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 09:05:56 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_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.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_2.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2443.31 COOR>REMARK E-NOE_restraints: 23.0214 COOR>REMARK E-CDIH_restraints: 3.81606 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.88123E-02 COOR>REMARK RMS-CDIH_restraints: 0.659529 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 12 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:27 created by user: COOR>ATOM 1 HA MET 1 2.052 -0.997 -1.659 1.00 0.00 COOR>ATOM 2 CB MET 1 1.420 0.969 -2.234 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: waterrefine2.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.268000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.349000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.900000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.197000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.699000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -32.842000 X-PLOR>evaluate ($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= 1683(MAXA= 36000) NBOND= 1705(MAXB= 36000) NTHETA= 3066(MAXT= 36000) NGRP= 106(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= 2331(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3282(MAXT= 36000) NGRP= 322(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= 1725(MAXA= 36000) NBOND= 1733(MAXB= 36000) NTHETA= 3080(MAXT= 36000) NGRP= 120(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= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(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= 1725(MAXA= 36000) NBOND= 1733(MAXB= 36000) NTHETA= 3080(MAXT= 36000) NGRP= 120(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= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(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= 1839(MAXA= 36000) NBOND= 1809(MAXB= 36000) NTHETA= 3118(MAXT= 36000) NGRP= 158(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= 2487(MAXA= 36000) NBOND= 2241(MAXB= 36000) NTHETA= 3334(MAXT= 36000) NGRP= 374(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= 2034(MAXA= 36000) NBOND= 1939(MAXB= 36000) NTHETA= 3183(MAXT= 36000) NGRP= 223(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= 2682(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 439(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= 2112(MAXA= 36000) NBOND= 1991(MAXB= 36000) NTHETA= 3209(MAXT= 36000) NGRP= 249(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= 2760(MAXA= 36000) NBOND= 2423(MAXB= 36000) NTHETA= 3425(MAXT= 36000) NGRP= 465(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= 2121(MAXA= 36000) NBOND= 1997(MAXB= 36000) NTHETA= 3212(MAXT= 36000) NGRP= 252(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= 2769(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2220(MAXA= 36000) NBOND= 2063(MAXB= 36000) NTHETA= 3245(MAXT= 36000) NGRP= 285(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2868(MAXA= 36000) NBOND= 2495(MAXB= 36000) NTHETA= 3461(MAXT= 36000) NGRP= 501(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2313(MAXA= 36000) NBOND= 2125(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 316(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= 2961(MAXA= 36000) NBOND= 2557(MAXB= 36000) NTHETA= 3492(MAXT= 36000) NGRP= 532(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= 2418(MAXA= 36000) NBOND= 2195(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 351(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= 3066(MAXA= 36000) NBOND= 2627(MAXB= 36000) NTHETA= 3527(MAXT= 36000) NGRP= 567(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= 2607(MAXA= 36000) NBOND= 2321(MAXB= 36000) NTHETA= 3374(MAXT= 36000) NGRP= 414(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= 3255(MAXA= 36000) NBOND= 2753(MAXB= 36000) NTHETA= 3590(MAXT= 36000) NGRP= 630(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= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(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= 3318(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 651(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= 2841(MAXA= 36000) NBOND= 2477(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 492(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= 3489(MAXA= 36000) NBOND= 2909(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 708(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= 2853(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3456(MAXT= 36000) NGRP= 496(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= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3696(MAXA= 36000) NBOND= 3047(MAXB= 36000) NTHETA= 3737(MAXT= 36000) NGRP= 777(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= 3147(MAXA= 36000) NBOND= 2681(MAXB= 36000) NTHETA= 3554(MAXT= 36000) NGRP= 594(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= 3795(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 810(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= 3363(MAXA= 36000) NBOND= 2825(MAXB= 36000) NTHETA= 3626(MAXT= 36000) NGRP= 666(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= 4011(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 3842(MAXT= 36000) NGRP= 882(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= 3486(MAXA= 36000) NBOND= 2907(MAXB= 36000) NTHETA= 3667(MAXT= 36000) NGRP= 707(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4134(MAXA= 36000) NBOND= 3339(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 923(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= 3597(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 3704(MAXT= 36000) NGRP= 744(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= 4245(MAXA= 36000) NBOND= 3413(MAXB= 36000) NTHETA= 3920(MAXT= 36000) NGRP= 960(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= 3795(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 810(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= 4443(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 1026(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= 3900(MAXA= 36000) NBOND= 3183(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 845(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= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(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= 4065(MAXA= 36000) NBOND= 3293(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 900(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= 4713(MAXA= 36000) NBOND= 3725(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 1116(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4236(MAXA= 36000) NBOND= 3407(MAXB= 36000) NTHETA= 3917(MAXT= 36000) NGRP= 957(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 4434(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1023(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= 5082(MAXA= 36000) NBOND= 3971(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 1239(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= 4467(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1034(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= 5115(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1250(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(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= 5295(MAXA= 36000) NBOND= 4113(MAXB= 36000) NTHETA= 4270(MAXT= 36000) NGRP= 1310(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= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(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= 