=249.391 E(VDW )=702.676 E(ELEC)=-18199.329 | | E(HARM)=0.000 E(CDIH)=14.321 E(NCS )=0.000 E(NOE )=26.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8399.442 E(kin)=3947.425 temperature=274.692 | | Etotal =-12346.867 grad(E)=25.750 E(BOND)=1469.910 E(ANGL)=1111.202 | | E(DIHE)=2292.190 E(IMPR)=266.000 E(VDW )=686.550 E(ELEC)=-18202.677 | | E(HARM)=0.000 E(CDIH)=9.921 E(NCS )=0.000 E(NOE )=20.035 | | 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)=22.488 E(kin)=29.900 temperature=2.081 | | Etotal =41.040 grad(E)=0.251 E(BOND)=22.735 E(ANGL)=23.906 | | E(DIHE)=8.277 E(IMPR)=10.322 E(VDW )=16.925 E(ELEC)=25.843 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=4.488 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8280.759 E(kin)=3969.126 temperature=276.202 | | Etotal =-12249.885 grad(E)=25.928 E(BOND)=1483.755 E(ANGL)=1130.537 | | E(DIHE)=2289.805 E(IMPR)=274.019 E(VDW )=663.953 E(ELEC)=-18123.267 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=21.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.602 E(kin)=37.107 temperature=2.582 | | Etotal =111.781 grad(E)=0.334 E(BOND)=28.727 E(ANGL)=27.880 | | E(DIHE)=10.442 E(IMPR)=15.762 E(VDW )=24.030 E(ELEC)=89.948 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=4.706 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8467.282 E(kin)=4005.124 temperature=278.707 | | Etotal =-12472.406 grad(E)=25.493 E(BOND)=1469.495 E(ANGL)=1091.597 | | E(DIHE)=2262.549 E(IMPR)=285.133 E(VDW )=822.312 E(ELEC)=-18434.955 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=21.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8368.143 E(kin)=3969.753 temperature=276.246 | | Etotal =-12337.895 grad(E)=25.785 E(BOND)=1480.073 E(ANGL)=1134.547 | | E(DIHE)=2278.775 E(IMPR)=276.021 E(VDW )=733.319 E(ELEC)=-18274.272 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=22.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.874 E(kin)=26.989 temperature=1.878 | | Etotal =60.474 grad(E)=0.196 E(BOND)=27.855 E(ANGL)=23.679 | | E(DIHE)=8.984 E(IMPR)=9.258 E(VDW )=37.676 E(ELEC)=81.364 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=4.314 | | 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)=-8302.605 E(kin)=3969.283 temperature=276.213 | | Etotal =-12271.888 grad(E)=25.892 E(BOND)=1482.835 E(ANGL)=1131.540 | | E(DIHE)=2287.047 E(IMPR)=274.519 E(VDW )=681.294 E(ELEC)=-18161.018 | | E(HARM)=0.000 E(CDIH)=9.982 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.281 E(kin)=34.855 temperature=2.425 | | Etotal =108.342 grad(E)=0.312 E(BOND)=28.556 E(ANGL)=26.947 | | E(DIHE)=11.170 E(IMPR)=14.440 E(VDW )=41.112 E(ELEC)=109.538 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=4.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.00822 0.00861 0.00512 ang. mom. [amu A/ps] : -25058.49985 -68619.07850 -42718.89747 kin. ener. [Kcal/mol] : 0.04838 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-8762.257 E(kin)=3607.784 temperature=251.057 | | Etotal =-12370.041 grad(E)=26.058 E(BOND)=1445.639 E(ANGL)=1128.498 | | E(DIHE)=2262.549 E(IMPR)=374.453 E(VDW )=822.312 E(ELEC)=-18434.955 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=21.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9167.898 E(kin)=3588.388 temperature=249.707 | | Etotal =-12756.286 grad(E)=25.139 E(BOND)=1391.412 E(ANGL)=1095.863 | | E(DIHE)=2285.957 E(IMPR)=245.029 E(VDW )=780.379 E(ELEC)=-18591.011 | | E(HARM)=0.000 E(CDIH)=11.393 E(NCS )=0.000 E(NOE )=24.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8980.874 E(kin)=3641.713 temperature=253.418 | | Etotal =-12622.587 grad(E)=25.257 E(BOND)=1400.568 E(ANGL)=1081.058 | | E(DIHE)=2281.006 E(IMPR)=276.076 E(VDW )=759.006 E(ELEC)=-18454.233 | | E(HARM)=0.000 E(CDIH)=10.527 E(NCS )=0.000 E(NOE )=23.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.489 E(kin)=27.194 temperature=1.892 | | Etotal =112.347 grad(E)=0.299 E(BOND)=27.990 E(ANGL)=31.928 | | E(DIHE)=6.539 E(IMPR)=21.989 E(VDW )=18.943 E(ELEC)=54.393 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=2.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9262.947 E(kin)=3608.393 temperature=251.100 | | Etotal =-12871.340 grad(E)=24.880 E(BOND)=1416.945 E(ANGL)=1033.175 | | E(DIHE)=2279.855 E(IMPR)=230.809 E(VDW )=840.241 E(ELEC)=-18703.311 | | E(HARM)=0.000 E(CDIH)=11.083 E(NCS )=0.000 E(NOE )=19.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9225.804 E(kin)=3604.827 temperature=250.851 | | Etotal =-12830.631 grad(E)=24.842 E(BOND)=1390.141 E(ANGL)=1045.415 | | E(DIHE)=2285.517 E(IMPR)=253.161 E(VDW )=867.231 E(ELEC)=-18702.931 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=20.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.659 E(kin)=20.778 temperature=1.446 | | Etotal =33.199 grad(E)=0.213 E(BOND)=22.315 E(ANGL)=20.025 | | E(DIHE)=4.185 E(IMPR)=15.698 E(VDW )=28.704 E(ELEC)=32.582 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=2.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9103.339 E(kin)=3623.270 temperature=252.135 | | Etotal =-12726.609 grad(E)=25.050 E(BOND)=1395.354 E(ANGL)=1063.237 | | E(DIHE)=2283.262 E(IMPR)=264.618 E(VDW )=813.118 E(ELEC)=-18578.582 | | E(HARM)=0.000 E(CDIH)=10.461 E(NCS )=0.000 E(NOE )=21.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.464 E(kin)=30.426 temperature=2.117 | | Etotal =132.976 grad(E)=0.332 E(BOND)=25.843 E(ANGL)=32.060 | | E(DIHE)=5.935 E(IMPR)=22.277 E(VDW )=59.326 E(ELEC)=132.185 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=2.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9325.045 E(kin)=3632.822 temperature=252.799 | | Etotal =-12957.867 grad(E)=24.370 E(BOND)=1366.420 E(ANGL)=1011.098 | | E(DIHE)=2283.743 E(IMPR)=241.680 E(VDW )=742.964 E(ELEC)=-18640.426 | | E(HARM)=0.000 E(CDIH)=10.074 E(NCS )=0.000 E(NOE )=26.579 | | 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)=-9311.580 E(kin)=3600.027 temperature=250.517 | | Etotal =-12911.607 grad(E)=24.694 E(BOND)=1385.170 E(ANGL)=1043.582 | | E(DIHE)=2276.528 E(IMPR)=244.549 E(VDW )=816.248 E(ELEC)=-18706.606 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=19.733 | | 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)=17.438 E(kin)=24.763 temperature=1.723 | | Etotal =24.943 grad(E)=0.175 E(BOND)=22.580 E(ANGL)=21.713 | | E(DIHE)=5.778 E(IMPR)=7.151 E(VDW )=28.642 E(ELEC)=31.261 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=2.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9172.753 E(kin)=3615.522 temperature=251.596 | | Etotal =-12788.275 grad(E)=24.931 E(BOND)=1391.960 E(ANGL)=1056.685 | | E(DIHE)=2281.017 E(IMPR)=257.929 E(VDW )=814.162 E(ELEC)=-18621.257 | | E(HARM)=0.000 E(CDIH)=10.037 E(NCS )=0.000 E(NOE )=21.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.942 E(kin)=30.686 temperature=2.135 | | Etotal =140.004 grad(E)=0.334 E(BOND)=25.264 E(ANGL)=30.467 | | E(DIHE)=6.685 E(IMPR)=20.914 E(VDW )=51.205 E(ELEC)=124.966 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=3.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9382.788 E(kin)=3557.041 temperature=247.526 | | Etotal =-12939.829 grad(E)=24.818 E(BOND)=1419.265 E(ANGL)=1054.561 | | E(DIHE)=2269.535 E(IMPR)=247.616 E(VDW )=831.274 E(ELEC)=-18786.502 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=16.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9366.146 E(kin)=3598.442 temperature=250.407 | | Etotal =-12964.589 grad(E)=24.687 E(BOND)=1372.175 E(ANGL)=1027.799 | | E(DIHE)=2275.458 E(IMPR)=245.994 E(VDW )=772.024 E(ELEC)=-18693.582 | | E(HARM)=0.000 E(CDIH)=10.205 E(NCS )=0.000 E(NOE )=25.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.622 E(kin)=22.409 temperature=1.559 | | Etotal =22.438 grad(E)=0.111 E(BOND)=20.866 E(ANGL)=15.381 | | E(DIHE)=5.067 E(IMPR)=9.344 E(VDW )=35.472 E(ELEC)=32.224 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=3.278 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9221.101 E(kin)=3611.252 temperature=251.298 | | Etotal =-12832.353 grad(E)=24.870 E(BOND)=1387.013 E(ANGL)=1049.463 | | E(DIHE)=2279.627 E(IMPR)=254.945 E(VDW )=803.627 E(ELEC)=-18639.338 | | E(HARM)=0.000 E(CDIH)=10.079 E(NCS )=0.000 E(NOE )=22.230 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.859 E(kin)=29.773 temperature=2.072 | | Etotal =143.720 grad(E)=0.313 E(BOND)=25.708 E(ANGL)=30.195 | | E(DIHE)=6.762 E(IMPR)=19.405 E(VDW )=51.127 E(ELEC)=113.810 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=3.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.01182 0.00327 -0.00439 ang. mom. [amu A/ps] :-202110.14029 5634.31807 -44735.75300 kin. ener. [Kcal/mol] : 0.04889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-9618.902 E(kin)=3226.489 temperature=224.524 | | Etotal =-12845.391 grad(E)=25.493 E(BOND)=1397.387 E(ANGL)=1092.051 | | E(DIHE)=2269.535 E(IMPR)=326.441 E(VDW )=831.274 E(ELEC)=-18786.502 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=16.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10066.190 E(kin)=3245.439 temperature=225.842 | | Etotal =-13311.630 grad(E)=24.287 E(BOND)=1346.864 E(ANGL)=936.797 | | E(DIHE)=2300.052 E(IMPR)=249.075 E(VDW )=855.788 E(ELEC)=-19033.248 | | E(HARM)=0.000 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=22.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9898.317 E(kin)=3288.546 temperature=228.842 | | Etotal =-13186.863 grad(E)=24.455 E(BOND)=1342.235 E(ANGL)=977.212 | | E(DIHE)=2287.490 E(IMPR)=251.622 E(VDW )=793.383 E(ELEC)=-18875.304 | | E(HARM)=0.000 E(CDIH)=11.076 E(NCS )=0.000 E(NOE )=25.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.626 E(kin)=33.044 temperature=2.299 | | Etotal =115.921 grad(E)=0.341 E(BOND)=21.782 E(ANGL)=27.259 | | E(DIHE)=7.498 E(IMPR)=14.536 E(VDW )=28.148 E(ELEC)=92.906 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=2.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10220.948 E(kin)=3252.099 temperature=226.306 | | Etotal =-13473.047 grad(E)=23.304 E(BOND)=1341.210 E(ANGL)=929.852 | | E(DIHE)=2287.896 E(IMPR)=222.567 E(VDW )=952.234 E(ELEC)=-19241.843 | | E(HARM)=0.000 E(CDIH)=9.162 E(NCS )=0.000 E(NOE )=25.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10138.847 E(kin)=3251.402 temperature=226.257 | | Etotal =-13390.249 grad(E)=23.944 E(BOND)=1326.802 E(ANGL)=953.170 | | E(DIHE)=2288.272 E(IMPR)=237.333 E(VDW )=885.207 E(ELEC)=-19112.561 | | E(HARM)=0.000 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=22.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.169 E(kin)=24.191 temperature=1.683 | | Etotal =48.241 grad(E)=0.317 E(BOND)=19.603 E(ANGL)=21.501 | | E(DIHE)=4.631 E(IMPR)=9.506 E(VDW )=20.545 E(ELEC)=49.109 | | E(HARM)=0.000 E(CDIH)=1.385 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 100 steps ----------------------------- | E(kin)+E(total)=-10018.582 E(kin)=3269.974 temperature=227.550 | | Etotal =-13288.556 grad(E)=24.199 E(BOND)=1334.519 E(ANGL)=965.191 | | E(DIHE)=2287.881 E(IMPR)=244.477 E(VDW )=839.295 E(ELEC)=-18993.932 | | E(HARM)=0.000 E(CDIH)=9.946 E(NCS )=0.000 E(NOE )=24.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.166 E(kin)=34.402 temperature=2.394 | | Etotal =134.996 grad(E)=0.417 E(BOND)=22.111 E(ANGL)=27.334 | | E(DIHE)=6.244 E(IMPR)=14.208 E(VDW )=52.107 E(ELEC)=139.979 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=3.476 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10261.786 E(kin)=3231.283 temperature=224.857 | | Etotal =-13493.069 grad(E)=23.363 E(BOND)=1327.813 E(ANGL)=923.559 | | E(DIHE)=2281.910 E(IMPR)=231.620 E(VDW )=931.113 E(ELEC)=-19221.722 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=25.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10199.594 E(kin)=3237.524 temperature=225.292 | | Etotal =-13437.118 grad(E)=23.863 E(BOND)=1322.206 E(ANGL)=951.691 | | E(DIHE)=2283.894 E(IMPR)=236.555 E(VDW )=964.142 E(ELEC)=-19225.681 | | E(HARM)=0.000 E(CDIH)=9.376 E(NCS )=0.000 E(NOE )=20.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.884 E(kin)=32.496 temperature=2.261 | | Etotal =49.291 grad(E)=0.300 E(BOND)=21.924 E(ANGL)=23.726 | | E(DIHE)=6.015 E(IMPR)=6.993 E(VDW )=15.068 E(ELEC)=24.353 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=1.954 | | 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)=-10078.919 E(kin)=3259.158 temperature=226.797 | | Etotal =-13338.077 grad(E)=24.087 E(BOND)=1330.415 E(ANGL)=960.691 | | E(DIHE)=2286.552 E(IMPR)=241.837 E(VDW )=880.911 E(ELEC)=-19071.182 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=22.944 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.417 E(kin)=37.081 temperature=2.580 | | Etotal =133.655 grad(E)=0.413 E(BOND)=22.800 E(ANGL)=26.949 | | E(DIHE)=6.448 E(IMPR)=12.838 E(VDW )=73.140 E(ELEC)=158.731 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=3.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10212.391 E(kin)=3293.469 temperature=229.185 | | Etotal =-13505.861 grad(E)=23.810 E(BOND)=1327.405 E(ANGL)=948.396 | | E(DIHE)=2267.284 E(IMPR)=242.083 E(VDW )=858.818 E(ELEC)=-19172.350 | | E(HARM)=0.000 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=14.531 | | 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)=-10222.913 E(kin)=3229.781 temperature=224.753 | | Etotal =-13452.693 grad(E)=23.839 E(BOND)=1311.187 E(ANGL)=954.341 | | E(DIHE)=2274.363 E(IMPR)=240.022 E(VDW )=891.097 E(ELEC)=-19157.001 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=23.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.575 E(kin)=30.249 temperature=2.105 | | Etotal =38.902 grad(E)=0.364 E(BOND)=19.183 E(ANGL)=20.963 | | E(DIHE)=6.806 E(IMPR)=11.425 E(VDW )=23.957 E(ELEC)=42.874 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=4.359 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10114.918 E(kin)=3251.813 temperature=226.286 | | Etotal =-13366.731 grad(E)=24.025 E(BOND)=1325.608 E(ANGL)=959.104 | | E(DIHE)=2283.505 E(IMPR)=241.383 E(VDW )=883.457 E(ELEC)=-19092.637 | | E(HARM)=0.000 E(CDIH)=9.722 E(NCS )=0.000 E(NOE )=23.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.975 E(kin)=37.707 temperature=2.624 | | Etotal =127.434 grad(E)=0.416 E(BOND)=23.478 E(ANGL)=25.732 | | E(DIHE)=8.404 E(IMPR)=12.525 E(VDW )=64.615 E(ELEC)=144.004 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=3.707 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.00615 -0.01383 0.00640 ang. mom. [amu A/ps] :-122120.86401 -87928.52002 -30677.87863 kin. ener. [Kcal/mol] : 0.07783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-10610.093 E(kin)=2863.607 temperature=199.272 | | Etotal =-13473.700 grad(E)=23.983 E(BOND)=1307.484 E(ANGL)=983.635 | | E(DIHE)=2267.284 E(IMPR)=258.924 E(VDW )=858.818 E(ELEC)=-19172.350 | | E(HARM)=0.000 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=14.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10970.444 E(kin)=2876.176 temperature=200.146 | | Etotal =-13846.620 grad(E)=22.614 E(BOND)=1249.128 E(ANGL)=882.310 | | E(DIHE)=2275.703 E(IMPR)=223.167 E(VDW )=866.904 E(ELEC)=-19375.023 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=24.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10820.641 E(kin)=2917.476 temperature=203.020 | | Etotal =-13738.117 grad(E)=22.988 E(BOND)=1245.835 E(ANGL)=892.212 | | E(DIHE)=2275.158 E(IMPR)=225.644 E(VDW )=851.166 E(ELEC)=-19260.825 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=21.872 | | 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 50 steps ----------------------- | E(kin)+E(total)=108.138 E(kin)=24.925 temperature=1.734 | | Etotal =95.848 grad(E)=0.275 E(BOND)=32.444 E(ANGL)=20.098 | | E(DIHE)=6.994 E(IMPR)=9.299 E(VDW )=7.455 E(ELEC)=76.144 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=3.830 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11046.282 E(kin)=2882.015 temperature=200.553 | | Etotal =-13928.296 grad(E)=22.591 E(BOND)=1266.847 E(ANGL)=850.645 | | E(DIHE)=2289.141 E(IMPR)=219.872 E(VDW )=1026.604 E(ELEC)=-19610.607 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=22.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11002.788 E(kin)=2883.834 temperature=200.679 | | Etotal =-13886.622 grad(E)=22.607 E(BOND)=1235.633 E(ANGL)=873.969 | | E(DIHE)=2277.986 E(IMPR)=217.599 E(VDW )=975.192 E(ELEC)=-19499.410 | | E(HARM)=0.000 E(CDIH)=9.896 E(NCS )=0.000 E(NOE )=22.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.208 E(kin)=16.193 temperature=1.127 | | Etotal =25.594 grad(E)=0.148 E(BOND)=29.432 E(ANGL)=15.143 | | E(DIHE)=5.577 E(IMPR)=7.961 E(VDW )=47.632 E(ELEC)=69.774 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=2.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10911.714 E(kin)=2900.655 temperature=201.850 | | Etotal =-13812.369 grad(E)=22.798 E(BOND)=1240.734 E(ANGL)=883.091 | | E(DIHE)=2276.572 E(IMPR)=221.621 E(VDW )=913.179 E(ELEC)=-19380.118 | | E(HARM)=0.000 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=22.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.612 E(kin)=26.920 temperature=1.873 | | Etotal =102.149 grad(E)=0.292 E(BOND)=31.392 E(ANGL)=19.996 | | E(DIHE)=6.481 E(IMPR)=9.545 E(VDW )=70.766 E(ELEC)=139.871 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=3.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11089.232 E(kin)=2929.497 temperature=203.857 | | Etotal =-14018.729 grad(E)=22.171 E(BOND)=1237.900 E(ANGL)=837.783 | | E(DIHE)=2295.828 E(IMPR)=221.185 E(VDW )=981.201 E(ELEC)=-19620.502 | | E(HARM)=0.000 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=18.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11068.269 E(kin)=2880.139 temperature=200.422 | | Etotal =-13948.408 grad(E)=22.483 E(BOND)=1228.884 E(ANGL)=855.190 | | E(DIHE)=2286.354 E(IMPR)=216.497 E(VDW )=982.839 E(ELEC)=-19548.623 | | E(HARM)=0.000 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=20.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.630 E(kin)=16.219 temperature=1.129 | | Etotal =18.497 grad(E)=0.135 E(BOND)=29.094 E(ANGL)=13.441 | | E(DIHE)=8.405 E(IMPR)=6.456 E(VDW )=21.050 E(ELEC)=38.868 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=1.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10963.899 E(kin)=2893.816 temperature=201.374 | | Etotal =-13857.716 grad(E)=22.693 E(BOND)=1236.784 E(ANGL)=873.791 | | E(DIHE)=2279.832 E(IMPR)=219.913 E(VDW )=936.399 E(ELEC)=-19436.286 | | E(HARM)=0.000 E(CDIH)=10.235 E(NCS )=0.000 E(NOE )=21.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.490 E(kin)=25.775 temperature=1.794 | | Etotal =105.749 grad(E)=0.291 E(BOND)=31.150 E(ANGL)=22.355 | | E(DIHE)=8.533 E(IMPR)=8.970 E(VDW )=67.562 E(ELEC)=140.911 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=3.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11112.245 E(kin)=2861.151 temperature=199.101 | | Etotal =-13973.395 grad(E)=22.313 E(BOND)=1240.737 E(ANGL)=876.911 | | E(DIHE)=2282.618 E(IMPR)=227.590 E(VDW )=1044.759 E(ELEC)=-19673.221 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=18.712 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11111.836 E(kin)=2875.067 temperature=200.069 | | Etotal =-13986.904 grad(E)=22.424 E(BOND)=1227.882 E(ANGL)=845.074 | | E(DIHE)=2293.232 E(IMPR)=212.861 E(VDW )=1002.340 E(ELEC)=-19597.945 | | E(HARM)=0.000 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=20.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.423 E(kin)=21.128 temperature=1.470 | | Etotal =21.277 grad(E)=0.153 E(BOND)=28.200 E(ANGL)=16.212 | | E(DIHE)=5.457 E(IMPR)=8.031 E(VDW )=20.910 E(ELEC)=36.582 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=2.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11000.884 E(kin)=2889.129 temperature=201.048 | | Etotal =-13890.013 grad(E)=22.626 E(BOND)=1234.559 E(ANGL)=866.611 | | E(DIHE)=2283.182 E(IMPR)=218.150 E(VDW )=952.884 E(ELEC)=-19476.701 | | E(HARM)=0.000 E(CDIH)=9.911 E(NCS )=0.000 E(NOE )=21.391 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.031 E(kin)=25.995 temperature=1.809 | | Etotal =107.841 grad(E)=0.288 E(BOND)=30.682 E(ANGL)=24.396 | | E(DIHE)=9.784 E(IMPR)=9.263 E(VDW )=65.939 E(ELEC)=141.868 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=2.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : 0.02935 0.00783 -0.02016 ang. mom. [amu A/ps] : 37009.50872 111220.64543 32852.41844 kin. ener. [Kcal/mol] : 0.38284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-11469.255 E(kin)=2481.919 temperature=172.711 | | Etotal =-13951.174 grad(E)=22.395 E(BOND)=1222.640 E(ANGL)=910.470 | | E(DIHE)=2282.618 E(IMPR)=234.349 E(VDW )=1044.759 E(ELEC)=-19673.221 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=18.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11870.268 E(kin)=2508.808 temperature=174.582 | | Etotal =-14379.077 grad(E)=21.338 E(BOND)=1198.289 E(ANGL)=797.607 | | E(DIHE)=2289.478 E(IMPR)=192.703 E(VDW )=1015.409 E(ELEC)=-19895.570 | | E(HARM)=0.000 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=14.545 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11704.960 E(kin)=2564.061 temperature=178.427 | | Etotal =-14269.021 grad(E)=21.551 E(BOND)=1183.612 E(ANGL)=798.465 | | E(DIHE)=2282.647 E(IMPR)=199.109 E(VDW )=987.573 E(ELEC)=-19751.202 | | E(HARM)=0.000 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=21.415 | | 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)=138.685 E(kin)=29.983 temperature=2.086 | | Etotal =124.676 grad(E)=0.309 E(BOND)=29.454 E(ANGL)=26.648 | | E(DIHE)=5.315 E(IMPR)=11.734 E(VDW )=27.921 E(ELEC)=82.322 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=3.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11872.325 E(kin)=2516.972 temperature=175.150 | | Etotal =-14389.298 grad(E)=21.164 E(BOND)=1167.071 E(ANGL)=765.367 | | E(DIHE)=2272.733 E(IMPR)=214.742 E(VDW )=1125.407 E(ELEC)=-19969.965 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=30.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11876.731 E(kin)=2515.199 temperature=175.027 | | Etotal =-14391.930 grad(E)=21.187 E(BOND)=1168.851 E(ANGL)=786.052 | | E(DIHE)=2279.700 E(IMPR)=193.886 E(VDW )=1105.980 E(ELEC)=-19954.180 | | E(HARM)=0.000 E(CDIH)=8.222 E(NCS )=0.000 E(NOE )=19.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.189 E(kin)=15.169 temperature=1.056 | | Etotal =16.228 grad(E)=0.117 E(BOND)=34.594 E(ANGL)=11.867 | | E(DIHE)=6.488 E(IMPR)=9.166 E(VDW )=41.459 E(ELEC)=51.886 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=4.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11790.845 E(kin)=2539.630 temperature=176.727 | | Etotal =-14330.475 grad(E)=21.369 E(BOND)=1176.232 E(ANGL)=792.259 | | E(DIHE)=2281.173 E(IMPR)=196.498 E(VDW )=1046.776 E(ELEC)=-19852.691 | | E(HARM)=0.000 E(CDIH)=8.791 E(NCS )=0.000 E(NOE )=20.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.519 E(kin)=34.079 temperature=2.371 | | Etotal =108.076 grad(E)=0.296 E(BOND)=32.964 E(ANGL)=21.540 | | E(DIHE)=6.111 E(IMPR)=10.847 E(VDW )=68.951 E(ELEC)=122.615 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=4.147 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11927.156 E(kin)=2526.973 temperature=175.846 | | Etotal =-14454.129 grad(E)=21.089 E(BOND)=1168.032 E(ANGL)=766.822 | | E(DIHE)=2279.416 E(IMPR)=199.401 E(VDW )=1026.643 E(ELEC)=-19917.757 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=18.049 | | 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)=-11894.799 E(kin)=2521.911 temperature=175.494 | | Etotal =-14416.710 grad(E)=21.112 E(BOND)=1165.776 E(ANGL)=774.926 | | E(DIHE)=2273.851 E(IMPR)=199.247 E(VDW )=1077.401 E(ELEC)=-19938.284 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=22.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.148 E(kin)=12.818 temperature=0.892 | | Etotal =20.286 grad(E)=0.098 E(BOND)=33.075 E(ANGL)=14.625 | | E(DIHE)=3.298 E(IMPR)=5.278 E(VDW )=37.507 E(ELEC)=30.821 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=2.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11825.496 E(kin)=2533.724 temperature=176.316 | | Etotal =-14359.220 grad(E)=21.283 E(BOND)=1172.747 E(ANGL)=786.481 | | E(DIHE)=2278.732 E(IMPR)=197.414 E(VDW )=1056.985 E(ELEC)=-19881.222 | | E(HARM)=0.000 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=21.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.580 E(kin)=29.980 temperature=2.086 | | Etotal =97.860 grad(E)=0.276 E(BOND)=33.367 E(ANGL)=21.151 | | E(DIHE)=6.359 E(IMPR)=9.456 E(VDW )=62.023 E(ELEC)=109.397 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=3.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11918.884 E(kin)=2517.095 temperature=175.159 | | Etotal =-14435.979 grad(E)=21.312 E(BOND)=1170.876 E(ANGL)=806.815 | | E(DIHE)=2279.411 E(IMPR)=197.191 E(VDW )=1152.475 E(ELEC)=-20067.355 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=18.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11933.763 E(kin)=2513.639 temperature=174.918 | | Etotal =-14447.402 grad(E)=21.035 E(BOND)=1160.381 E(ANGL)=783.139 | | E(DIHE)=2280.932 E(IMPR)=189.520 E(VDW )=1072.695 E(ELEC)=-19961.283 | | E(HARM)=0.000 E(CDIH)=7.365 E(NCS )=0.000 E(NOE )=19.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.437 E(kin)=13.778 temperature=0.959 | | Etotal =15.553 grad(E)=0.185 E(BOND)=36.802 E(ANGL)=15.896 | | E(DIHE)=5.596 E(IMPR)=7.642 E(VDW )=38.952 E(ELEC)=53.534 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=2.126 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11852.563 E(kin)=2528.703 temperature=175.966 | | Etotal =-14381.266 grad(E)=21.221 E(BOND)=1169.655 E(ANGL)=785.645 | | E(DIHE)=2279.282 E(IMPR)=195.441 E(VDW )=1060.912 E(ELEC)=-19901.237 | | E(HARM)=0.000 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=20.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.147 E(kin)=28.235 temperature=1.965 | | Etotal =93.279 grad(E)=0.278 E(BOND)=34.674 E(ANGL)=20.020 | | E(DIHE)=6.250 E(IMPR)=9.662 E(VDW )=57.539 E(ELEC)=104.375 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=3.577 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : 0.02211 -0.01000 0.03705 ang. mom. [amu A/ps] : -68854.87796 16705.11496 -429.15656 kin. ener. [Kcal/mol] : 0.56501 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-12270.194 E(kin)=2135.269 temperature=148.588 | | Etotal =-14405.463 grad(E)=21.456 E(BOND)=1161.954 E(ANGL)=837.893 | | E(DIHE)=2279.411 E(IMPR)=205.550 E(VDW )=1152.475 E(ELEC)=-20067.355 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=18.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12659.177 E(kin)=2169.261 temperature=150.954 | | Etotal =-14828.438 grad(E)=19.870 E(BOND)=1101.943 E(ANGL)=720.467 | | E(DIHE)=2273.014 E(IMPR)=186.266 E(VDW )=1088.136 E(ELEC)=-20223.778 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=17.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12506.615 E(kin)=2203.069 temperature=153.306 | | Etotal =-14709.684 grad(E)=20.128 E(BOND)=1096.126 E(ANGL)=728.199 | | E(DIHE)=2278.196 E(IMPR)=188.581 E(VDW )=1110.010 E(ELEC)=-20139.151 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=20.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.985 E(kin)=31.415 temperature=2.186 | | Etotal =105.576 grad(E)=0.375 E(BOND)=19.574 E(ANGL)=20.937 | | E(DIHE)=3.176 E(IMPR)=12.027 E(VDW )=17.694 E(ELEC)=62.802 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=2.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12710.235 E(kin)=2140.637 temperature=148.962 | | Etotal =-14850.873 grad(E)=19.826 E(BOND)=1087.265 E(ANGL)=703.598 | | E(DIHE)=2268.095 E(IMPR)=187.403 E(VDW )=1176.342 E(ELEC)=-20309.525 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=29.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12694.062 E(kin)=2161.276 temperature=150.398 | | Etotal =-14855.338 grad(E)=19.745 E(BOND)=1084.850 E(ANGL)=710.123 | | E(DIHE)=2270.581 E(IMPR)=181.636 E(VDW )=1144.499 E(ELEC)=-20276.614 | | E(HARM)=0.000 E(CDIH)=8.041 E(NCS )=0.000 E(NOE )=21.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.028 E(kin)=16.565 temperature=1.153 | | Etotal =15.837 grad(E)=0.150 E(BOND)=17.833 E(ANGL)=13.014 | | E(DIHE)=3.775 E(IMPR)=5.125 E(VDW )=24.031 E(ELEC)=25.540 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12600.338 E(kin)=2182.173 temperature=151.852 | | Etotal =-14782.511 grad(E)=19.936 E(BOND)=1090.488 E(ANGL)=719.161 | | E(DIHE)=2274.389 E(IMPR)=185.108 E(VDW )=1127.255 E(ELEC)=-20207.882 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=21.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.136 E(kin)=32.670 temperature=2.273 | | Etotal =104.892 grad(E)=0.344 E(BOND)=19.554 E(ANGL)=19.635 | | E(DIHE)=5.164 E(IMPR)=9.875 E(VDW )=27.252 E(ELEC)=83.798 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=2.