5295(MAXA= 36000) NBOND= 4113(MAXB= 36000) NTHETA= 4270(MAXT= 36000) NGRP= 1310(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5376(MAXA= 36000) NBOND= 4167(MAXB= 36000) NTHETA= 4297(MAXT= 36000) NGRP= 1337(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= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(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= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(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= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(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= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(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= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(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= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(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= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(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= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(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= 4782(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1139(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= 5430(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4315(MAXT= 36000) NGRP= 1355(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= 4782(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1139(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= 4782(MAXA= 36000) NBOND= 3771(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1139(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 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 3 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 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 4782 SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN: 2 atoms have been selected out of 4782 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 4782 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4782 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 4782 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4782 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4782 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4782 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3105 atoms have been selected out of 4782 SELRPN: 3105 atoms have been selected out of 4782 SELRPN: 3105 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4782 SELRPN: 1677 atoms have been selected out of 4782 SELRPN: 1677 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9315 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12502 exclusions, 4287 interactions(1-4) and 8215 GB exclusions NBONDS: found 464492 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7874.429 grad(E)=24.690 E(BOND)=756.248 E(ANGL)=371.170 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=976.434 E(ELEC)=-10710.861 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7961.378 grad(E)=23.969 E(BOND)=761.491 E(ANGL)=378.949 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=968.773 E(ELEC)=-10803.171 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8066.801 grad(E)=23.783 E(BOND)=834.968 E(ANGL)=484.948 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=947.951 E(ELEC)=-11067.248 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8208.156 grad(E)=23.308 E(BOND)=940.384 E(ANGL)=420.036 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=931.479 E(ELEC)=-11232.634 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8270.917 grad(E)=23.451 E(BOND)=1141.787 E(ANGL)=379.207 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=913.046 E(ELEC)=-11437.536 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8472.609 grad(E)=23.291 E(BOND)=1178.260 E(ANGL)=381.314 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=916.920 E(ELEC)=-11681.683 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8604.854 grad(E)=24.101 E(BOND)=1452.914 E(ANGL)=399.688 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=936.128 E(ELEC)=-12126.164 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8937.053 grad(E)=25.341 E(BOND)=1326.990 E(ANGL)=451.515 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=980.011 E(ELEC)=-12428.149 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8937.151 grad(E)=25.265 E(BOND)=1326.971 E(ANGL)=447.611 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=978.828 E(ELEC)=-12423.142 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9265.264 grad(E)=24.580 E(BOND)=1324.139 E(ANGL)=453.466 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1025.262 E(ELEC)=-12800.710 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9270.220 grad(E)=24.266 E(BOND)=1311.743 E(ANGL)=429.519 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1017.764 E(ELEC)=-12761.826 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9414.245 grad(E)=23.575 E(BOND)=1094.129 E(ANGL)=409.818 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1009.202 E(ELEC)=-12659.975 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9417.480 grad(E)=23.376 E(BOND)=1114.335 E(ANGL)=398.723 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1010.085 E(ELEC)=-12673.203 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9482.353 grad(E)=23.138 E(BOND)=1031.036 E(ANGL)=382.254 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1006.704 E(ELEC)=-12634.927 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9496.870 grad(E)=23.276 E(BOND)=986.971 E(ANGL)=385.418 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1004.539 E(ELEC)=-12606.378 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9543.613 grad(E)=23.399 E(BOND)=929.560 E(ANGL)=451.394 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=992.834 E(ELEC)=-12649.981 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9546.027 grad(E)=23.247 E(BOND)=938.056 E(ANGL)=430.637 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=994.773 E(ELEC)=-12642.073 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9618.171 grad(E)=23.179 E(BOND)=897.516 E(ANGL)=426.113 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=988.821 E(ELEC)=-12663.200 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9690.625 grad(E)=23.581 E(BOND)=885.160 E(ANGL)=423.390 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=981.958 E(ELEC)=-12713.712 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9887.947 grad(E)=23.569 E(BOND)=966.610 E(ANGL)=398.892 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=955.425 E(ELEC)=-12941.453 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-9916.376 grad(E)=24.097 E(BOND)=1051.949 E(ANGL)=421.764 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=948.744 E(ELEC)=-13071.413 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464747 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9909.326 grad(E)=24.850 E(BOND)=1470.218 E(ANGL)=475.997 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=926.609 E(ELEC)=-13514.729 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-10030.271 grad(E)=23.224 E(BOND)=1209.619 E(ANGL)=387.739 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=933.114 E(ELEC)=-13293.323 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10070.424 grad(E)=23.112 E(BOND)=1141.947 E(ANGL)=383.419 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=931.076 E(ELEC)=-13259.447 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-10088.593 grad(E)=23.319 E(BOND)=1076.805 E(ANGL)=390.443 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=928.816 E(ELEC)=-13217.236 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-10149.478 