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12757.599 E(kin)=2155.547 temperature=149.999 | | Etotal =-14913.146 grad(E)=19.628 E(BOND)=1067.772 E(ANGL)=695.582 | | E(DIHE)=2268.162 E(IMPR)=186.468 E(VDW )=1125.304 E(ELEC)=-20279.108 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=16.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12750.119 E(kin)=2161.682 temperature=150.426 | | Etotal =-14911.801 grad(E)=19.582 E(BOND)=1083.957 E(ANGL)=698.028 | | E(DIHE)=2272.631 E(IMPR)=175.819 E(VDW )=1171.405 E(ELEC)=-20342.381 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=20.482 | | 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)=23.291 E(kin)=15.464 temperature=1.076 | | Etotal =22.821 grad(E)=0.137 E(BOND)=14.508 E(ANGL)=9.604 | | E(DIHE)=3.902 E(IMPR)=6.426 E(VDW )=27.452 E(ELEC)=37.253 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=4.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12650.265 E(kin)=2175.343 temperature=151.377 | | Etotal =-14825.608 grad(E)=19.818 E(BOND)=1088.311 E(ANGL)=712.117 | | E(DIHE)=2273.803 E(IMPR)=182.012 E(VDW )=1141.971 E(ELEC)=-20252.715 | | E(HARM)=0.000 E(CDIH)=8.025 E(NCS )=0.000 E(NOE )=20.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.261 E(kin)=29.742 temperature=2.070 | | Etotal =105.939 grad(E)=0.336 E(BOND)=18.291 E(ANGL)=19.673 | | E(DIHE)=4.852 E(IMPR)=9.897 E(VDW )=34.344 E(ELEC)=95.729 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=3.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12784.222 E(kin)=2137.956 temperature=148.775 | | Etotal =-14922.179 grad(E)=19.501 E(BOND)=1076.876 E(ANGL)=698.476 | | E(DIHE)=2274.539 E(IMPR)=184.628 E(VDW )=1134.149 E(ELEC)=-20321.997 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=21.122 | | 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)=-12769.514 E(kin)=2158.133 temperature=150.179 | | Etotal =-14927.647 grad(E)=19.531 E(BOND)=1070.817 E(ANGL)=691.393 | | E(DIHE)=2270.829 E(IMPR)=175.510 E(VDW )=1109.065 E(ELEC)=-20274.761 | | E(HARM)=0.000 E(CDIH)=8.224 E(NCS )=0.000 E(NOE )=21.277 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.993 E(kin)=16.074 temperature=1.119 | | Etotal =17.141 grad(E)=0.159 E(BOND)=16.966 E(ANGL)=11.957 | | E(DIHE)=4.234 E(IMPR)=6.047 E(VDW )=8.287 E(ELEC)=25.069 | | E(HARM)=0.000 E(CDIH)=1.974 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12680.077 E(kin)=2171.040 temperature=151.078 | | Etotal =-14851.118 grad(E)=19.746 E(BOND)=1083.937 E(ANGL)=706.936 | | E(DIHE)=2273.059 E(IMPR)=180.386 E(VDW )=1133.745 E(ELEC)=-20258.227 | | E(HARM)=0.000 E(CDIH)=8.074 E(NCS )=0.000 E(NOE )=20.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.008 E(kin)=27.992 temperature=1.948 | | Etotal =102.191 grad(E)=0.326 E(BOND)=19.500 E(ANGL)=20.163 | | E(DIHE)=4.878 E(IMPR)=9.515 E(VDW )=33.239 E(ELEC)=84.387 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=3.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.00109 -0.00019 -0.00658 ang. mom. [amu A/ps] : 155168.88951 77796.44473 82128.85832 kin. ener. [Kcal/mol] : 0.01284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-13054.289 E(kin)=1836.253 temperature=127.780 | | Etotal =-14890.542 grad(E)=19.679 E(BOND)=1076.876 E(ANGL)=725.603 | | E(DIHE)=2274.539 E(IMPR)=189.138 E(VDW )=1134.149 E(ELEC)=-20321.997 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=21.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13471.961 E(kin)=1816.605 temperature=126.413 | | Etotal =-15288.566 grad(E)=18.218 E(BOND)=993.483 E(ANGL)=632.174 | | E(DIHE)=2265.960 E(IMPR)=162.647 E(VDW )=1182.192 E(ELEC)=-20550.530 | | E(HARM)=0.000 E(CDIH)=8.966 E(NCS )=0.000 E(NOE )=16.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13337.478 E(kin)=1846.512 temperature=128.494 | | Etotal =-15183.991 grad(E)=18.512 E(BOND)=1008.372 E(ANGL)=650.281 | | E(DIHE)=2273.053 E(IMPR)=161.147 E(VDW )=1138.328 E(ELEC)=-20442.034 | | E(HARM)=0.000 E(CDIH)=8.744 E(NCS )=0.000 E(NOE )=18.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.337 E(kin)=35.821 temperature=2.493 | | Etotal =96.618 grad(E)=0.332 E(BOND)=21.123 E(ANGL)=24.026 | | E(DIHE)=3.255 E(IMPR)=6.176 E(VDW )=11.963 E(ELEC)=65.308 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=1.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13545.394 E(kin)=1784.450 temperature=124.176 | | Etotal =-15329.844 grad(E)=18.126 E(BOND)=1010.627 E(ANGL)=621.624 | | E(DIHE)=2262.789 E(IMPR)=164.824 E(VDW )=1251.646 E(ELEC)=-20670.128 | | E(HARM)=0.000 E(CDIH)=7.621 E(NCS )=0.000 E(NOE )=21.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13525.849 E(kin)=1804.753 temperature=125.588 | | Etotal =-15330.602 grad(E)=18.036 E(BOND)=994.741 E(ANGL)=620.215 | | E(DIHE)=2274.502 E(IMPR)=157.768 E(VDW )=1229.202 E(ELEC)=-20633.872 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=19.700 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.265 E(kin)=13.738 temperature=0.956 | | Etotal =17.691 grad(E)=0.129 E(BOND)=12.465 E(ANGL)=10.106 | | E(DIHE)=4.372 E(IMPR)=6.788 E(VDW )=13.303 E(ELEC)=30.026 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=2.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13431.664 E(kin)=1825.633 temperature=127.041 | | Etotal =-15257.296 grad(E)=18.274 E(BOND)=1001.557 E(ANGL)=635.248 | | E(DIHE)=2273.778 E(IMPR)=159.458 E(VDW )=1183.765 E(ELEC)=-20537.953 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=18.909 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.681 E(kin)=34.233 temperature=2.382 | | Etotal =100.984 grad(E)=0.346 E(BOND)=18.634 E(ANGL)=23.784 | | E(DIHE)=3.922 E(IMPR)=6.706 E(VDW )=47.166 E(ELEC)=108.553 | | E(HARM)=0.000 E(CDIH)=1.646 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 | ------------------------------------------------------------------------------- NBONDS: found 643044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13574.209 E(kin)=1800.192 temperature=125.271 | | Etotal =-15374.401 grad(E)=17.614 E(BOND)=998.645 E(ANGL)=624.100 | | E(DIHE)=2279.559 E(IMPR)=157.804 E(VDW )=1204.360 E(ELEC)=-20661.832 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=15.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13551.102 E(kin)=1799.605 temperature=125.230 | | Etotal =-15350.707 grad(E)=17.976 E(BOND)=987.411 E(ANGL)=627.023 | | E(DIHE)=2268.714 E(IMPR)=156.800 E(VDW )=1219.039 E(ELEC)=-20638.666 | | E(HARM)=0.000 E(CDIH)=8.399 E(NCS )=0.000 E(NOE )=20.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.277 E(kin)=11.127 temperature=0.774 | | Etotal =17.282 grad(E)=0.136 E(BOND)=14.667 E(ANGL)=8.991 | | E(DIHE)=5.023 E(IMPR)=4.957 E(VDW )=18.355 E(ELEC)=16.336 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=1.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13471.477 E(kin)=1816.957 temperature=126.438 | | Etotal =-15288.433 grad(E)=18.175 E(BOND)=996.842 E(ANGL)=632.506 | | E(DIHE)=2272.090 E(IMPR)=158.572 E(VDW )=1195.523 E(ELEC)=-20571.524 | | E(HARM)=0.000 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=19.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.853 E(kin)=31.194 temperature=2.171 | | Etotal =94.006 grad(E)=0.325 E(BOND)=18.646 E(ANGL)=20.472 | | E(DIHE)=4.936 E(IMPR)=6.304 E(VDW )=43.265 E(ELEC)=100.989 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=2.435 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13574.574 E(kin)=1807.436 temperature=125.775 | | Etotal =-15382.009 grad(E)=17.660 E(BOND)=1001.221 E(ANGL)=634.565 | | E(DIHE)=2288.249 E(IMPR)=145.785 E(VDW )=1296.903 E(ELEC)=-20771.928 | | E(HARM)=0.000 E(CDIH)=7.526 E(NCS )=0.000 E(NOE )=15.670 | | 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)=-13576.015 E(kin)=1796.567 temperature=125.019 | | Etotal =-15372.582 grad(E)=17.931 E(BOND)=983.702 E(ANGL)=634.575 | | E(DIHE)=2282.762 E(IMPR)=154.506 E(VDW )=1239.014 E(ELEC)=-20693.855 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=19.272 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.002 E(kin)=15.229 temperature=1.060 | | Etotal =17.882 grad(E)=0.182 E(BOND)=13.503 E(ANGL)=12.475 | | E(DIHE)=3.864 E(IMPR)=6.647 E(VDW )=36.971 E(ELEC)=47.701 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=3.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13497.611 E(kin)=1811.859 temperature=126.083 | | Etotal =-15309.470 grad(E)=18.114 E(BOND)=993.557 E(ANGL)=633.023 | | E(DIHE)=2274.758 E(IMPR)=157.555 E(VDW )=1206.396 E(ELEC)=-20602.107 | | E(HARM)=0.000 E(CDIH)=7.931 E(NCS )=0.000 E(NOE )=19.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.164 E(kin)=29.423 temperature=2.048 | | Etotal =89.641 grad(E)=0.314 E(BOND)=18.404 E(ANGL)=18.816 | | E(DIHE)=6.585 E(IMPR)=6.629 E(VDW )=45.829 E(ELEC)=104.995 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=2.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : 0.00539 0.00205 -0.00517 ang. mom. [amu A/ps] : 74936.91222 1439.98217 14036.31742 kin. ener. [Kcal/mol] : 0.01728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-13950.671 E(kin)=1408.701 temperature=98.028 | | Etotal =-15359.373 grad(E)=17.777 E(BOND)=1001.221 E(ANGL)=657.202 | | E(DIHE)=2288.249 E(IMPR)=145.785 E(VDW )=1296.903 E(ELEC)=-20771.928 | | E(HARM)=0.000 E(CDIH)=7.526 E(NCS )=0.000 E(NOE )=15.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14296.197 E(kin)=1455.997 temperature=101.319 | | Etotal =-15752.194 grad(E)=16.289 E(BOND)=910.099 E(ANGL)=543.080 | | E(DIHE)=2280.145 E(IMPR)=141.084 E(VDW )=1260.356 E(ELEC)=-20910.682 | | E(HARM)=0.000 E(CDIH)=8.757 E(NCS )=0.000 E(NOE )=14.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14162.775 E(kin)=1480.080 temperature=102.995 | | Etotal =-15642.855 grad(E)=16.676 E(BOND)=916.966 E(ANGL)=573.819 | | E(DIHE)=2279.118 E(IMPR)=144.083 E(VDW )=1268.708 E(ELEC)=-20851.897 | | E(HARM)=0.000 E(CDIH)=7.311 E(NCS )=0.000 E(NOE )=19.038 | | 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)=112.059 E(kin)=27.105 temperature=1.886 | | Etotal =96.819 grad(E)=0.384 E(BOND)=23.683 E(ANGL)=29.315 | | E(DIHE)=2.500 E(IMPR)=6.573 E(VDW )=16.104 E(ELEC)=43.981 | | E(HARM)=0.000 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=2.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14325.747 E(kin)=1459.015 temperature=101.529 | | Etotal =-15784.762 grad(E)=16.062 E(BOND)=907.560 E(ANGL)=514.722 | | E(DIHE)=2272.600 E(IMPR)=154.094 E(VDW )=1312.567 E(ELEC)=-20970.380 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=18.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14313.843 E(kin)=1440.350 temperature=100.231 | | Etotal =-15754.194 grad(E)=16.287 E(BOND)=902.510 E(ANGL)=532.804 | | E(DIHE)=2275.208 E(IMPR)=145.219 E(VDW )=1297.424 E(ELEC)=-20933.221 | | E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=18.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.798 E(kin)=14.460 temperature=1.006 | | Etotal =15.513 grad(E)=0.212 E(BOND)=20.560 E(ANGL)=10.484 | | E(DIHE)=4.196 E(IMPR)=4.167 E(VDW )=18.686 E(ELEC)=24.249 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=1.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14238.309 E(kin)=1460.215 temperature=101.613 | | Etotal =-15698.524 grad(E)=16.481 E(BOND)=909.738 E(ANGL)=553.312 | | E(DIHE)=2277.163 E(IMPR)=144.651 E(VDW )=1283.066 E(ELEC)=-20892.559 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=18.772 | | 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 100 steps ----------------------- | E(kin)+E(total)=109.577 E(kin)=29.437 temperature=2.048 | | Etotal =88.918 grad(E)=0.366 E(BOND)=23.324 E(ANGL)=30.086 | | E(DIHE)=3.969 E(IMPR)=5.532 E(VDW )=22.592 E(ELEC)=53.987 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=2.277 | | 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 645515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14349.141 E(kin)=1447.802 temperature=100.749 | | Etotal =-15796.943 grad(E)=16.130 E(BOND)=900.227 E(ANGL)=533.496 | | E(DIHE)=2271.953 E(IMPR)=154.774 E(VDW )=1359.817 E(ELEC)=-21044.340 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=22.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14344.996 E(kin)=1439.817 temperature=100.193 | | Etotal =-15784.813 grad(E)=16.195 E(BOND)=906.549 E(ANGL)=536.505 | | E(DIHE)=2274.320 E(IMPR)=147.040 E(VDW )=1355.002 E(ELEC)=-21029.715 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=19.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.211 E(kin)=11.887 temperature=0.827 | | Etotal =10.698 grad(E)=0.167 E(BOND)=17.457 E(ANGL)=8.233 | | E(DIHE)=2.813 E(IMPR)=4.409 E(VDW )=15.669 E(ELEC)=26.822 | | E(HARM)=0.000 E(CDIH)=0.995 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 150 steps ----------------------------- | E(kin)+E(total)=-14273.871 E(kin)=1453.416 temperature=101.140 | | Etotal =-15727.287 grad(E)=16.386 E(BOND)=908.675 E(ANGL)=547.709 | | E(DIHE)=2276.215 E(IMPR)=145.447 E(VDW )=1307.045 E(ELEC)=-20938.277 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=18.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.680 E(kin)=26.781 temperature=1.864 | | Etotal =83.449 grad(E)=0.342 E(BOND)=21.599 E(ANGL)=26.245 | | E(DIHE)=3.864 E(IMPR)=5.306 E(VDW )=39.649 E(ELEC)=79.770 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=2.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14349.466 E(kin)=1414.244 temperature=98.414 | | Etotal =-15763.710 grad(E)=16.229 E(BOND)=908.087 E(ANGL)=555.128 | | E(DIHE)=2276.781 E(IMPR)=145.706 E(VDW )=1276.359 E(ELEC)=-20953.926 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=23.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14355.994 E(kin)=1436.303 temperature=99.949 | | Etotal =-15792.296 grad(E)=16.146 E(BOND)=900.444 E(ANGL)=537.471 | | E(DIHE)=2277.380 E(IMPR)=137.296 E(VDW )=1313.312 E(ELEC)=-20986.181 | | E(HARM)=0.000 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=21.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.796 E(kin)=10.253 temperature=0.713 | | Etotal =11.374 grad(E)=0.107 E(BOND)=14.424 E(ANGL)=11.172 | | E(DIHE)=2.718 E(IMPR)=5.423 E(VDW )=32.204 E(ELEC)=41.449 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=1.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14294.402 E(kin)=1449.138 temperature=100.842 | | Etotal =-15743.540 grad(E)=16.326 E(BOND)=906.617 E(ANGL)=545.150 | | E(DIHE)=2276.507 E(IMPR)=143.409 E(VDW )=1308.611 E(ELEC)=-20950.253 | | E(HARM)=0.000 E(CDIH)=6.948 E(NCS )=0.000 E(NOE )=19.471 | | 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 200 steps ----------------------- | E(kin)+E(total)=95.814 E(kin)=24.882 temperature=1.731 | | Etotal =77.766 grad(E)=0.318 E(BOND)=20.362 E(ANGL)=23.822 | | E(DIHE)=3.647 E(IMPR)=6.397 E(VDW )=38.022 E(ELEC)=75.048 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=2.280 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.01911 0.00262 -0.00369 ang. mom. [amu A/ps] : -17818.43173 -38641.48556 -29027.03617 kin. ener. [Kcal/mol] : 0.11114 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-14705.194 E(kin)=1058.516 temperature=73.660 | | Etotal =-15763.710 grad(E)=16.229 E(BOND)=908.087 E(ANGL)=555.128 | | E(DIHE)=2276.781 E(IMPR)=145.706 E(VDW )=1276.359 E(ELEC)=-20953.926 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=23.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15085.232 E(kin)=1092.655 temperature=76.035 | | Etotal =-16177.887 grad(E)=14.080 E(BOND)=823.404 E(ANGL)=455.188 | | E(DIHE)=2274.727 E(IMPR)=123.844 E(VDW )=1354.160 E(ELEC)=-21233.806 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=19.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14946.259 E(kin)=1124.445 temperature=78.247 | | Etotal =-16070.704 grad(E)=14.471 E(BOND)=831.171 E(ANGL)=467.196 | | E(DIHE)=2277.980 E(IMPR)=125.831 E(VDW )=1287.904 E(ELEC)=-21086.432 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=19.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.261 E(kin)=29.180 temperature=2.031 | | Etotal =98.170 grad(E)=0.465 E(BOND)=16.883 E(ANGL)=21.323 | | E(DIHE)=4.246 E(IMPR)=5.215 E(VDW )=32.063 E(ELEC)=88.966 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=1.456 | | 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 646612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15141.524 E(kin)=1077.503 temperature=74.981 | | Etotal =-16219.028 grad(E)=13.763 E(BOND)=804.310 E(ANGL)=445.733 | | E(DIHE)=2265.372 E(IMPR)=127.938 E(VDW )=1408.075 E(ELEC)=-21294.729 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=19.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15116.289 E(kin)=1083.988 temperature=75.432 | | Etotal =-16200.277 grad(E)=13.959 E(BOND)=819.633 E(ANGL)=450.049 | | E(DIHE)=2271.362 E(IMPR)=124.097 E(VDW )=1400.982 E(ELEC)=-21290.548 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=18.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.851 E(kin)=11.662 temperature=0.812 | | Etotal =17.090 grad(E)=0.211 E(BOND)=12.056 E(ANGL)=9.332 | | E(DIHE)=2.861 E(IMPR)=3.135 E(VDW )=22.818 E(ELEC)=35.808 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=1.015 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15031.274 E(kin)=1104.217 temperature=76.840 | | Etotal =-16135.491 grad(E)=14.215 E(BOND)=825.402 E(ANGL)=458.623 | | E(DIHE)=2274.671 E(IMPR)=124.964 E(VDW )=1344.443 E(ELEC)=-21188.490 | | E(HARM)=0.000 E(CDIH)=6.170 E(NCS )=0.000 E(NOE )=18.727 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.651 E(kin)=30.049 temperature=2.091 | | Etotal =95.718 grad(E)=0.442 E(BOND)=15.763 E(ANGL)=18.557 | | E(DIHE)=4.905 E(IMPR)=4.389 E(VDW )=63.016 E(ELEC)=122.533 | | E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=1.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15133.456 E(kin)=1080.943 temperature=75.220 | | Etotal =-16214.399 grad(E)=13.888 E(BOND)=801.692 E(ANGL)=459.967 | | E(DIHE)=2275.725 E(IMPR)=114.741 E(VDW )=1365.904 E(ELEC)=-21259.446 | | E(HARM)=0.000 E(CDIH)=9.317 E(NCS )=0.000 E(NOE )=17.700 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15137.897 E(kin)=1077.075 temperature=74.951 | | Etotal =-16214.972 grad(E)=13.892 E(BOND)=816.618 E(ANGL)=450.633 | | E(DIHE)=2269.216 E(IMPR)=124.199 E(VDW )=1384.322 E(ELEC)=-21284.883 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=18.320 | | 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)=3.280 E(kin)=7.743 temperature=0.539 | | Etotal =8.252 grad(E)=0.141 E(BOND)=10.449 E(ANGL)=7.530 | | E(DIHE)=3.190 E(IMPR)=4.170 E(VDW )=14.212 E(ELEC)=14.384 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=1.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15066.815 E(kin)=1095.169 temperature=76.210 | | Etotal =-16161.984 grad(E)=14.107 E(BOND)=822.474 E(ANGL)=455.959 | | E(DIHE)=2272.853 E(IMPR)=124.709 E(VDW )=1357.736 E(ELEC)=-21220.621 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=18.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.882 E(kin)=28.030 temperature=1.951 | | Etotal =86.802 grad(E)=0.400 E(BOND)=14.805 E(ANGL)=16.207 | | E(DIHE)=5.103 E(IMPR)=4.333 E(VDW )=55.390 E(ELEC)=110.197 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=1.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15116.117 E(kin)=1068.335 temperature=74.343 | | Etotal =-16184.452 grad(E)=13.963 E(BOND)=820.138 E(ANGL)=485.474 | | E(DIHE)=2274.323 E(IMPR)=120.089 E(VDW )=1327.308 E(ELEC)=-21234.095 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=16.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15129.663 E(kin)=1075.300 temperature=74.828 | | Etotal =-16204.963 grad(E)=13.909 E(BOND)=813.104 E(ANGL)=463.941 | | E(DIHE)=2272.767 E(IMPR)=122.386 E(VDW )=1355.156 E(ELEC)=-21256.538 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=18.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.912 E(kin)=8.342 temperature=0.581 | | Etotal =11.458 grad(E)=0.106 E(BOND)=10.149 E(ANGL)=9.756 | | E(DIHE)=3.345 E(IMPR)=4.337 E(VDW )=22.608 E(ELEC)=27.075 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=1.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15082.527 E(kin)=1090.202 temperature=75.865 | | Etotal =-16172.729 grad(E)=14.058 E(BOND)=820.132 E(ANGL)=457.955 | | E(DIHE)=2272.831 E(IMPR)=124.128 E(VDW )=1357.091 E(ELEC)=-21229.600 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=18.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.036 E(kin)=26.089 temperature=1.816 | | Etotal =77.653 grad(E)=0.361 E(BOND)=14.374 E(ANGL)=15.256 | | E(DIHE)=4.726 E(IMPR)=4.449 E(VDW )=49.296 E(ELEC)=97.635 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=1.429 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.00217 -0.00178 0.00382 ang. mom. [amu A/ps] : -36112.50058 -12208.15781 -7689.05249 kin. ener. [Kcal/mol] : 0.00646 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-15454.327 E(kin)=730.125 temperature=50.808 | | Etotal =-16184.452 grad(E)=13.963 E(BOND)=820.138 E(ANGL)=485.474 | | E(DIHE)=2274.323 E(IMPR)=120.089 E(VDW )=1327.308 E(ELEC)=-21234.095 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=16.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15863.971 E(kin)=732.416 temperature=50.967 | | Etotal =-16596.387 grad(E)=11.404 E(BOND)=729.845 E(ANGL)=378.487 | | E(DIHE)=2265.847 E(IMPR)=98.498 E(VDW )=1392.750 E(ELEC)=-21483.774 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=15.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15715.698 E(kin)=768.119 temperature=53.452 | | Etotal =-16483.817 grad(E)=11.981 E(BOND)=739.316 E(ANGL)=400.161 | | E(DIHE)=2267.816 E(IMPR)=106.187 E(VDW )=1336.157 E(ELEC)=-21357.414 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=18.366 | | 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 50 steps ----------------------- | E(kin)+E(total)=125.216 E(kin)=28.212 temperature=1.963 | | Etotal =102.489 grad(E)=0.527 E(BOND)=16.706 E(ANGL)=25.040 | | E(DIHE)=3.216 E(IMPR)=6.479 E(VDW )=29.731 E(ELEC)=86.957 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=1.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15912.157 E(kin)=725.870 temperature=50.512 | | Etotal =-16638.027 grad(E)=11.111 E(BOND)=730.668 E(ANGL)=355.204 | | E(DIHE)=2264.735 E(IMPR)=101.943 E(VDW )=1494.349 E(ELEC)=-21608.599 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=19.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15887.120 E(kin)=724.093 temperature=50.388 | | Etotal =-16611.214 grad(E)=11.348 E(BOND)=731.809 E(ANGL)=372.113 | | E(DIHE)=2263.695 E(IMPR)=100.415 E(VDW )=1456.600 E(ELEC)=-21559.000 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=17.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.976 E(kin)=8.952 temperature=0.623 | | Etotal =16.204 grad(E)=0.174 E(BOND)=12.686 E(ANGL)=8.442 | | E(DIHE)=2.117 E(IMPR)=3.091 E(VDW )=31.792 E(ELEC)=44.755 | | E(HARM)=0.000 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=0.950 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15801.409 E(kin)=746.106 temperature=51.920 | | Etotal =-16547.515 grad(E)=11.664 E(BOND)=735.563 E(ANGL)=386.137 | | E(DIHE)=2265.756 E(IMPR)=103.301 E(VDW )=1396.378 E(ELEC)=-21458.207 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=18.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.572 E(kin)=30.374 temperature=2.114 | | Etotal =97.163 grad(E)=0.504 E(BOND)=15.300 E(ANGL)=23.363 | | E(DIHE)=3.414 E(IMPR)=5.839 E(VDW )=67.631 E(ELEC)=122.235 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=1.192 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15909.405 E(kin)=721.921 temperature=50.237 | | Etotal =-16631.327 grad(E)=11.301 E(BOND)=715.951 E(ANGL)=377.523 | | E(DIHE)=2265.142 E(IMPR)=105.206 E(VDW )=1463.939 E(ELEC)=-21585.504 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=21.243 | | 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)=-15915.738 E(kin)=718.277 temperature=49.983 | | Etotal =-16634.015 grad(E)=11.246 E(BOND)=729.632 E(ANGL)=370.794 | | E(DIHE)=2264.989 E(IMPR)=100.815 E(VDW )=1480.002 E(ELEC)=-21603.844 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=18.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.096 E(kin)=6.394 temperature=0.445 | | Etotal =6.834 grad(E)=0.096 E(BOND)=8.955 E(ANGL)=6.754 | | E(DIHE)=1.181 E(IMPR)=2.466 E(VDW )=14.337 E(ELEC)=16.671 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=1.417 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15839.519 E(kin)=736.830 temperature=51.274 | | Etotal =-16576.349 grad(E)=11.525 E(BOND)=733.586 E(ANGL)=381.023 | | E(DIHE)=2265.500 E(IMPR)=102.472 E(VDW )=1424.253 E(ELEC)=-21506.752 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=18.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.403 E(kin)=28.298 temperature=1.969 | | Etotal =89.287 grad(E)=0.460 E(BOND)=13.806 E(ANGL)=20.770 | | E(DIHE)=2.893 E(IMPR)=5.112 E(VDW )=68.351 E(ELEC)=121.520 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=1.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15879.048 E(kin)=706.829 temperature=49.187 | | Etotal =-16585.878 grad(E)=11.411 E(BOND)=731.741 E(ANGL)=378.634 | | E(DIHE)=2271.623 E(IMPR)=98.034 E(VDW )=1389.031 E(ELEC)=-21477.935 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=16.457 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15899.006 E(kin)=714.418 temperature=49.715 | | Etotal =-16613.424 grad(E)=11.314 E(BOND)=726.837 E(ANGL)=375.784 | | E(DIHE)=2269.152 E(IMPR)=100.917 E(VDW )=1411.723 E(ELEC)=-21521.901 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=17.995 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.704 E(kin)=5.560 temperature=0.387 | | Etotal =13.411 grad(E)=0.085 E(BOND)=8.472 E(ANGL)=6.355 | | E(DIHE)=3.640 E(IMPR)=2.328 E(VDW )=26.173 E(ELEC)=39.374 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=1.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15854.391 E(kin)=731.227 temperature=50.884 | | Etotal =-16585.617 grad(E)=11.472 E(BOND)=731.898 E(ANGL)=379.713 | | E(DIHE)=2266.413 E(IMPR)=102.084 E(VDW )=1421.120 E(ELEC)=-21510.540 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=18.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.509 E(kin)=26.504 temperature=1.844 | | Etotal =79.258 grad(E)=0.411 E(BOND)=13.017 E(ANGL)=18.406 | | E(DIHE)=3.477 E(IMPR)=4.627 E(VDW )=60.865 E(ELEC)=107.265 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=1.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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 4821 SELRPN: 849 atoms have been selected out of 4821 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 4821 SELRPN: 849 atoms have been selected out of 4821 SELRPN: 849 atoms have been selected out of 4821 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 SELRPN: 4821 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 SELRPN: 5 atoms have been selected out of 4821 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 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 SELRPN: 7 atoms have been selected out of 4821 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 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 SELRPN: 6 atoms have been selected out of 4821 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 95 atoms have been selected out of 4821 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 SELRPN: 102 atoms have been selected out of 4821 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4821 atoms have been selected out of 4821 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= 14463 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 velocity [A/ps] : -0.00084 -0.01060 -0.00493 ang. mom. [amu A/ps] : 61588.19304 41640.02486 24196.06568 kin. ener. [Kcal/mol] : 0.03960 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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)=-16226.342 E(kin)=359.535 temperature=25.019 | | Etotal =-16585.878 grad(E)=11.411 E(BOND)=731.741 E(ANGL)=378.634 | | E(DIHE)=2271.623 E(IMPR)=98.034 E(VDW )=1389.031 E(ELEC)=-21477.935 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=16.457 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16623.851 E(kin)=378.473 temperature=26.337 | | Etotal =-17002.324 grad(E)=7.884 E(BOND)=642.972 E(ANGL)=299.398 | | E(DIHE)=2261.088 E(IMPR)=83.252 E(VDW )=1452.049 E(ELEC)=-21762.686 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=17.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16480.504 E(kin)=407.760 temperature=28.375 | | Etotal =-16888.265 grad(E)=8.647 E(BOND)=653.447 E(ANGL)=316.782 | | E(DIHE)=2263.930 E(IMPR)=85.952 E(VDW )=1387.182 E(ELEC)=-21617.427 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=16.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.230 E(kin)=27.719 temperature=1.929 | | Etotal =99.038 grad(E)=0.707 E(BOND)=13.699 E(ANGL)=16.694 | | E(DIHE)=2.858 E(IMPR)=3.275 E(VDW )=31.302 E(ELEC)=89.618 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=0.