grad(E)=23.152 E(BOND)=995.977 E(ANGL)=405.056 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=929.969 E(ELEC)=-13213.059 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10149.517 grad(E)=23.163 E(BOND)=994.449 E(ANGL)=406.401 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=930.019 E(ELEC)=-13212.965 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10203.610 grad(E)=23.118 E(BOND)=942.054 E(ANGL)=417.174 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=938.598 E(ELEC)=-13234.015 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0011 ----------------------- | Etotal =-10252.267 grad(E)=23.455 E(BOND)=878.698 E(ANGL)=457.178 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=961.007 E(ELEC)=-13281.730 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10374.763 grad(E)=23.490 E(BOND)=927.122 E(ANGL)=404.696 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=990.641 E(ELEC)=-13429.802 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-10376.385 grad(E)=23.642 E(BOND)=938.815 E(ANGL)=406.833 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=995.540 E(ELEC)=-13450.153 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-10483.773 grad(E)=23.609 E(BOND)=996.164 E(ANGL)=407.047 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1025.679 E(ELEC)=-13645.243 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10483.808 grad(E)=23.590 E(BOND)=994.392 E(ANGL)=405.920 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1025.061 E(ELEC)=-13641.761 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465051 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-10514.386 grad(E)=23.883 E(BOND)=1192.726 E(ANGL)=453.898 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1047.539 E(ELEC)=-13941.130 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10548.760 grad(E)=23.170 E(BOND)=1092.462 E(ANGL)=406.280 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1037.050 E(ELEC)=-13817.133 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-10578.400 grad(E)=23.096 E(BOND)=1095.964 E(ANGL)=392.167 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1043.795 E(ELEC)=-13842.905 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-10588.160 grad(E)=23.251 E(BOND)=1104.815 E(ANGL)=391.742 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1051.374 E(ELEC)=-13868.670 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-10643.292 grad(E)=23.164 E(BOND)=1036.583 E(ANGL)=388.559 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1053.759 E(ELEC)=-13854.772 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-10654.592 grad(E)=23.270 E(BOND)=1011.767 E(ANGL)=389.817 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1056.242 E(ELEC)=-13844.998 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-10645.915 grad(E)=24.088 E(BOND)=980.209 E(ANGL)=521.527 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1067.200 E(ELEC)=-13947.431 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4782 X-PLOR> vector do (refx=x) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refy=y) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refz=z) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1884 atoms have been selected out of 4782 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4782 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4782 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4782 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4782 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4782 SELRPN: 0 atoms have been selected out of 4782 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14346 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12502 exclusions, 4287 interactions(1-4) and 8215 GB exclusions NBONDS: found 465076 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 =-10654.592 grad(E)=23.270 E(BOND)=1011.767 E(ANGL)=389.817 | | E(DIHE)=703.423 E(IMPR)=2.319 E(VDW )=1056.242 E(ELEC)=-13844.998 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10677.681 grad(E)=22.907 E(BOND)=992.596 E(ANGL)=388.372 | | E(DIHE)=703.390 E(IMPR)=2.340 E(VDW )=1054.410 E(ELEC)=-13845.573 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=22.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10869.189 grad(E)=19.711 E(BOND)=834.913 E(ANGL)=375.975 | | E(DIHE)=703.086 E(IMPR)=2.551 E(VDW )=1038.672 E(ELEC)=-13850.751 | | E(HARM)=0.044 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=22.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11417.614 grad(E)=9.429 E(BOND)=445.139 E(ANGL)=323.914 | | E(DIHE)=701.137 E(IMPR)=5.205 E(VDW )=963.623 E(ELEC)=-13882.249 | | E(HARM)=1.828 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=21.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11614.199 grad(E)=5.974 E(BOND)=332.473 E(ANGL)=309.130 | | E(DIHE)=700.310 E(IMPR)=2.371 E(VDW )=920.014 E(ELEC)=-13902.373 | | E(HARM)=2.302 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=19.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11687.017 grad(E)=7.165 E(BOND)=322.808 E(ANGL)=304.229 | | E(DIHE)=699.485 E(IMPR)=3.077 E(VDW )=882.361 E(ELEC)=-13922.222 | | E(HARM)=3.452 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=18.048 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11858.177 grad(E)=5.530 E(BOND)=303.321 E(ANGL)=223.736 | | E(DIHE)=697.854 E(IMPR)=29.273 E(VDW )=818.016 E(ELEC)=-13952.831 | | E(HARM)=5.944 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=14.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-11845.475 grad(E)=7.826 E(BOND)=337.694 E(ANGL)=204.535 | | E(DIHE)=697.106 E(IMPR)=66.357 E(VDW )=792.563 E(ELEC)=-13967.002 | | E(HARM)=7.869 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=13.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11865.605 grad(E)=5.936 E(BOND)=309.194 E(ANGL)=217.919 | | E(DIHE)=697.670 E(IMPR)=31.834 E(VDW )=811.517 E(ELEC)=-13956.322 | | E(HARM)=6.372 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=14.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11909.489 grad(E)=5.827 E(BOND)=305.916 E(ANGL)=186.381 | | E(DIHE)=694.898 E(IMPR)=152.369 E(VDW )=743.750 E(ELEC)=-14017.634 | | E(HARM)=11.294 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=11.243 | | 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 465328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0039 ----------------------- | Etotal =-3096.092 grad(E)=78.624 E(BOND)=8255.261 E(ANGL)=1450.401 | | E(DIHE)=677.170 E(IMPR)=297.400 E(VDW )=506.775 E(ELEC)=-14534.904 | | E(HARM)=160.145 E(CDIH)=86.828 E(NCS )=0.000 E(NOE )=4.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12043.409 grad(E)=5.320 E(BOND)=329.969 E(ANGL)=184.396 | | E(DIHE)=692.068 E(IMPR)=126.753 E(VDW )=679.187 E(ELEC)=-14085.640 | | E(HARM)=18.772 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=8.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12044.541 grad(E)=5.822 E(BOND)=340.970 E(ANGL)=185.825 | | E(DIHE)=691.793 E(IMPR)=125.308 E(VDW )=673.389 E(ELEC)=-14092.479 | | E(HARM)=19.727 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=8.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12166.099 grad(E)=5.075 E(BOND)=333.741 E(ANGL)=194.978 | | E(DIHE)=688.583 E(IMPR)=121.477 E(VDW )=611.149 E(ELEC)=-14161.198 | | E(HARM)=35.452 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=5.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12166.661 grad(E)=5.387 E(BOND)=337.706 E(ANGL)=198.095 | | E(DIHE)=688.357 E(IMPR)=121.540 E(VDW )=607.231 E(ELEC)=-14166.203 | | E(HARM)=36.851 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=5.