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16674.081 E(kin)=362.176 temperature=25.203 | | Etotal =-17036.257 grad(E)=7.472 E(BOND)=651.464 E(ANGL)=288.486 | | E(DIHE)=2259.876 E(IMPR)=81.782 E(VDW )=1531.179 E(ELEC)=-21871.182 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=17.935 | | 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)=-16651.400 E(kin)=364.874 temperature=25.391 | | Etotal =-17016.274 grad(E)=7.787 E(BOND)=641.836 E(ANGL)=297.825 | | E(DIHE)=2260.588 E(IMPR)=80.902 E(VDW )=1495.547 E(ELEC)=-21815.349 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=17.737 | | 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)=12.694 E(kin)=7.282 temperature=0.507 | | Etotal =14.026 grad(E)=0.233 E(BOND)=6.571 E(ANGL)=5.795 | | E(DIHE)=1.592 E(IMPR)=1.446 E(VDW )=25.561 E(ELEC)=33.947 | | E(HARM)=0.000 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=0.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16565.952 E(kin)=386.317 temperature=26.883 | | Etotal =-16952.269 grad(E)=8.217 E(BOND)=647.642 E(ANGL)=307.303 | | E(DIHE)=2262.259 E(IMPR)=83.427 E(VDW )=1441.365 E(ELEC)=-21716.388 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=17.266 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.368 E(kin)=29.504 temperature=2.053 | | Etotal =95.390 grad(E)=0.680 E(BOND)=12.212 E(ANGL)=15.684 | | E(DIHE)=2.854 E(IMPR)=3.575 E(VDW )=61.256 E(ELEC)=119.938 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=0.786 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16664.922 E(kin)=363.695 temperature=25.309 | | Etotal =-17028.617 grad(E)=7.609 E(BOND)=638.147 E(ANGL)=291.697 | | E(DIHE)=2262.674 E(IMPR)=73.704 E(VDW )=1504.299 E(ELEC)=-21819.332 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=15.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16670.598 E(kin)=358.261 temperature=24.931 | | Etotal =-17028.860 grad(E)=7.689 E(BOND)=640.599 E(ANGL)=292.388 | | E(DIHE)=2259.770 E(IMPR)=77.997 E(VDW )=1526.736 E(ELEC)=-21848.347 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=17.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.570 E(kin)=5.617 temperature=0.391 | | Etotal =7.200 grad(E)=0.154 E(BOND)=5.874 E(ANGL)=3.738 | | E(DIHE)=1.906 E(IMPR)=2.343 E(VDW )=10.020 E(ELEC)=17.081 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16600.834 E(kin)=376.965 temperature=26.232 | | Etotal =-16977.799 grad(E)=8.041 E(BOND)=645.294 E(ANGL)=302.332 | | E(DIHE)=2261.429 E(IMPR)=81.617 E(VDW )=1469.822 E(ELEC)=-21760.374 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=17.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.728 E(kin)=27.672 temperature=1.926 | | Etotal =85.948 grad(E)=0.615 E(BOND)=11.043 E(ANGL)=14.768 | | E(DIHE)=2.832 E(IMPR)=4.112 E(VDW )=64.456 E(ELEC)=116.434 | | E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=1.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16635.984 E(kin)=351.643 temperature=24.470 | | Etotal =-16987.627 grad(E)=8.069 E(BOND)=651.366 E(ANGL)=310.335 | | E(DIHE)=2267.110 E(IMPR)=78.831 E(VDW )=1449.616 E(ELEC)=-21763.904 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=14.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16653.273 E(kin)=355.592 temperature=24.745 | | Etotal =-17008.866 grad(E)=7.784 E(BOND)=637.347 E(ANGL)=296.214 | | E(DIHE)=2264.216 E(IMPR)=78.388 E(VDW )=1475.070 E(ELEC)=-21780.727 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=16.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.883 E(kin)=3.377 temperature=0.235 | | Etotal =10.394 grad(E)=0.088 E(BOND)=5.762 E(ANGL)=6.037 | | E(DIHE)=1.749 E(IMPR)=2.025 E(VDW )=18.689 E(ELEC)=22.824 | | E(HARM)=0.000 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=0.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16613.944 E(kin)=371.622 temperature=25.860 | | Etotal =-16985.566 grad(E)=7.977 E(BOND)=643.307 E(ANGL)=300.802 | | E(DIHE)=2262.126 E(IMPR)=80.810 E(VDW )=1471.134 E(ELEC)=-21765.462 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=16.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.645 E(kin)=25.745 temperature=1.792 | | Etotal =75.817 grad(E)=0.546 E(BOND)=10.564 E(ANGL)=13.405 | | E(DIHE)=2.869 E(IMPR)=3.957 E(VDW )=56.643 E(ELEC)=101.861 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=1.155 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.64426 -22.46894 9.30489 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= 14463 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16987.627 grad(E)=8.069 E(BOND)=651.366 E(ANGL)=310.335 | | E(DIHE)=2267.110 E(IMPR)=78.831 E(VDW )=1449.616 E(ELEC)=-21763.904 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=14.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16995.542 grad(E)=7.765 E(BOND)=647.594 E(ANGL)=306.965 | | E(DIHE)=2267.049 E(IMPR)=78.029 E(VDW )=1449.531 E(ELEC)=-21763.736 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=14.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17053.000 grad(E)=5.367 E(BOND)=618.593 E(ANGL)=282.749 | | E(DIHE)=2266.550 E(IMPR)=73.334 E(VDW )=1448.855 E(ELEC)=-21762.228 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=14.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17093.911 grad(E)=5.099 E(BOND)=588.699 E(ANGL)=266.940 | | E(DIHE)=2265.849 E(IMPR)=76.404 E(VDW )=1448.058 E(ELEC)=-21759.492 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=14.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17100.964 grad(E)=8.390 E(BOND)=568.724 E(ANGL)=263.212 | | E(DIHE)=2265.176 E(IMPR)=94.075 E(VDW )=1446.505 E(ELEC)=-21758.384 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=15.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17117.055 grad(E)=3.947 E(BOND)=575.175 E(ANGL)=263.814 | | E(DIHE)=2265.453 E(IMPR)=70.575 E(VDW )=1447.144 E(ELEC)=-21758.888 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=14.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17139.138 grad(E)=2.578 E(BOND)=564.754 E(ANGL)=257.915 | | E(DIHE)=2265.020 E(IMPR)=67.322 E(VDW )=1445.992 E(ELEC)=-21759.668 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=15.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.103 grad(E)=2.658 E(BOND)=559.799 E(ANGL)=253.864 | | E(DIHE)=2264.480 E(IMPR)=67.596 E(VDW )=1444.546 E(ELEC)=-21760.807 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=15.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17156.575 grad(E)=5.087 E(BOND)=556.756 E(ANGL)=250.714 | | E(DIHE)=2263.416 E(IMPR)=74.762 E(VDW )=1442.590 E(ELEC)=-21764.301 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=15.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17160.487 grad(E)=2.910 E(BOND)=557.130 E(ANGL)=251.356 | | E(DIHE)=2263.811 E(IMPR)=67.380 E(VDW )=1443.324 E(ELEC)=-21762.930 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=15.112 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.487 grad(E)=2.043 E(BOND)=554.824 E(ANGL)=248.605 | | E(DIHE)=2263.147 E(IMPR)=65.263 E(VDW )=1441.984 E(ELEC)=-21765.906 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=15.132 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17173.494 grad(E)=2.599 E(BOND)=554.903 E(ANGL)=248.149 | | E(DIHE)=2262.908 E(IMPR)=66.401 E(VDW )=1441.510 E(ELEC)=-21767.052 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=15.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17187.325 grad(E)=1.844 E(BOND)=552.962 E(ANGL)=244.025 | | E(DIHE)=2262.529 E(IMPR)=64.527 E(VDW )=1439.833 E(ELEC)=-21770.873 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=15.230 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17189.059 grad(E)=2.442 E(BOND)=553.442 E(ANGL)=242.977 | | E(DIHE)=2262.391 E(IMPR)=66.108 E(VDW )=1439.112 E(ELEC)=-21772.778 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=15.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17197.220 grad(E)=3.645 E(BOND)=554.383 E(ANGL)=239.751 | | E(DIHE)=2261.902 E(IMPR)=70.118 E(VDW )=1437.192 E(ELEC)=-21780.243 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=15.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17198.833 grad(E)=2.494 E(BOND)=553.288 E(ANGL)=240.166 | | E(DIHE)=2262.028 E(IMPR)=66.452 E(VDW )=1437.674 E(ELEC)=-21778.095 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=15.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.955 grad(E)=2.084 E(BOND)=554.264 E(ANGL)=237.681 | | E(DIHE)=2261.723 E(IMPR)=65.032 E(VDW )=1435.963 E(ELEC)=-21785.358 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=15.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17211.696 grad(E)=2.626 E(BOND)=555.357 E(ANGL)=237.396 | | E(DIHE)=2261.652 E(IMPR)=66.244 E(VDW )=1435.513 E(ELEC)=-21787.645 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=15.718 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17224.541 grad(E)=2.774 E(BOND)=557.026 E(ANGL)=236.250 | | E(DIHE)=2261.364 E(IMPR)=65.854 E(VDW )=1433.617 E(ELEC)=-21798.695 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=15.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17224.541 grad(E)=2.769 E(BOND)=557.019 E(ANGL)=236.248 | | E(DIHE)=2261.364 E(IMPR)=65.843 E(VDW )=1433.619 E(ELEC)=-21798.677 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=15.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17234.224 grad(E)=3.042 E(BOND)=558.851 E(ANGL)=235.326 | | E(DIHE)=2260.981 E(IMPR)=67.042 E(VDW )=1432.790 E(ELEC)=-21809.470 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=16.163 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17234.848 grad(E)=2.380 E(BOND)=557.936 E(ANGL)=235.218 | | E(DIHE)=2261.041 E(IMPR)=65.222 E(VDW )=1432.876 E(ELEC)=-21807.347 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=16.120 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17244.359 grad(E)=1.488 E(BOND)=557.658 E(ANGL)=233.394 | | E(DIHE)=2260.891 E(IMPR)=63.267 E(VDW )=1433.058 E(ELEC)=-21812.818 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=16.168 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17244.993 grad(E)=1.818 E(BOND)=558.393 E(ANGL)=233.207 | | E(DIHE)=2260.853 E(IMPR)=63.777 E(VDW )=1433.207 E(ELEC)=-21814.634 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=16.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17249.400 grad(E)=2.593 E(BOND)=557.648 E(ANGL)=231.920 | | E(DIHE)=2260.840 E(IMPR)=64.377 E(VDW )=1433.544 E(ELEC)=-21817.940 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=16.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17249.709 grad(E)=2.031 E(BOND)=557.595 E(ANGL)=232.056 | | E(DIHE)=2260.838 E(IMPR)=63.409 E(VDW )=1433.453 E(ELEC)=-21817.268 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=16.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17255.550 grad(E)=1.476 E(BOND)=556.500 E(ANGL)=230.968 | | E(DIHE)=2260.644 E(IMPR)=62.357 E(VDW )=1433.674 E(ELEC)=-21819.918 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=16.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17255.901 grad(E)=1.830 E(BOND)=556.492 E(ANGL)=230.831 | | E(DIHE)=2260.588 E(IMPR)=62.914 E(VDW )=1433.781 E(ELEC)=-21820.745 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=16.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17263.026 grad(E)=1.331 E(BOND)=554.883 E(ANGL)=229.946 | | E(DIHE)=2260.206 E(IMPR)=62.242 E(VDW )=1434.049 E(ELEC)=-21824.566 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=16.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17264.533 grad(E)=1.870 E(BOND)=554.725 E(ANGL)=230.032 | | E(DIHE)=2259.959 E(IMPR)=63.452 E(VDW )=1434.382 E(ELEC)=-21827.303 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=15.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17269.764 grad(E)=2.547 E(BOND)=553.600 E(ANGL)=230.011 | | E(DIHE)=2260.270 E(IMPR)=65.459 E(VDW )=1435.681 E(ELEC)=-21834.761 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=15.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17270.725 grad(E)=1.749 E(BOND)=553.315 E(ANGL)=229.708 | | E(DIHE)=2260.167 E(IMPR)=63.466 E(VDW )=1435.241 E(ELEC)=-21832.655 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=15.847 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17275.016 grad(E)=1.772 E(BOND)=552.460 E(ANGL)=229.490 | | E(DIHE)=2260.556 E(IMPR)=63.363 E(VDW )=1436.097 E(ELEC)=-21836.813 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=15.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17275.210 grad(E)=1.436 E(BOND)=552.379 E(ANGL)=229.411 | | E(DIHE)=2260.485 E(IMPR)=62.827 E(VDW )=1435.929 E(ELEC)=-21836.100 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=15.718 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17278.948 grad(E)=1.267 E(BOND)=551.374 E(ANGL)=229.084 | | E(DIHE)=2260.521 E(IMPR)=62.129 E(VDW )=1436.432 E(ELEC)=-21838.220 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=15.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17279.171 grad(E)=1.600 E(BOND)=551.276 E(ANGL)=229.110 | | E(DIHE)=2260.538 E(IMPR)=62.473 E(VDW )=1436.609 E(ELEC)=-21838.877 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=15.576 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17283.153 grad(E)=1.708 E(BOND)=550.728 E(ANGL)=228.760 | | E(DIHE)=2260.642 E(IMPR)=62.416 E(VDW )=1437.452 E(ELEC)=-21842.707 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=15.428 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17283.153 grad(E)=1.717 E(BOND)=550.729 E(ANGL)=228.760 | | E(DIHE)=2260.642 E(IMPR)=62.430 E(VDW )=1437.457 E(ELEC)=-21842.728 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=15.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.588 grad(E)=1.159 E(BOND)=551.121 E(ANGL)=228.227 | | E(DIHE)=2260.866 E(IMPR)=61.468 E(VDW )=1438.665 E(ELEC)=-21848.307 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=15.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17289.422 grad(E)=1.534 E(BOND)=551.996 E(ANGL)=228.385 | | E(DIHE)=2261.013 E(IMPR)=61.947 E(VDW )=1439.451 E(ELEC)=-21851.496 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=15.202 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17292.336 grad(E)=2.628 E(BOND)=553.741 E(ANGL)=227.660 | | E(DIHE)=2261.268 E(IMPR)=64.500 E(VDW )=1441.396 E(ELEC)=-21860.036 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=15.081 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17292.953 grad(E)=1.798 E(BOND)=552.986 E(ANGL)=227.725 | | E(DIHE)=2261.187 E(IMPR)=62.713 E(VDW )=1440.787 E(ELEC)=-21857.525 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=15.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.362 grad(E)=1.069 E(BOND)=554.377 E(ANGL)=227.179 | | E(DIHE)=2261.274 E(IMPR)=62.039 E(VDW )=1442.313 E(ELEC)=-21863.655 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=15.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17297.653 grad(E)=1.291 E(BOND)=555.177 E(ANGL)=227.197 | | E(DIHE)=2261.310 E(IMPR)=62.385 E(VDW )=1442.856 E(ELEC)=-21865.677 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=15.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17301.224 grad(E)=0.950 E(BOND)=554.931 E(ANGL)=226.660 | | E(DIHE)=2260.985 E(IMPR)=61.955 E(VDW )=1443.898 E(ELEC)=-21868.787 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=15.088 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-17302.248 grad(E)=1.382 E(BOND)=555.432 E(ANGL)=226.620 | | E(DIHE)=2260.717 E(IMPR)=62.443 E(VDW )=1444.905 E(ELEC)=-21871.555 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=15.126 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17304.774 grad(E)=2.024 E(BOND)=556.417 E(ANGL)=226.596 | | E(DIHE)=2260.142 E(IMPR)=63.480 E(VDW )=1447.201 E(ELEC)=-21877.872 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=15.247 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17305.417 grad(E)=1.329 E(BOND)=555.821 E(ANGL)=226.428 | | E(DIHE)=2260.312 E(IMPR)=62.253 E(VDW )=1446.453 E(ELEC)=-21875.917 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=15.208 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17308.545 grad(E)=1.107 E(BOND)=556.210 E(ANGL)=226.457 | | E(DIHE)=2260.306 E(IMPR)=61.890 E(VDW )=1447.909 E(ELEC)=-21880.608 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=15.290 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17308.558 grad(E)=1.181 E(BOND)=556.290 E(ANGL)=226.492 | | E(DIHE)=2260.308 E(IMPR)=61.975 E(VDW )=1448.016 E(ELEC)=-21880.936 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=15.296 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17311.651 grad(E)=1.036 E(BOND)=556.351 E(ANGL)=226.722 | | E(DIHE)=2260.125 E(IMPR)=61.548 E(VDW )=1449.322 E(ELEC)=-21885.024 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=15.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17311.855 grad(E)=1.323 E(BOND)=556.579 E(ANGL)=226.944 | | E(DIHE)=2260.077 E(IMPR)=61.829 E(VDW )=1449.778 E(ELEC)=-21886.374 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=15.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17314.341 grad(E)=1.755 E(BOND)=555.912 E(ANGL)=227.074 | | E(DIHE)=2259.833 E(IMPR)=62.386 E(VDW )=1451.531 E(ELEC)=-21890.435 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=15.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-17314.501 grad(E)=1.384 E(BOND)=555.931 E(ANGL)=226.967 | | E(DIHE)=2259.878 E(IMPR)=61.844 E(VDW )=1451.170 E(ELEC)=-21889.636 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=15.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17317.616 grad(E)=0.879 E(BOND)=554.904 E(ANGL)=226.581 | | E(DIHE)=2259.829 E(IMPR)=61.117 E(VDW )=1452.618 E(ELEC)=-21892.064 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=15.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17317.718 grad(E)=1.026 E(BOND)=554.845 E(ANGL)=226.602 | | E(DIHE)=2259.824 E(IMPR)=61.234 E(VDW )=1452.947 E(ELEC)=-21892.586 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=15.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17320.049 grad(E)=0.813 E(BOND)=554.070 E(ANGL)=225.959 | | E(DIHE)=2259.902 E(IMPR)=60.893 E(VDW )=1453.964 E(ELEC)=-21894.334 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=15.628 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17320.312 grad(E)=1.092 E(BOND)=553.967 E(ANGL)=225.832 | | E(DIHE)=2259.944 E(IMPR)=61.085 E(VDW )=1454.460 E(ELEC)=-21895.148 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=15.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17321.010 grad(E)=2.006 E(BOND)=554.309 E(ANGL)=225.653 | | E(DIHE)=2260.093 E(IMPR)=61.815 E(VDW )=1456.322 E(ELEC)=-21898.943 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=15.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17321.811 grad(E)=1.063 E(BOND)=553.984 E(ANGL)=225.622 | | E(DIHE)=2260.024 E(IMPR)=60.725 E(VDW )=1455.520 E(ELEC)=-21897.343 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=15.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17323.696 grad(E)=0.804 E(BOND)=554.344 E(ANGL)=225.697 | | E(DIHE)=2260.045 E(IMPR)=60.215 E(VDW )=1456.543 E(ELEC)=-21900.239 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=15.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17323.927 grad(E)=1.080 E(BOND)=554.698 E(ANGL)=225.851 | | E(DIHE)=2260.060 E(IMPR)=60.342 E(VDW )=1457.066 E(ELEC)=-21901.670 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=15.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17325.801 grad(E)=1.308 E(BOND)=555.616 E(ANGL)=225.926 | | E(DIHE)=2259.769 E(IMPR)=60.545 E(VDW )=1458.639 E(ELEC)=-21906.015 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=15.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17325.826 grad(E)=1.169 E(BOND)=555.477 E(ANGL)=225.891 | | E(DIHE)=2259.797 E(IMPR)=60.387 E(VDW )=1458.473 E(ELEC)=-21905.569 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=15.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17327.852 grad(E)=0.935 E(BOND)=555.849 E(ANGL)=225.222 | | E(DIHE)=2259.464 E(IMPR)=60.641 E(VDW )=1459.923 E(ELEC)=-21908.672 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=15.876 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17327.861 grad(E)=0.998 E(BOND)=555.903 E(ANGL)=225.199 | | E(DIHE)=2259.441 E(IMPR)=60.738 E(VDW )=1460.030 E(ELEC)=-21908.894 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=15.876 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17329.810 grad(E)=0.688 E(BOND)=555.985 E(ANGL)=224.480 | | E(DIHE)=2259.441 E(IMPR)=60.494 E(VDW )=1461.231 E(ELEC)=-21911.103 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=15.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17330.032 grad(E)=0.894 E(BOND)=556.225 E(ANGL)=224.276 | | E(DIHE)=2259.447 E(IMPR)=60.702 E(VDW )=1461.814 E(ELEC)=-21912.137 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=15.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17332.059 grad(E)=0.886 E(BOND)=556.628 E(ANGL)=224.241 | | E(DIHE)=2259.264 E(IMPR)=60.565 E(VDW )=1463.373 E(ELEC)=-21915.671 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=15.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17332.112 grad(E)=1.042 E(BOND)=556.805 E(ANGL)=224.294 | | E(DIHE)=2259.231 E(IMPR)=60.695 E(VDW )=1463.680 E(ELEC)=-21916.344 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=15.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17333.448 grad(E)=1.386 E(BOND)=557.779 E(ANGL)=224.965 | | E(DIHE)=2258.988 E(IMPR)=60.888 E(VDW )=1465.592 E(ELEC)=-21921.091 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=15.576 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-17333.645 grad(E)=0.983 E(BOND)=557.434 E(ANGL)=224.724 | | E(DIHE)=2259.050 E(IMPR)=60.461 E(VDW )=1465.076 E(ELEC)=-21919.842 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=15.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17335.380 grad(E)=0.803 E(BOND)=557.535 E(ANGL)=224.875 | | E(DIHE)=2258.903 E(IMPR)=60.227 E(VDW )=1466.376 E(ELEC)=-21922.676 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=15.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17335.519 grad(E)=1.040 E(BOND)=557.710 E(ANGL)=225.018 | | E(DIHE)=2258.853 E(IMPR)=60.399 E(VDW )=1466.877 E(ELEC)=-21923.732 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=15.489 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17336.516 grad(E)=1.412 E(BOND)=557.445 E(ANGL)=224.946 | | E(DIHE)=2258.759 E(IMPR)=60.778 E(VDW )=1468.841 E(ELEC)=-21926.524 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=15.366 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17336.796 grad(E)=0.903 E(BOND)=557.440 E(ANGL)=224.905 | | E(DIHE)=2258.786 E(IMPR)=60.233 E(VDW )=1468.203 E(ELEC)=-21925.637 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=15.404 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17338.223 grad(E)=0.632 E(BOND)=556.726 E(ANGL)=224.466 | | E(DIHE)=2258.704 E(IMPR)=60.099 E(VDW )=1469.261 E(ELEC)=-21926.648 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17338.665 grad(E)=0.883 E(BOND)=556.321 E(ANGL)=224.239 | | E(DIHE)=2258.635 E(IMPR)=60.374 E(VDW )=1470.291 E(ELEC)=-21927.599 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=15.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17339.423 grad(E)=1.590 E(BOND)=556.097 E(ANGL)=223.953 | | E(DIHE)=2258.435 E(IMPR)=61.278 E(VDW )=1472.399 E(ELEC)=-21930.567 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=15.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17339.801 grad(E)=0.955 E(BOND)=556.073 E(ANGL)=223.990 | | E(DIHE)=2258.505 E(IMPR)=60.486 E(VDW )=1471.615 E(ELEC)=-21929.484 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=15.165 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17341.185 grad(E)=0.619 E(BOND)=556.266 E(ANGL)=223.965 | | E(DIHE)=2258.567 E(IMPR)=60.056 E(VDW )=1473.033 E(ELEC)=-21932.073 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=15.093 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17341.255 grad(E)=0.745 E(BOND)=556.404 E(ANGL)=224.013 | | E(DIHE)=2258.587 E(IMPR)=60.101 E(VDW )=1473.437 E(ELEC)=-21932.794 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=15.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17342.481 grad(E)=0.552 E(BOND)=556.444 E(ANGL)=224.160 | | E(DIHE)=2258.628 E(IMPR)=59.763 E(VDW )=1474.602 E(ELEC)=-21935.051 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=15.044 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17342.700 grad(E)=0.768 E(BOND)=556.635 E(ANGL)=224.357 | | E(DIHE)=2258.662 E(IMPR)=59.810 E(VDW )=1475.359 E(ELEC)=-21936.485 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=15.027 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17343.932 grad(E)=1.002 E(BOND)=556.441 E(ANGL)=224.548 | | E(DIHE)=2258.546 E(IMPR)=59.792 E(VDW )=1477.213 E(ELEC)=-21939.441 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=15.016 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17343.959 grad(E)=0.868 E(BOND)=556.423 E(ANGL)=224.497 | | E(DIHE)=2258.560 E(IMPR)=59.685 E(VDW )=1476.970 E(ELEC)=-21939.062 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=15.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17345.262 grad(E)=0.766 E(BOND)=556.516 E(ANGL)=224.316 | | E(DIHE)=2258.579 E(IMPR)=59.537 E(VDW )=1478.569 E(ELEC)=-21941.823 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=15.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17345.263 grad(E)=0.793 E(BOND)=556.529 E(ANGL)=224.317 | | E(DIHE)=2258.580 E(IMPR)=59.558 E(VDW )=1478.627 E(ELEC)=-21941.920 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=15.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17346.587 grad(E)=0.679 E(BOND)=557.240 E(ANGL)=223.926 | | E(DIHE)=2258.545 E(IMPR)=59.699 E(VDW )=1480.179 E(ELEC)=-21945.318 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=15.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17346.652 grad(E)=0.838 E(BOND)=557.517 E(ANGL)=223.869 | | E(DIHE)=2258.538 E(IMPR)=59.890 E(VDW )=1480.615 E(ELEC)=-21946.252 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=15.072 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17347.181 grad(E)=1.413 E(BOND)=558.830 E(ANGL)=223.716 | | E(DIHE)=2258.502 E(IMPR)=60.922 E(VDW )=1482.740 E(ELEC)=-21951.121 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=15.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17347.510 grad(E)=0.812 E(BOND)=558.252 E(ANGL)=223.722 | | E(DIHE)=2258.514 E(IMPR)=60.140 E(VDW )=1481.918 E(ELEC)=-21949.262 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=15.108 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17348.633 grad(E)=0.547 E(BOND)=558.679 E(ANGL)=223.771 | | E(DIHE)=2258.516 E(IMPR)=59.968 E(VDW )=1483.159 E(ELEC)=-21951.934 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=15.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17348.840 grad(E)=0.732 E(BOND)=559.120 E(ANGL)=223.899 | | E(DIHE)=2258.523 E(IMPR)=60.095 E(VDW )=1483.984 E(ELEC)=-21953.675 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=15.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17349.814 grad(E)=1.029 E(BOND)=559.070 E(ANGL)=223.819 | | E(DIHE)=2258.486 E(IMPR)=60.044 E(VDW )=1485.658 E(ELEC)=-21956.196 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=15.227 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17349.824 grad(E)=0.933 E(BOND)=559.056 E(ANGL)=223.814 | | E(DIHE)=2258.489 E(IMPR)=59.986 E(VDW )=1485.504 E(ELEC)=-21955.969 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=15.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17350.952 grad(E)=0.625 E(BOND)=558.840 E(ANGL)=223.717 | | E(DIHE)=2258.417 E(IMPR)=59.656 E(VDW )=1487.000 E(ELEC)=-21957.994 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=15.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17350.976 grad(E)=0.714 E(BOND)=558.840 E(ANGL)=223.729 | | E(DIHE)=2258.407 E(IMPR)=59.695 E(VDW )=1487.260 E(ELEC)=-21958.339 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=15.288 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17352.021 grad(E)=0.506 E(BOND)=558.598 E(ANGL)=223.735 | | E(DIHE)=2258.335 E(IMPR)=59.590 E(VDW )=1488.317 E(ELEC)=-21960.070 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=15.337 | | 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= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-17352.472 grad(E)=0.709 E(BOND)=558.593 E(ANGL)=223.920 | | E(DIHE)=2258.271 E(IMPR)=59.750 E(VDW )=1489.632 E(ELEC)=-21962.170 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=15.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-17353.490 grad(E)=0.984 E(BOND)=558.992 E(ANGL)=223.735 | | E(DIHE)=2258.480 E(IMPR)=60.010 E(VDW )=1492.107 E(ELEC)=-21966.429 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=15.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17353.598 grad(E)=0.732 E(BOND)=558.811 E(ANGL)=223.724 | | E(DIHE)=2258.421 E(IMPR)=59.764 E(VDW )=1491.513 E(ELEC)=-21965.424 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=15.