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-12248.746 grad(E)=4.957 E(BOND)=326.203 E(ANGL)=244.640 | | E(DIHE)=684.523 E(IMPR)=118.035 E(VDW )=557.446 E(ELEC)=-14249.319 | | E(HARM)=59.499 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=4.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12250.588 grad(E)=4.438 E(BOND)=319.524 E(ANGL)=236.274 | | E(DIHE)=685.005 E(IMPR)=118.199 E(VDW )=563.020 E(ELEC)=-14238.709 | | E(HARM)=56.208 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=4.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-12306.538 grad(E)=4.092 E(BOND)=298.217 E(ANGL)=238.850 | | E(DIHE)=683.545 E(IMPR)=116.005 E(VDW )=548.621 E(ELEC)=-14264.624 | | E(HARM)=65.711 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=4.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12307.095 grad(E)=3.693 E(BOND)=295.648 E(ANGL)=237.858 | | E(DIHE)=683.676 E(IMPR)=116.100 E(VDW )=549.837 E(ELEC)=-14262.282 | | E(HARM)=64.779 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=4.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-12362.158 grad(E)=2.973 E(BOND)=279.173 E(ANGL)=222.652 | | E(DIHE)=682.691 E(IMPR)=113.521 E(VDW )=542.672 E(ELEC)=-14278.948 | | E(HARM)=70.035 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=4.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-12373.197 grad(E)=4.369 E(BOND)=286.770 E(ANGL)=217.716 | | E(DIHE)=682.026 E(IMPR)=112.463 E(VDW )=538.196 E(ELEC)=-14290.449 | | E(HARM)=74.172 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=4.705 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12444.864 grad(E)=3.257 E(BOND)=284.924 E(ANGL)=195.588 | | E(DIHE)=680.920 E(IMPR)=102.029 E(VDW )=534.256 E(ELEC)=-14329.386 | | E(HARM)=80.277 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=5.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12445.320 grad(E)=3.541 E(BOND)=288.472 E(ANGL)=195.247 | | E(DIHE)=680.836 E(IMPR)=101.313 E(VDW )=534.025 E(ELEC)=-14332.761 | | E(HARM)=80.924 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=5.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-12502.702 grad(E)=2.799 E(BOND)=285.676 E(ANGL)=203.280 | | E(DIHE)=679.154 E(IMPR)=98.782 E(VDW )=526.187 E(ELEC)=-14395.940 | | E(HARM)=93.188 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=5.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-12505.671 grad(E)=3.404 E(BOND)=293.231 E(ANGL)=209.237 | | E(DIHE)=678.721 E(IMPR)=98.549 E(VDW )=524.324 E(ELEC)=-14414.021 | | E(HARM)=97.161 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=6.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12552.944 grad(E)=4.210 E(BOND)=298.405 E(ANGL)=210.736 | | E(DIHE)=677.132 E(IMPR)=99.802 E(VDW )=517.216 E(ELEC)=-14480.618 | | E(HARM)=116.805 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=6.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12554.158 grad(E)=3.610 E(BOND)=292.138 E(ANGL)=209.072 | | E(DIHE)=677.315 E(IMPR)=99.482 E(VDW )=517.996 E(ELEC)=-14471.508 | | E(HARM)=113.890 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=6.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12612.181 grad(E)=3.050 E(BOND)=301.568 E(ANGL)=200.908 | | E(DIHE)=675.903 E(IMPR)=99.358 E(VDW )=514.856 E(ELEC)=-14542.670 | | E(HARM)=130.234 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=6.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-12614.572 grad(E)=3.696 E(BOND)=312.605 E(ANGL)=201.149 | | E(DIHE)=675.607 E(IMPR)=99.500 E(VDW )=514.427 E(ELEC)=-14560.402 | | E(HARM)=134.710 E(CDIH)=1.476 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12674.153 grad(E)=4.000 E(BOND)=323.393 E(ANGL)=203.949 | | E(DIHE)=673.711 E(IMPR)=98.868 E(VDW )=514.189 E(ELEC)=-14652.854 | | E(HARM)=156.003 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=6.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12674.194 grad(E)=3.896 E(BOND)=322.060 E(ANGL)=203.525 | | E(DIHE)=673.754 E(IMPR)=98.860 E(VDW )=514.151 E(ELEC)=-14650.504 | | E(HARM)=155.410 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=6.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12728.713 grad(E)=3.241 E(BOND)=304.550 E(ANGL)=203.103 | | E(DIHE)=672.992 E(IMPR)=95.485 E(VDW )=518.299 E(ELEC)=-14706.250 | | E(HARM)=173.315 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=6.682 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12728.961 grad(E)=3.029 E(BOND)=303.281 E(ANGL)=202.202 | | E(DIHE)=673.035 E(IMPR)=95.599 E(VDW )=517.946 E(ELEC)=-14702.728 | | E(HARM)=172.068 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12768.252 grad(E)=2.676 E(BOND)=297.696 E(ANGL)=205.928 | | E(DIHE)=671.904 E(IMPR)=94.846 E(VDW )=517.506 E(ELEC)=-14748.716 | | E(HARM)=183.886 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=6.748 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-12769.590 grad(E)=3.215 E(BOND)=301.719 E(ANGL)=208.315 | | E(DIHE)=671.664 E(IMPR)=94.847 E(VDW )=517.522 E(ELEC)=-14758.922 | | E(HARM)=186.693 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=6.785 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12810.269 grad(E)=3.140 E(BOND)=301.330 E(ANGL)=219.535 | | E(DIHE)=669.878 E(IMPR)=94.846 E(VDW )=514.887 E(ELEC)=-14828.263 | | E(HARM)=209.310 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=6.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12810.273 grad(E)=3.111 E(BOND)=301.054 E(ANGL)=219.343 | | E(DIHE)=669.894 E(IMPR)=94.835 E(VDW )=514.904 E(ELEC)=-14827.578 | | E(HARM)=209.073 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=6.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12849.486 grad(E)=2.868 E(BOND)=292.042 E(ANGL)=219.943 | | E(DIHE)=668.361 E(IMPR)=95.103 E(VDW )=513.798 E(ELEC)=-14877.835 | | E(HARM)=231.867 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=6.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12849.572 grad(E)=3.001 E(BOND)=292.816 E(ANGL)=220.415 | | E(DIHE)=668.289 E(IMPR)=95.153 E(VDW )=513.791 E(ELEC)=-14880.315 | | E(HARM)=233.053 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=6.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12885.860 grad(E)=3.100 E(BOND)=295.864 E(ANGL)=227.891 | | E(DIHE)=666.553 E(IMPR)=94.902 E(VDW )=517.156 E(ELEC)=-14948.460 | | E(HARM)=252.127 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=6.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14346 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13137.987 grad(E)=3.109 E(BOND)=295.864 E(ANGL)=227.891 | | E(DIHE)=666.553 E(IMPR)=94.902 E(VDW )=517.156 E(ELEC)=-14948.460 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=6.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13146.721 grad(E)=2.379 E(BOND)=290.776 E(ANGL)=226.200 | | E(DIHE)=666.526 E(IMPR)=94.728 E(VDW )=516.988 E(ELEC)=-14949.780 | | E(HARM)=0.005 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=6.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13157.728 grad(E)=2.049 E(BOND)=288.700 E(ANGL)=222.606 | | E(DIHE)=666.451 E(IMPR)=94.238 E(VDW )=516.519 E(ELEC)=-14953.670 | | E(HARM)=0.076 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=6.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13171.365 grad(E)=1.550 E(BOND)=288.310 E(ANGL)=217.889 | | E(DIHE)=666.269 E(IMPR)=94.183 E(VDW )=516.161 E(ELEC)=-14961.485 | | E(HARM)=0.152 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=6.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13178.624 grad(E)=2.379 E(BOND)=297.316 E(ANGL)=213.293 | | E(DIHE)=666.026 E(IMPR)=94.234 E(VDW )=515.725 E(ELEC)=-14972.745 | | E(HARM)=0.390 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13204.322 grad(E)=1.924 E(BOND)=301.000 E(ANGL)=205.198 | | E(DIHE)=665.558 E(IMPR)=93.697 E(VDW )=515.987 E(ELEC)=-14994.321 | | E(HARM)=1.179 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=5.