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17354.335 grad(E)=1.051 E(BOND)=559.032 E(ANGL)=223.471 | | E(DIHE)=2258.150 E(IMPR)=60.195 E(VDW )=1493.382 E(ELEC)=-21968.273 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=15.538 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17354.435 grad(E)=0.758 E(BOND)=558.913 E(ANGL)=223.499 | | E(DIHE)=2258.219 E(IMPR)=59.905 E(VDW )=1492.896 E(ELEC)=-21967.543 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=15.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17355.220 grad(E)=0.703 E(BOND)=558.888 E(ANGL)=223.316 | | E(DIHE)=2257.950 E(IMPR)=59.907 E(VDW )=1494.215 E(ELEC)=-21969.250 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=15.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17355.223 grad(E)=0.660 E(BOND)=558.879 E(ANGL)=223.320 | | E(DIHE)=2257.964 E(IMPR)=59.877 E(VDW )=1494.137 E(ELEC)=-21969.151 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=15.555 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17355.994 grad(E)=0.581 E(BOND)=558.660 E(ANGL)=223.030 | | E(DIHE)=2257.993 E(IMPR)=59.703 E(VDW )=1495.106 E(ELEC)=-21970.239 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=15.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17356.065 grad(E)=0.773 E(BOND)=558.627 E(ANGL)=222.949 | | E(DIHE)=2258.005 E(IMPR)=59.772 E(VDW )=1495.507 E(ELEC)=-21970.682 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=15.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17356.921 grad(E)=0.635 E(BOND)=558.598 E(ANGL)=222.737 | | E(DIHE)=2258.162 E(IMPR)=59.490 E(VDW )=1496.917 E(ELEC)=-21972.576 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=15.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17356.921 grad(E)=0.646 E(BOND)=558.601 E(ANGL)=222.735 | | E(DIHE)=2258.165 E(IMPR)=59.493 E(VDW )=1496.942 E(ELEC)=-21972.610 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=15.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17357.765 grad(E)=0.532 E(BOND)=558.841 E(ANGL)=222.903 | | E(DIHE)=2258.112 E(IMPR)=59.397 E(VDW )=1497.986 E(ELEC)=-21974.725 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=15.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17357.931 grad(E)=0.779 E(BOND)=559.120 E(ANGL)=223.100 | | E(DIHE)=2258.079 E(IMPR)=59.523 E(VDW )=1498.704 E(ELEC)=-21976.158 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=15.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17358.562 grad(E)=0.939 E(BOND)=559.921 E(ANGL)=223.356 | | E(DIHE)=2257.811 E(IMPR)=59.865 E(VDW )=1500.416 E(ELEC)=-21979.612 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=15.541 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17358.665 grad(E)=0.650 E(BOND)=559.659 E(ANGL)=223.255 | | E(DIHE)=2257.882 E(IMPR)=59.582 E(VDW )=1499.946 E(ELEC)=-21978.674 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=15.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17359.460 grad(E)=0.454 E(BOND)=559.809 E(ANGL)=222.958 | | E(DIHE)=2257.918 E(IMPR)=59.517 E(VDW )=1500.733 E(ELEC)=-21980.061 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=15.528 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-17359.804 grad(E)=0.623 E(BOND)=560.206 E(ANGL)=222.749 | | E(DIHE)=2257.969 E(IMPR)=59.659 E(VDW )=1501.710 E(ELEC)=-21981.747 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=15.504 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-17360.443 grad(E)=1.019 E(BOND)=560.473 E(ANGL)=222.535 | | E(DIHE)=2257.813 E(IMPR)=60.032 E(VDW )=1503.358 E(ELEC)=-21984.199 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=15.462 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17360.557 grad(E)=0.713 E(BOND)=560.337 E(ANGL)=222.551 | | E(DIHE)=2257.854 E(IMPR)=59.751 E(VDW )=1502.891 E(ELEC)=-21983.515 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=15.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17361.332 grad(E)=0.617 E(BOND)=560.401 E(ANGL)=222.589 | | E(DIHE)=2257.680 E(IMPR)=59.644 E(VDW )=1504.184 E(ELEC)=-21985.369 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=15.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17361.332 grad(E)=0.634 E(BOND)=560.409 E(ANGL)=222.593 | | E(DIHE)=2257.676 E(IMPR)=59.653 E(VDW )=1504.221 E(ELEC)=-21985.422 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=15.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17362.176 grad(E)=0.457 E(BOND)=560.611 E(ANGL)=222.836 | | E(DIHE)=2257.581 E(IMPR)=59.458 E(VDW )=1505.277 E(ELEC)=-21987.460 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=15.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17362.311 grad(E)=0.624 E(BOND)=560.828 E(ANGL)=223.047 | | E(DIHE)=2257.532 E(IMPR)=59.520 E(VDW )=1505.907 E(ELEC)=-21988.656 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=15.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17363.310 grad(E)=0.650 E(BOND)=560.793 E(ANGL)=223.162 | | E(DIHE)=2257.349 E(IMPR)=59.506 E(VDW )=1507.618 E(ELEC)=-21991.240 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=15.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17363.313 grad(E)=0.688 E(BOND)=560.809 E(ANGL)=223.180 | | E(DIHE)=2257.339 E(IMPR)=59.530 E(VDW )=1507.723 E(ELEC)=-21991.396 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=15.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17363.576 grad(E)=1.243 E(BOND)=560.246 E(ANGL)=223.012 | | E(DIHE)=2257.206 E(IMPR)=60.091 E(VDW )=1509.591 E(ELEC)=-21993.224 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=15.531 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17363.890 grad(E)=0.653 E(BOND)=560.422 E(ANGL)=223.042 | | E(DIHE)=2257.260 E(IMPR)=59.545 E(VDW )=1508.792 E(ELEC)=-21992.452 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=15.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17364.584 grad(E)=0.458 E(BOND)=559.896 E(ANGL)=222.849 | | E(DIHE)=2257.200 E(IMPR)=59.464 E(VDW )=1509.798 E(ELEC)=-21993.288 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=15.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17364.671 grad(E)=0.605 E(BOND)=559.707 E(ANGL)=222.801 | | E(DIHE)=2257.173 E(IMPR)=59.547 E(VDW )=1510.307 E(ELEC)=-21993.704 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=15.549 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17365.253 grad(E)=0.748 E(BOND)=559.568 E(ANGL)=222.701 | | E(DIHE)=2257.107 E(IMPR)=59.770 E(VDW )=1511.573 E(ELEC)=-21995.515 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=15.593 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17365.263 grad(E)=0.657 E(BOND)=559.571 E(ANGL)=222.704 | | E(DIHE)=2257.114 E(IMPR)=59.692 E(VDW )=1511.425 E(ELEC)=-21995.306 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=15.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17365.945 grad(E)=0.523 E(BOND)=559.814 E(ANGL)=222.839 | | E(DIHE)=2257.053 E(IMPR)=59.694 E(VDW )=1512.528 E(ELEC)=-21997.452 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=15.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17365.960 grad(E)=0.605 E(BOND)=559.883 E(ANGL)=222.879 | | E(DIHE)=2257.043 E(IMPR)=59.752 E(VDW )=1512.725 E(ELEC)=-21997.831 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=15.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17366.591 grad(E)=0.603 E(BOND)=560.150 E(ANGL)=223.336 | | E(DIHE)=2256.886 E(IMPR)=59.601 E(VDW )=1513.816 E(ELEC)=-21999.976 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=15.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17366.594 grad(E)=0.645 E(BOND)=560.179 E(ANGL)=223.375 | | E(DIHE)=2256.875 E(IMPR)=59.617 E(VDW )=1513.897 E(ELEC)=-22000.134 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=15.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17367.280 grad(E)=0.545 E(BOND)=560.301 E(ANGL)=223.538 | | E(DIHE)=2256.770 E(IMPR)=59.472 E(VDW )=1515.121 E(ELEC)=-22002.071 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=15.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17367.285 grad(E)=0.590 E(BOND)=560.325 E(ANGL)=223.561 | | E(DIHE)=2256.761 E(IMPR)=59.492 E(VDW )=1515.232 E(ELEC)=-22002.244 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=15.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17368.003 grad(E)=0.435 E(BOND)=560.330 E(ANGL)=223.245 | | E(DIHE)=2256.807 E(IMPR)=59.431 E(VDW )=1516.304 E(ELEC)=-22003.727 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=15.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17368.048 grad(E)=0.542 E(BOND)=560.382 E(ANGL)=223.179 | | E(DIHE)=2256.827 E(IMPR)=59.499 E(VDW )=1516.651 E(ELEC)=-22004.199 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=15.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17368.739 grad(E)=0.583 E(BOND)=560.675 E(ANGL)=223.078 | | E(DIHE)=2256.625 E(IMPR)=59.817 E(VDW )=1517.731 E(ELEC)=-22006.322 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=15.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17368.743 grad(E)=0.629 E(BOND)=560.714 E(ANGL)=223.080 | | E(DIHE)=2256.610 E(IMPR)=59.868 E(VDW )=1517.819 E(ELEC)=-22006.493 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=15.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17369.032 grad(E)=0.965 E(BOND)=561.300 E(ANGL)=223.221 | | E(DIHE)=2256.397 E(IMPR)=60.461 E(VDW )=1519.003 E(ELEC)=-22009.114 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=15.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17369.181 grad(E)=0.564 E(BOND)=561.046 E(ANGL)=223.143 | | E(DIHE)=2256.474 E(IMPR)=60.056 E(VDW )=1518.564 E(ELEC)=-22008.150 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=15.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17369.695 grad(E)=0.390 E(BOND)=561.237 E(ANGL)=223.201 | | E(DIHE)=2256.475 E(IMPR)=60.017 E(VDW )=1519.179 E(ELEC)=-22009.494 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=15.810 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17369.830 grad(E)=0.540 E(BOND)=561.485 E(ANGL)=223.306 | | E(DIHE)=2256.480 E(IMPR)=60.121 E(VDW )=1519.700 E(ELEC)=-22010.620 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=15.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17370.252 grad(E)=0.748 E(BOND)=561.581 E(ANGL)=223.306 | | E(DIHE)=2256.500 E(IMPR)=60.107 E(VDW )=1520.692 E(ELEC)=-22012.164 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=15.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17370.291 grad(E)=0.566 E(BOND)=561.536 E(ANGL)=223.291 | | E(DIHE)=2256.495 E(IMPR)=60.019 E(VDW )=1520.467 E(ELEC)=-22011.817 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=15.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17370.873 grad(E)=0.418 E(BOND)=561.352 E(ANGL)=223.162 | | E(DIHE)=2256.358 E(IMPR)=59.869 E(VDW )=1521.188 E(ELEC)=-22012.559 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=15.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17370.916 grad(E)=0.529 E(BOND)=561.332 E(ANGL)=223.146 | | E(DIHE)=2256.311 E(IMPR)=59.898 E(VDW )=1521.448 E(ELEC)=-22012.822 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=15.871 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17371.415 grad(E)=0.674 E(BOND)=561.246 E(ANGL)=223.133 | | E(DIHE)=2256.269 E(IMPR)=59.812 E(VDW )=1522.327 E(ELEC)=-22013.982 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=15.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17371.419 grad(E)=0.619 E(BOND)=561.244 E(ANGL)=223.129 | | E(DIHE)=2256.272 E(IMPR)=59.791 E(VDW )=1522.257 E(ELEC)=-22013.891 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=15.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17371.997 grad(E)=0.420 E(BOND)=561.346 E(ANGL)=223.155 | | E(DIHE)=2256.253 E(IMPR)=59.609 E(VDW )=1523.114 E(ELEC)=-22015.249 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=15.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17372.011 grad(E)=0.483 E(BOND)=561.388 E(ANGL)=223.175 | | E(DIHE)=2256.250 E(IMPR)=59.624 E(VDW )=1523.269 E(ELEC)=-22015.490 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=15.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17372.532 grad(E)=0.346 E(BOND)=561.477 E(ANGL)=223.152 | | E(DIHE)=2256.238 E(IMPR)=59.568 E(VDW )=1523.850 E(ELEC)=-22016.592 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=15.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-17372.665 grad(E)=0.490 E(BOND)=561.647 E(ANGL)=223.197 | | E(DIHE)=2256.233 E(IMPR)=59.638 E(VDW )=1524.332 E(ELEC)=-22017.490 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=15.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-17373.124 grad(E)=0.701 E(BOND)=561.839 E(ANGL)=223.035 | | E(DIHE)=2256.192 E(IMPR)=59.839 E(VDW )=1525.263 E(ELEC)=-22019.022 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=15.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17373.169 grad(E)=0.529 E(BOND)=561.758 E(ANGL)=223.047 | | E(DIHE)=2256.200 E(IMPR)=59.712 E(VDW )=1525.047 E(ELEC)=-22018.672 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=15.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17373.570 grad(E)=0.622 E(BOND)=561.646 E(ANGL)=222.837 | | E(DIHE)=2256.154 E(IMPR)=59.825 E(VDW )=1525.739 E(ELEC)=-22019.490 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=15.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17373.587 grad(E)=0.507 E(BOND)=561.647 E(ANGL)=222.860 | | E(DIHE)=2256.161 E(IMPR)=59.753 E(VDW )=1525.619 E(ELEC)=-22019.351 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=15.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17374.066 grad(E)=0.369 E(BOND)=561.603 E(ANGL)=222.815 | | E(DIHE)=2256.081 E(IMPR)=59.757 E(VDW )=1526.104 E(ELEC)=-22020.116 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=15.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17374.100 grad(E)=0.464 E(BOND)=561.626 E(ANGL)=222.823 | | E(DIHE)=2256.055 E(IMPR)=59.823 E(VDW )=1526.277 E(ELEC)=-22020.383 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=15.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17374.451 grad(E)=0.658 E(BOND)=561.785 E(ANGL)=222.904 | | E(DIHE)=2255.999 E(IMPR)=59.955 E(VDW )=1526.779 E(ELEC)=-22021.528 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=15.740 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17374.464 grad(E)=0.549 E(BOND)=561.746 E(ANGL)=222.883 | | E(DIHE)=2256.008 E(IMPR)=59.890 E(VDW )=1526.698 E(ELEC)=-22021.347 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=15.