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-13205.768 grad(E)=2.399 E(BOND)=306.137 E(ANGL)=204.460 | | E(DIHE)=665.438 E(IMPR)=93.725 E(VDW )=516.143 E(ELEC)=-15000.791 | | E(HARM)=1.532 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-13228.829 grad(E)=2.683 E(BOND)=307.183 E(ANGL)=204.585 | | E(DIHE)=664.832 E(IMPR)=94.138 E(VDW )=517.979 E(ELEC)=-15029.933 | | E(HARM)=3.710 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=5.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-13229.392 grad(E)=2.302 E(BOND)=304.526 E(ANGL)=203.721 | | E(DIHE)=664.903 E(IMPR)=94.002 E(VDW )=517.686 E(ELEC)=-15026.041 | | E(HARM)=3.344 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=5.876 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13256.316 grad(E)=2.211 E(BOND)=300.796 E(ANGL)=206.425 | | E(DIHE)=664.159 E(IMPR)=94.618 E(VDW )=519.982 E(ELEC)=-15055.981 | | E(HARM)=5.791 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=6.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-13257.961 grad(E)=2.815 E(BOND)=304.698 E(ANGL)=208.488 | | E(DIHE)=663.935 E(IMPR)=94.947 E(VDW )=520.833 E(ELEC)=-15065.466 | | E(HARM)=6.762 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=6.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13290.361 grad(E)=2.475 E(BOND)=300.954 E(ANGL)=209.954 | | E(DIHE)=662.976 E(IMPR)=96.758 E(VDW )=524.078 E(ELEC)=-15104.368 | | E(HARM)=11.664 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=6.279 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13290.992 grad(E)=2.835 E(BOND)=303.800 E(ANGL)=210.919 | | E(DIHE)=662.826 E(IMPR)=97.120 E(VDW )=524.690 E(ELEC)=-15110.643 | | E(HARM)=12.618 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=6.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13328.368 grad(E)=2.837 E(BOND)=301.968 E(ANGL)=214.674 | | E(DIHE)=661.222 E(IMPR)=99.013 E(VDW )=528.501 E(ELEC)=-15161.655 | | E(HARM)=20.760 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=6.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13329.025 grad(E)=3.237 E(BOND)=305.368 E(ANGL)=216.129 | | E(DIHE)=660.984 E(IMPR)=99.346 E(VDW )=529.193 E(ELEC)=-15169.436 | | E(HARM)=22.228 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=6.230 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13369.515 grad(E)=2.827 E(BOND)=311.668 E(ANGL)=225.687 | | E(DIHE)=659.111 E(IMPR)=100.706 E(VDW )=534.548 E(ELEC)=-15243.897 | | E(HARM)=35.160 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=5.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13369.655 grad(E)=2.996 E(BOND)=313.730 E(ANGL)=226.768 | | E(DIHE)=658.999 E(IMPR)=100.810 E(VDW )=534.942 E(ELEC)=-15248.577 | | E(HARM)=36.094 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=5.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13409.087 grad(E)=2.459 E(BOND)=312.169 E(ANGL)=232.613 | | E(DIHE)=657.403 E(IMPR)=102.792 E(VDW )=541.686 E(ELEC)=-15314.043 | | E(HARM)=50.770 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=5.671 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13409.899 grad(E)=2.820 E(BOND)=316.030 E(ANGL)=234.659 | | E(DIHE)=657.157 E(IMPR)=103.215 E(VDW )=542.947 E(ELEC)=-15325.006 | | E(HARM)=53.518 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=5.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13442.411 grad(E)=3.272 E(BOND)=318.768 E(ANGL)=235.822 | | E(DIHE)=655.948 E(IMPR)=104.689 E(VDW )=552.548 E(ELEC)=-15389.474 | | E(HARM)=71.713 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=5.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13442.646 grad(E)=3.011 E(BOND)=316.422 E(ANGL)=235.315 | | E(DIHE)=656.036 E(IMPR)=104.529 E(VDW )=551.745 E(ELEC)=-15384.398 | | E(HARM)=70.165 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=5.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13478.985 grad(E)=2.480 E(BOND)=320.473 E(ANGL)=238.291 | | E(DIHE)=654.616 E(IMPR)=105.970 E(VDW )=561.379 E(ELEC)=-15456.373 | | E(HARM)=88.971 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=5.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13479.410 grad(E)=2.748 E(BOND)=323.878 E(ANGL)=239.241 | | E(DIHE)=654.452 E(IMPR)=106.226 E(VDW )=562.628 E(ELEC)=-15465.111 | | E(HARM)=91.442 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13515.092 grad(E)=2.636 E(BOND)=324.946 E(ANGL)=235.677 | | E(DIHE)=653.228 E(IMPR)=108.433 E(VDW )=572.174 E(ELEC)=-15528.845 | | E(HARM)=110.888 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=5.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13516.184 grad(E)=3.121 E(BOND)=329.752 E(ANGL)=236.011 | | E(DIHE)=652.983 E(IMPR)=109.022 E(VDW )=574.322 E(ELEC)=-15542.253 | | E(HARM)=115.286 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=5.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13553.650 grad(E)=2.826 E(BOND)=323.890 E(ANGL)=227.130 | | E(DIHE)=651.785 E(IMPR)=111.175 E(VDW )=588.010 E(ELEC)=-15606.019 | | E(HARM)=141.479 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=6.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13553.658 grad(E)=2.868 E(BOND)=324.199 E(ANGL)=227.099 | | E(DIHE)=651.768 E(IMPR)=111.216 E(VDW )=588.230 E(ELEC)=-15606.980 | | E(HARM)=141.900 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=6.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13589.552 grad(E)=2.338 E(BOND)=316.974 E(ANGL)=225.031 | | E(DIHE)=650.483 E(IMPR)=111.468 E(VDW )=600.644 E(ELEC)=-15667.935 | | E(HARM)=165.299 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=6.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-13590.240 grad(E)=2.665 E(BOND)=319.495 E(ANGL)=225.563 | | E(DIHE)=650.288 E(IMPR)=111.570 E(VDW )=602.772 E(ELEC)=-15677.688 | | E(HARM)=169.266 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13614.699 grad(E)=3.077 E(BOND)=323.983 E(ANGL)=227.603 | | E(DIHE)=648.909 E(IMPR)=109.190 E(VDW )=617.113 E(ELEC)=-15744.214 | | E(HARM)=193.748 E(CDIH)=1.767 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13615.870 grad(E)=2.512 E(BOND)=319.040 E(ANGL)=226.389 | | E(DIHE)=649.143 E(IMPR)=109.550 E(VDW )=614.464 E(ELEC)=-15732.434 | | E(HARM)=189.234 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=7.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13641.485 grad(E)=2.103 E(BOND)=317.931 E(ANGL)=226.509 | | E(DIHE)=648.061 E(IMPR)=106.769 E(VDW )=622.553 E(ELEC)=-15779.799 | | E(HARM)=207.161 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=7.290 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13642.085 grad(E)=2.403 E(BOND)=320.670 E(ANGL)=227.168 | | E(DIHE)=647.876 E(IMPR)=106.358 E(VDW )=624.095 E(ELEC)=-15788.291 | | E(HARM)=210.515 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=7.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13660.592 grad(E)=2.606 E(BOND)=328.960 E(ANGL)=234.798 | | E(DIHE)=646.346 E(IMPR)=103.424 E(VDW )=631.526 E(ELEC)=-15845.940 | | E(HARM)=229.893 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=7.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13661.274 grad(E)=2.212 E(BOND)=324.803 E(ANGL)=233.124 | | E(DIHE)=646.583 E(IMPR)=103.807 E(VDW )=630.276 E(ELEC)=-15836.767 | | E(HARM)=226.704 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=7.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13679.620 grad(E)=2.115 E(BOND)=326.569 E(ANGL)=237.745 | | E(DIHE)=645.443 E(IMPR)=102.167 E(VDW )=634.116 E(ELEC)=-15875.139 | | E(HARM)=239.575 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=7.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13680.447 grad(E)=2.510 E(BOND)=329.999 E(ANGL)=239.583 | | E(DIHE)=645.151 E(IMPR)=101.844 E(VDW )=635.206 E(ELEC)=-15885.230 | | E(HARM)=243.089 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=7.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13703.544 grad(E)=2.095 E(BOND)=330.174 E(ANGL)=245.554 | | E(DIHE)=643.539 E(IMPR)=101.061 E(VDW )=637.557 E(ELEC)=-15930.957 | | E(HARM)=259.830 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=7.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13704.562 grad(E)=2.445 E(BOND)=333.711 E(ANGL)=248.012 | | E(DIHE)=643.132 E(IMPR)=100.993 E(VDW )=638.315 E(ELEC)=-15942.858 | | E(HARM)=264.393 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=7.125 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13725.403 grad(E)=2.433 E(BOND)=334.628 E(ANGL)=257.490 | | E(DIHE)=640.962 E(IMPR)=101.881 E(VDW )=640.733 E(ELEC)=-15994.834 | | E(HARM)=283.932 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=7.080 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4782 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4782 atoms have been selected out of 4782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1884 atoms have been selected out of 4782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.72954 -11.96406 -15.27104 velocity [A/ps] : 0.00561 -0.00872 -0.01141 ang. mom. [amu A/ps] : 16424.48105 13590.19192 -40296.45943 kin. ener. [Kcal/mol] : 0.06793 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.72954 -11.96406 -15.27104 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)=-12607.291 E(kin)=1402.045 temperature=98.361 | | Etotal =-14009.335 grad(E)=2.460 E(BOND)=334.628 E(ANGL)=257.490 | | E(DIHE)=640.962 E(IMPR)=101.881 E(VDW )=640.733 E(ELEC)=-15994.834 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=7.080 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11290.560 E(kin)=1271.495 temperature=89.202 | | Etotal =-12562.055 grad(E)=16.198 E(BOND)=767.792 E(ANGL)=554.956 | | E(DIHE)=637.199 E(IMPR)=126.133 E(VDW )=624.472 E(ELEC)=-15757.531 | | E(HARM)=472.397 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=7.822 | | 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)=-11784.984 E(kin)=1213.026 temperature=85.100 | | Etotal =-12998.010 grad(E)=13.511 E(BOND)=604.346 E(ANGL)=468.815 | | E(DIHE)=637.496 E(IMPR)=114.967 E(VDW )=660.145 E(ELEC)=-15852.165 | | E(HARM)=356.604 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=8.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=414.331 E(kin)=142.363 temperature=9.987 | | Etotal =336.081 grad(E)=2.223 E(BOND)=78.214 E(ANGL)=67.545 | | E(DIHE)=1.331 E(IMPR)=6.079 E(VDW )=16.916 E(ELEC)=72.509 | | E(HARM)=160.895 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=1.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11481.997 E(kin)=1430.631 temperature=100.366 | | Etotal =-12912.629 grad(E)=15.466 E(BOND)=592.672 E(ANGL)=557.467 | | E(DIHE)=625.694 E(IMPR)=123.763 E(VDW )=702.075 E(ELEC)=-15951.215 | | E(HARM)=426.009 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=7.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11370.169 E(kin)=1462.911 temperature=102.631 | | Etotal =-12833.081 grad(E)=14.679 E(BOND)=637.706 E(ANGL)=518.102 | | E(DIHE)=630.123 E(IMPR)=123.239 E(VDW )=655.606 E(ELEC)=-15882.097 | | E(HARM)=470.322 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=10.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.848 E(kin)=97.608 temperature=6.848 | | Etotal =113.836 grad(E)=1.458 E(BOND)=68.648 E(ANGL)=47.220 | | E(DIHE)=2.717 E(IMPR)=2.832 E(VDW )=23.575 E(ELEC)=70.102 | | E(HARM)=22.771 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=1.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11577.577 E(kin)=1337.969 temperature=93.865 | | Etotal =-12915.545 grad(E)=14.095 E(BOND)=621.026 E(ANGL)=493.458 | | E(DIHE)=633.810 E(IMPR)=119.103 E(VDW )=657.875 E(ELEC)=-15867.131 | | E(HARM)=413.463 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=9.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=361.789 E(kin)=174.665 temperature=12.254 | | Etotal =264.112 grad(E)=1.968 E(BOND)=75.453 E(ANGL)=63.272 | | E(DIHE)=4.262 E(IMPR)=6.292 E(VDW )=20.643 E(ELEC)=72.869 | | E(HARM)=128.202 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=1.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11480.880 E(kin)=1480.622 temperature=103.873 | | Etotal =-12961.501 grad(E)=13.767 E(BOND)=617.663 E(ANGL)=479.652 | | E(DIHE)=639.777 E(IMPR)=122.002 E(VDW )=648.564 E(ELEC)=-15923.365 | | E(HARM)=440.879 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=11.482 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11487.360 E(kin)=1426.694 temperature=100.090 | | Etotal =-12914.054 grad(E)=14.309 E(BOND)=622.710 E(ANGL)=506.847 | | E(DIHE)=632.731 E(IMPR)=119.781 E(VDW )=653.323 E(ELEC)=-15889.492 | | E(HARM)=425.281 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=10.808 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.621 E(kin)=78.451 temperature=5.504 | | Etotal =75.053 grad(E)=1.150 E(BOND)=59.070 E(ANGL)=32.358 | | E(DIHE)=3.999 E(IMPR)=2.314 E(VDW )=21.507 E(ELEC)=29.415 | | E(HARM)=12.225 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=1.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11547.504 E(kin)=1367.544 temperature=95.940 | | Etotal =-12915.048 grad(E)=14.166 E(BOND)=621.587 E(ANGL)=497.921 | | E(DIHE)=633.450 E(IMPR)=119.329 E(VDW )=656.358 E(ELEC)=-15874.585 | | E(HARM)=417.402 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=9.682 | | 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 150 steps ----------------------- | E(kin)+E(total)=298.534 E(kin)=155.369 temperature=10.900 | | Etotal =219.958 grad(E)=1.742 E(BOND)=70.421 E(ANGL)=55.297 | | E(DIHE)=4.207 E(IMPR)=5.318 E(VDW )=21.045 E(ELEC)=62.765 | | E(HARM)=105.062 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=1.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11508.003 E(kin)=1372.863 temperature=96.313 | | Etotal =-12880.866 grad(E)=14.655 E(BOND)=653.484 E(ANGL)=510.644 | | E(DIHE)=644.583 E(IMPR)=121.274 E(VDW )=688.493 E(ELEC)=-15942.351 | | E(HARM)=431.180 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=8.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11511.612 E(kin)=1428.749 temperature=100.234 | | Etotal =-12940.362 grad(E)=14.275 E(BOND)=616.774 E(ANGL)=508.604 | | E(DIHE)=643.297 E(IMPR)=122.621 E(VDW )=661.652 E(ELEC)=-15930.046 | | E(HARM)=423.105 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=10.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.874 E(kin)=57.721 temperature=4.049 | | Etotal =54.338 grad(E)=0.688 E(BOND)=43.022 E(ANGL)=21.928 | | E(DIHE)=2.222 E(IMPR)=1.177 E(VDW )=16.626 E(ELEC)=14.607 | | E(HARM)=6.236 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=1.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11538.531 E(kin)=1382.845 temperature=97.014 | | Etotal =-12921.377 grad(E)=14.194 E(BOND)=620.384 E(ANGL)=500.592 | | E(DIHE)=635.912 E(IMPR)=120.152 E(VDW )=657.682 E(ELEC)=-15888.450 | | E(HARM)=418.828 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=9.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=259.098 E(kin)=140.143 temperature=9.832 | | Etotal =192.729 grad(E)=1.548 E(BOND)=64.703 E(ANGL)=49.345 | | E(DIHE)=5.718 E(IMPR)=4.857 E(VDW )=20.162 E(ELEC)=59.872 | | E(HARM)=91.073 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=1.