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17374.877 grad(E)=0.404 E(BOND)=561.903 E(ANGL)=222.898 | | E(DIHE)=2255.993 E(IMPR)=59.889 E(VDW )=1527.059 E(ELEC)=-22022.271 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=15.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17374.885 grad(E)=0.460 E(BOND)=561.942 E(ANGL)=222.910 | | E(DIHE)=2255.991 E(IMPR)=59.921 E(VDW )=1527.117 E(ELEC)=-22022.417 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=15.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.280 grad(E)=0.398 E(BOND)=561.939 E(ANGL)=222.775 | | E(DIHE)=2255.980 E(IMPR)=59.985 E(VDW )=1527.313 E(ELEC)=-22022.896 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=15.700 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17375.337 grad(E)=0.559 E(BOND)=561.976 E(ANGL)=222.726 | | E(DIHE)=2255.974 E(IMPR)=60.109 E(VDW )=1527.424 E(ELEC)=-22023.157 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=15.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.779 grad(E)=0.467 E(BOND)=561.884 E(ANGL)=222.526 | | E(DIHE)=2255.903 E(IMPR)=60.123 E(VDW )=1527.651 E(ELEC)=-22023.470 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=15.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17375.779 grad(E)=0.456 E(BOND)=561.884 E(ANGL)=222.529 | | E(DIHE)=2255.904 E(IMPR)=60.117 E(VDW )=1527.646 E(ELEC)=-22023.463 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=15.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17376.187 grad(E)=0.360 E(BOND)=561.714 E(ANGL)=222.401 | | E(DIHE)=2255.865 E(IMPR)=60.028 E(VDW )=1527.724 E(ELEC)=-22023.550 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=15.700 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17376.261 grad(E)=0.513 E(BOND)=561.662 E(ANGL)=222.352 | | E(DIHE)=2255.841 E(IMPR)=60.059 E(VDW )=1527.778 E(ELEC)=-22023.604 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=15.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17376.533 grad(E)=0.697 E(BOND)=561.780 E(ANGL)=222.519 | | E(DIHE)=2255.852 E(IMPR)=59.957 E(VDW )=1527.867 E(ELEC)=-22024.193 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=15.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17376.597 grad(E)=0.461 E(BOND)=561.718 E(ANGL)=222.450 | | E(DIHE)=2255.848 E(IMPR)=59.890 E(VDW )=1527.838 E(ELEC)=-22024.015 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=15.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17376.983 grad(E)=0.323 E(BOND)=561.778 E(ANGL)=222.552 | | E(DIHE)=2255.855 E(IMPR)=59.829 E(VDW )=1527.857 E(ELEC)=-22024.541 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=15.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17377.060 grad(E)=0.444 E(BOND)=561.874 E(ANGL)=222.655 | | E(DIHE)=2255.862 E(IMPR)=59.877 E(VDW )=1527.873 E(ELEC)=-22024.900 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=15.769 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17377.463 grad(E)=0.485 E(BOND)=561.767 E(ANGL)=222.798 | | E(DIHE)=2255.890 E(IMPR)=59.837 E(VDW )=1527.850 E(ELEC)=-22025.327 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=15.789 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17377.464 grad(E)=0.461 E(BOND)=561.767 E(ANGL)=222.788 | | E(DIHE)=2255.889 E(IMPR)=59.827 E(VDW )=1527.850 E(ELEC)=-22025.306 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=15.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17377.705 grad(E)=0.731 E(BOND)=561.434 E(ANGL)=222.712 | | E(DIHE)=2255.910 E(IMPR)=59.967 E(VDW )=1527.794 E(ELEC)=-22025.260 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=15.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17377.752 grad(E)=0.505 E(BOND)=561.510 E(ANGL)=222.722 | | E(DIHE)=2255.904 E(IMPR)=59.847 E(VDW )=1527.809 E(ELEC)=-22025.274 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=15.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17378.122 grad(E)=0.314 E(BOND)=561.303 E(ANGL)=222.580 | | E(DIHE)=2255.896 E(IMPR)=59.797 E(VDW )=1527.800 E(ELEC)=-22025.226 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=15.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17378.154 grad(E)=0.389 E(BOND)=561.253 E(ANGL)=222.544 | | E(DIHE)=2255.894 E(IMPR)=59.834 E(VDW )=1527.799 E(ELEC)=-22025.205 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=15.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17378.498 grad(E)=0.292 E(BOND)=561.379 E(ANGL)=222.591 | | E(DIHE)=2255.852 E(IMPR)=59.813 E(VDW )=1527.793 E(ELEC)=-22025.649 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=15.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-17378.579 grad(E)=0.421 E(BOND)=561.539 E(ANGL)=222.671 | | E(DIHE)=2255.820 E(IMPR)=59.866 E(VDW )=1527.791 E(ELEC)=-22025.993 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=15.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17378.775 grad(E)=0.734 E(BOND)=562.025 E(ANGL)=222.894 | | E(DIHE)=2255.776 E(IMPR)=59.980 E(VDW )=1527.762 E(ELEC)=-22026.978 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=15.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17378.856 grad(E)=0.455 E(BOND)=561.829 E(ANGL)=222.799 | | E(DIHE)=2255.791 E(IMPR)=59.838 E(VDW )=1527.770 E(ELEC)=-22026.634 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=15.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17379.203 grad(E)=0.322 E(BOND)=561.985 E(ANGL)=222.787 | | E(DIHE)=2255.792 E(IMPR)=59.734 E(VDW )=1527.738 E(ELEC)=-22027.011 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=15.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17379.228 grad(E)=0.403 E(BOND)=562.068 E(ANGL)=222.800 | | E(DIHE)=2255.793 E(IMPR)=59.743 E(VDW )=1527.728 E(ELEC)=-22027.141 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=15.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17379.526 grad(E)=0.442 E(BOND)=561.952 E(ANGL)=222.650 | | E(DIHE)=2255.845 E(IMPR)=59.726 E(VDW )=1527.688 E(ELEC)=-22027.109 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=15.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17379.526 grad(E)=0.454 E(BOND)=561.951 E(ANGL)=222.647 | | E(DIHE)=2255.847 E(IMPR)=59.731 E(VDW )=1527.687 E(ELEC)=-22027.108 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=15.785 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17379.862 grad(E)=0.348 E(BOND)=561.816 E(ANGL)=222.510 | | E(DIHE)=2255.839 E(IMPR)=59.751 E(VDW )=1527.667 E(ELEC)=-22027.096 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=15.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17379.867 grad(E)=0.391 E(BOND)=561.807 E(ANGL)=222.498 | | E(DIHE)=2255.838 E(IMPR)=59.776 E(VDW )=1527.665 E(ELEC)=-22027.093 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=15.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17380.219 grad(E)=0.284 E(BOND)=561.845 E(ANGL)=222.549 | | E(DIHE)=2255.869 E(IMPR)=59.674 E(VDW )=1527.656 E(ELEC)=-22027.482 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=15.778 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17380.281 grad(E)=0.390 E(BOND)=561.920 E(ANGL)=222.615 | | E(DIHE)=2255.890 E(IMPR)=59.676 E(VDW )=1527.654 E(ELEC)=-22027.724 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=15.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-17380.543 grad(E)=0.636 E(BOND)=562.037 E(ANGL)=222.813 | | E(DIHE)=2255.982 E(IMPR)=59.769 E(VDW )=1527.581 E(ELEC)=-22028.461 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=15.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17380.582 grad(E)=0.458 E(BOND)=561.982 E(ANGL)=222.745 | | E(DIHE)=2255.957 E(IMPR)=59.681 E(VDW )=1527.599 E(ELEC)=-22028.268 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=15.784 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17380.809 grad(E)=0.501 E(BOND)=561.865 E(ANGL)=222.808 | | E(DIHE)=2256.014 E(IMPR)=59.731 E(VDW )=1527.524 E(ELEC)=-22028.467 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=15.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17380.823 grad(E)=0.392 E(BOND)=561.878 E(ANGL)=222.789 | | E(DIHE)=2256.002 E(IMPR)=59.681 E(VDW )=1527.538 E(ELEC)=-22028.428 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=15.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17381.078 grad(E)=0.278 E(BOND)=561.596 E(ANGL)=222.749 | | E(DIHE)=2256.015 E(IMPR)=59.647 E(VDW )=1527.440 E(ELEC)=-22028.216 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=15.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17381.136 grad(E)=0.387 E(BOND)=561.419 E(ANGL)=222.744 | | E(DIHE)=2256.027 E(IMPR)=59.687 E(VDW )=1527.369 E(ELEC)=-22028.054 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=15.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17381.363 grad(E)=0.505 E(BOND)=561.189 E(ANGL)=222.762 | | E(DIHE)=2256.066 E(IMPR)=59.682 E(VDW )=1527.205 E(ELEC)=-22027.907 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=15.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17381.377 grad(E)=0.402 E(BOND)=561.222 E(ANGL)=222.751 | | E(DIHE)=2256.059 E(IMPR)=59.646 E(VDW )=1527.236 E(ELEC)=-22027.936 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=15.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.717 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.167 E(NOE)= 1.399 ========== spectrum 1 restraint 20 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.460 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.027 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.137 E(NOE)= 0.940 ========== spectrum 1 restraint 92 ========== set-i-atoms 73 ASP HA set-j-atoms 75 ASN HN R= 4.148 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.168 E(NOE)= 1.416 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.472 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.172 E(NOE)= 1.480 ========== spectrum 1 restraint 321 ========== set-i-atoms 24 ILE HD11 24 ILE HD12 24 ILE HD13 set-j-atoms 63 LEU HG R= 4.597 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.117 E(NOE)= 0.690 ========== spectrum 1 restraint 525 ========== set-i-atoms 9 PHE HN set-j-atoms 86 TYR HN R= 4.834 NOE= 0.00 (- 0.00/+ 4.72) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.483 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.133 E(NOE)= 0.879 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.035 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.145 E(NOE)= 1.046 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.365 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.135 E(NOE)= 0.911 ========== spectrum 1 restraint 712 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.051 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.141 E(NOE)= 0.992 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 11 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 11 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.155602E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.666 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.666338 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.394 1.458 -0.064 1.017 250.000 ( 68 C | 68 O ) 1.180 1.231 -0.051 0.644 250.000 ( 96 CA | 96 CB ) 1.593 1.540 0.053 0.690 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187027E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 22 N | 22 CA | 22 C ) 106.056 111.140 -5.083 1.968 250.000 ( 40 N | 40 CA | 40 C ) 106.108 111.140 -5.032 1.928 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 113.598 120.002 -6.404 0.625 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.931 120.002 -5.070 0.392 50.000 ( 56 CA | 56 CB | 56 HB1 ) 104.011 109.283 -5.273 0.423 50.000 ( 56 CA | 56 CB | 56 CG ) 119.254 114.059 5.195 2.056 250.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.707 120.002 -5.295 0.427 50.000 ( 56 C | 57 N | 57 HN ) 113.976 119.249 -5.273 0.423 50.000 ( 60 HZ2 | 60 NZ | 60 HZ3 ) 103.013 108.199 -5.186 0.410 50.000 ( 63 N | 63 CA | 63 C ) 105.857 111.140 -5.283 2.125 250.000 ( 64 N | 64 CA | 64 CB ) 105.749 111.488 -5.739 2.508 250.000 ( 71 HB | 71 CB | 71 CG1 ) 101.955 108.128 -6.173 0.580 50.000 ( 72 CA | 72 CB | 72 CG ) 120.030 114.059 5.972 2.716 250.000 ( 72 CB | 72 CG | 72 CD ) 106.036 111.312 -5.276 2.120 250.000 ( 84 N | 84 CA | 84 C ) 105.678 111.140 -5.462 2.272 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.050 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05005 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 16 CA | 16 C | 17 N | 17 CA ) -171.008 180.000 -8.992 2.463 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 173.115 180.000 6.885 1.444 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 173.046 180.000 6.954 1.473 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.950 180.000 7.050 1.514 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.046 180.000 7.954 1.927 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -174.832 180.000 -5.168 0.814 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -168.722 180.000 -11.278 3.875 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -169.628 180.000 -10.372 3.277 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.158 180.000 6.842 1.426 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -172.220 180.000 -7.780 1.844 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 174.711 180.000 5.289 0.852 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -173.430 180.000 -6.570 1.315 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 174.138 180.000 5.862 1.047 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.288 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.28766 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($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 4821 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4821 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 179712 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3757.897 grad(E)=2.727 E(BOND)=52.034 E(ANGL)=182.850 | | E(DIHE)=451.212 E(IMPR)=59.646 E(VDW )=-465.325 E(ELEC)=-4057.960 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=15.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4821 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_8.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= 4821 current= 0 HEAP: maximum use= 2333441 current use= 822672 X-PLOR: total CPU time= 885.2400 s X-PLOR: entry time at 09:06:26 28-Dec-04 X-PLOR: exit time at 09:21:12 28-Dec-04