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73130 -11.96393 -15.27152 velocity [A/ps] : -0.00192 0.00003 0.00740 ang. mom. [amu A/ps] : 72308.88214 15484.52612 -69925.47710 kin. ener. [Kcal/mol] : 0.01672 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: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1884 atoms have been selected out of 4782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73130 -11.96393 -15.27152 velocity [A/ps] : 0.02941 0.01122 0.01283 ang. mom. [amu A/ps] : -75632.13671 -25236.57592 24423.30749 kin. ener. [Kcal/mol] : 0.33019 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73130 -11.96393 -15.27152 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)=-10437.505 E(kin)=2874.540 temperature=201.664 | | Etotal =-13312.045 grad(E)=14.341 E(BOND)=653.484 E(ANGL)=510.644 | | E(DIHE)=644.583 E(IMPR)=121.274 E(VDW )=688.493 E(ELEC)=-15942.351 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=8.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8583.961 E(kin)=2713.731 temperature=190.382 | | Etotal =-11297.693 grad(E)=23.787 E(BOND)=1264.024 E(ANGL)=894.667 | | E(DIHE)=639.681 E(IMPR)=136.343 E(VDW )=643.450 E(ELEC)=-15719.251 | | E(HARM)=826.769 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=13.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9299.261 E(kin)=2548.827 temperature=178.813 | | Etotal =-11848.089 grad(E)=21.437 E(BOND)=1035.251 E(ANGL)=786.015 | | E(DIHE)=643.487 E(IMPR)=128.540 E(VDW )=679.370 E(ELEC)=-15799.023 | | E(HARM)=661.812 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=12.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=605.483 E(kin)=182.634 temperature=12.813 | | Etotal =500.927 grad(E)=1.821 E(BOND)=103.097 E(ANGL)=86.135 | | E(DIHE)=3.010 E(IMPR)=4.293 E(VDW )=26.344 E(ELEC)=92.926 | | E(HARM)=288.026 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=1.790 | | 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 468368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8680.678 E(kin)=2833.673 temperature=198.797 | | Etotal =-11514.351 grad(E)=23.843 E(BOND)=1108.799 E(ANGL)=909.457 | | E(DIHE)=639.101 E(IMPR)=137.973 E(VDW )=724.384 E(ELEC)=-15793.880 | | E(HARM)=747.110 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=10.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8636.297 E(kin)=2870.888 temperature=201.408 | | Etotal =-11507.185 grad(E)=22.868 E(BOND)=1128.768 E(ANGL)=847.259 | | E(DIHE)=636.661 E(IMPR)=136.202 E(VDW )=688.883 E(ELEC)=-15737.910 | | E(HARM)=773.921 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=13.797 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.768 E(kin)=91.422 temperature=6.414 | | Etotal =90.882 grad(E)=1.029 E(BOND)=62.042 E(ANGL)=53.626 | | E(DIHE)=1.198 E(IMPR)=2.581 E(VDW )=20.674 E(ELEC)=37.932 | | E(HARM)=17.047 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=1.623 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8967.779 E(kin)=2709.858 temperature=190.110 | | Etotal =-11677.637 grad(E)=22.152 E(BOND)=1082.009 E(ANGL)=816.637 | | E(DIHE)=640.074 E(IMPR)=132.371 E(VDW )=684.126 E(ELEC)=-15768.467 | | E(HARM)=717.867 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=12.913 | | 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 100 steps ----------------------- | E(kin)+E(total)=541.903 E(kin)=216.304 temperature=15.175 | | Etotal =398.306 grad(E)=1.643 E(BOND)=97.084 E(ANGL)=78.008 | | E(DIHE)=4.111 E(IMPR)=5.218 E(VDW )=24.152 E(ELEC)=77.270 | | E(HARM)=211.582 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=1.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8603.013 E(kin)=2874.027 temperature=201.628 | | Etotal =-11477.040 grad(E)=22.636 E(BOND)=1115.184 E(ANGL)=830.146 | | E(DIHE)=647.502 E(IMPR)=149.097 E(VDW )=633.491 E(ELEC)=-15652.455 | | E(HARM)=785.162 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=10.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8649.396 E(kin)=2838.117 temperature=199.108 | | Etotal =-11487.512 grad(E)=22.795 E(BOND)=1113.946 E(ANGL)=847.786 | | E(DIHE)=641.377 E(IMPR)=135.301 E(VDW )=686.510 E(ELEC)=-15700.085 | | E(HARM)=768.167 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=14.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.804 E(kin)=79.355 temperature=5.567 | | Etotal =81.974 grad(E)=0.896 E(BOND)=56.541 E(ANGL)=40.716 | | E(DIHE)=2.215 E(IMPR)=6.274 E(VDW )=29.806 E(ELEC)=30.748 | | E(HARM)=18.583 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=3.166 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8861.651 E(kin)=2752.611 temperature=193.110 | | Etotal =-11614.262 grad(E)=22.367 E(BOND)=1092.655 E(ANGL)=827.020 | | E(DIHE)=640.508 E(IMPR)=133.348 E(VDW )=684.921 E(ELEC)=-15745.673 | | E(HARM)=734.633 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=13.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=467.481 E(kin)=192.214 temperature=13.485 | | Etotal =340.643 grad(E)=1.469 E(BOND)=87.039 E(ANGL)=69.462 | | E(DIHE)=3.644 E(IMPR)=5.760 E(VDW )=26.197 E(ELEC)=73.039 | | E(HARM)=174.705 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=2.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8729.870 E(kin)=2911.088 temperature=204.228 | | Etotal =-11640.958 grad(E)=22.034 E(BOND)=1104.485 E(ANGL)=810.417 | | E(DIHE)=647.115 E(IMPR)=125.701 E(VDW )=716.942 E(ELEC)=-15762.430 | | E(HARM)=699.854 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=11.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8655.113 E(kin)=2873.269 temperature=201.575 | | Etotal =-11528.382 grad(E)=22.781 E(BOND)=1117.837 E(ANGL)=842.681 | | E(DIHE)=646.544 E(IMPR)=138.107 E(VDW )=706.890 E(ELEC)=-15755.241 | | E(HARM)=757.423 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=13.132 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.943 E(kin)=58.779 temperature=4.124 | | Etotal =69.028 grad(E)=0.637 E(BOND)=49.257 E(ANGL)=28.957 | | E(DIHE)=1.348 E(IMPR)=5.004 E(VDW )=36.089 E(ELEC)=51.079 | | E(HARM)=28.322 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=3.953 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8810.017 E(kin)=2782.775 temperature=195.226 | | Etotal =-11592.792 grad(E)=22.470 E(BOND)=1098.950 E(ANGL)=830.935 | | E(DIHE)=642.017 E(IMPR)=134.538 E(VDW )=690.413 E(ELEC)=-15748.065 | | E(HARM)=740.331 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=13.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=414.958 E(kin)=176.927 temperature=12.412 | | Etotal =299.336 grad(E)=1.324 E(BOND)=80.046 E(ANGL)=62.245 | | E(DIHE)=4.153 E(IMPR)=5.949 E(VDW )=30.509 E(ELEC)=68.341 | | E(HARM)=152.281 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=2.973 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73135 -11.96405 -15.27023 velocity [A/ps] : -0.00588 -0.01141 0.02860 ang. mom. [amu A/ps] : 156546.51183 26968.17895 59552.50003 kin. ener. [Kcal/mol] : 0.28085 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: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1884 atoms have been selected out of 4782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73135 -11.96405 -15.27023 velocity [A/ps] : -0.00949 0.01571 -0.02865 ang. mom. [amu A/ps] : -82712.32767 -55406.55673 -58765.11343 kin. ener. [Kcal/mol] : 0.33077 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73135 -11.96405 -15.27023 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)=-7963.883 E(kin)=4376.929 temperature=307.064 | | Etotal =-12340.812 grad(E)=21.641 E(BOND)=1104.485 E(ANGL)=810.417 | | E(DIHE)=647.115 E(IMPR)=125.701 E(VDW )=716.942 E(ELEC)=-15762.430 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=11.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5713.516 E(kin)=4086.946 temperature=286.720 | | Etotal =-9800.462 grad(E)=29.361 E(BOND)=1697.364 E(ANGL)=1192.550 | | E(DIHE)=656.880 E(IMPR)=159.151 E(VDW )=547.996 E(ELEC)=-15274.381 | | E(HARM)=1191.336 E(CDIH)=9.206 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6666.299 E(kin)=3905.043 temperature=273.959 | | Etotal =-10571.343 grad(E)=27.109 E(BOND)=1472.622 E(ANGL)=1099.992 | | E(DIHE)=651.577 E(IMPR)=140.994 E(VDW )=682.859 E(ELEC)=-15559.895 | | E(HARM)=914.115 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=19.650 | | 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)=750.081 E(kin)=192.828 temperature=13.528 | | Etotal =663.608 grad(E)=1.656 E(BOND)=115.101 E(ANGL)=98.468 | | E(DIHE)=3.932 E(IMPR)=10.468 E(VDW )=83.165 E(ELEC)=172.154 | | E(HARM)=391.177 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=2.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5779.879 E(kin)=4289.639 temperature=300.940 | | Etotal =-10069.518 grad(E)=29.401 E(BOND)=1593.741 E(ANGL)=1243.225 | | E(DIHE)=641.955 E(IMPR)=146.510 E(VDW )=755.044 E(ELEC)=-15535.102 | | E(HARM)=1062.484 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=16.520 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5666.399 E(kin)=4293.355 temperature=301.201 | | Etotal =-9959.754 grad(E)=28.841 E(BOND)=1611.057 E(ANGL)=1204.154 | | E(DIHE)=649.610 E(IMPR)=156.856 E(VDW )=652.428 E(ELEC)=-15356.743 | | E(HARM)=1100.533 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=15.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.075 E(kin)=91.998 temperature=6.454 | | Etotal =111.527 grad(E)=0.710 E(BOND)=56.408 E(ANGL)=52.941 | | E(DIHE)=3.605 E(IMPR)=4.833 E(VDW )=51.601 E(ELEC)=80.636 | | E(HARM)=34.605 E(CDIH)=1.981 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6166.349 E(kin)=4099.199 temperature=287.580 | | Etotal =-10265.548 grad(E)=27.975 E(BOND)=1541.840 E(ANGL)=1152.073 | | E(DIHE)=650.593 E(IMPR)=148.925 E(VDW )=667.643 E(ELEC)=-15458.319 | | E(HARM)=1007.324 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=17.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=729.770 E(kin)=246.007 temperature=17.259 | | Etotal =565.612 grad(E)=1.541 E(BOND)=114.045 E(ANGL)=94.666 | | E(DIHE)=3.898 E(IMPR)=11.374 E(VDW )=70.859 E(ELEC)=168.485 | | E(HARM)=292.910 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=3.593 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5769.733 E(kin)=4259.433 temperature=298.821 | | Etotal =-10029.166 grad(E)=28.720 E(BOND)=1599.429 E(ANGL)=1205.617 | | E(DIHE)=647.071 E(IMPR)=149.952 E(VDW )=654.007 E(ELEC)=-15394.541 | | E(HARM)=1087.234 E(CDIH)=2.887 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5793.060 E(kin)=4272.770 temperature=299.757 | | Etotal =-10065.829 grad(E)=28.618 E(BOND)=1598.440 E(ANGL)=1183.343 | | E(DIHE)=645.917 E(IMPR)=144.018 E(VDW )=747.037 E(ELEC)=-15479.004 | | E(HARM)=1068.878 E(CDIH)=7.865 E(NCS )=0.000 E(NOE )=17.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.850 E(kin)=68.044 temperature=4.774 | | Etotal =69.051 grad(E)=0.627 E(BOND)=54.965 E(ANGL)=37.953 | | E(DIHE)=2.570 E(IMPR)=3.299 E(VDW )=59.099 E(ELEC)=67.166 | | E(HARM)=12.351 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=2.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6041.919 E(kin)=4157.056 temperature=291.639 | | Etotal =-10198.975 grad(E)=28.189 E(BOND)=1560.707 E(ANGL)=1162.496 | | E(DIHE)=649.035 E(IMPR)=147.290 E(VDW )=694.108 E(ELEC)=-15465.214 | | E(HARM)=1027.842 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=17.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=621.382 E(kin)=220.419 temperature=15.464 | | Etotal =473.002 grad(E)=1.344 E(BOND)=101.930 E(ANGL)=81.682 | | E(DIHE)=4.146 E(IMPR)=9.758 E(VDW )=76.892 E(ELEC)=143.261 | | E(HARM)=241.020 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=3.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5868.551 E(kin)=4379.019 temperature=307.211 | | Etotal =-10247.570 grad(E)=27.818 E(BOND)=1532.576 E(ANGL)=1113.321 | | E(DIHE)=664.439 E(IMPR)=145.450 E(VDW )=675.548 E(ELEC)=-15414.718 | | E(HARM)=1008.849 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=19.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5798.428 E(kin)=4295.014 temperature=301.317 | | Etotal =-10093.442 grad(E)=28.592 E(BOND)=1592.563 E(ANGL)=1189.228 | | E(DIHE)=656.013 E(IMPR)=151.801 E(VDW )=679.432 E(ELEC)=-15459.795 | | E(HARM)=1074.191 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=15.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.889 E(kin)=50.430 temperature=3.538 | | Etotal =63.974 grad(E)=0.426 E(BOND)=48.015 E(ANGL)=29.838 | | E(DIHE)=5.114 E(IMPR)=3.104 E(VDW )=15.148 E(ELEC)=44.581 | | E(HARM)=28.181 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=1.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5981.046 E(kin)=4191.545 temperature=294.058 | | Etotal =-10172.592 grad(E)=28.290 E(BOND)=1568.671 E(ANGL)=1169.179 | | E(DIHE)=650.779 E(IMPR)=148.417 E(VDW )=690.439 E(ELEC)=-15463.859 | | E(HARM)=1039.429 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=17.291 | | 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 200 steps ----------------------- | E(kin)+E(total)=548.581 E(kin)=201.601 temperature=14.143 | | Etotal =413.412 grad(E)=1.196 E(BOND)=92.514 E(ANGL)=73.216 | | E(DIHE)=5.345 E(IMPR)=8.811 E(VDW )=67.320 E(ELEC)=126.076 | | E(HARM)=210.165 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=3.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.72881 -11.96897 -15.27134 velocity [A/ps] : 0.02277 -0.02283 0.06123 ang. mom. [amu A/ps] : 14417.24322 -52500.38100 -42246.75719 kin. ener. [Kcal/mol] : 1.36846 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: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1884 atoms have been selected out of 4782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.72881 -11.96897 -15.27134 velocity [A/ps] : 0.03235 0.00383 0.03557 ang. mom. [amu A/ps] :-114915.79876-283017.85136 121643.74670 kin. ener. [Kcal/mol] : 0.66476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.72881 -11.96897 -15.27134 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)=-5664.973 E(kin)=5591.445 temperature=392.269 | | Etotal =-11256.418 grad(E)=27.362 E(BOND)=1532.576 E(ANGL)=1113.321 | | E(DIHE)=664.439 E(IMPR)=145.450 E(VDW )=675.548 E(ELEC)=-15414.718 | | E(HARM)=0.000 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=19.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2797.630 E(kin)=5549.745 temperature=389.343 | | Etotal =-8347.375 grad(E)=34.056 E(BOND)=2155.356 E(ANGL)=1552.990 | | E(DIHE)=656.522 E(IMPR)=162.573 E(VDW )=538.918 E(ELEC)=-15023.316 | | E(HARM)=1568.834 E(CDIH)=9.542 E(NCS )=0.000 E(NOE )=31.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4002.594 E(kin)=5232.262 temperature=367.070 | | Etotal =-9234.856 grad(E)=32.252 E(BOND)=1932.917 E(ANGL)=1430.516 | | E(DIHE)=661.162 E(IMPR)=150.036 E(VDW )=668.750 E(ELEC)=-15277.494 | | E(HARM)=1170.458 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=20.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=940.727 E(kin)=211.632 temperature=14.847 | | Etotal =820.968 grad(E)=1.599 E(BOND)=141.187 E(ANGL)=114.218 | | E(DIHE)=4.379 E(IMPR)=10.154 E(VDW )=73.263 E(ELEC)=160.323 | | E(HARM)=517.540 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=4.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2864.104 E(kin)=5677.501 temperature=398.306 | | Etotal =-8541.605 grad(E)=34.915 E(BOND)=2137.993 E(ANGL)=1598.017 | | E(DIHE)=647.811 E(IMPR)=167.674 E(VDW )=708.965 E(ELEC)=-15186.129 | | E(HARM)=1352.687 E(CDIH)=12.397 E(NCS )=0.000 E(NOE )=18.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2780.066 E(kin)=5718.450 temperature=401.179 | | Etotal =-8498.516 grad(E)=34.104 E(BOND)=2122.965 E(ANGL)=1543.597 | | E(DIHE)=658.688 E(IMPR)=164.971 E(VDW )=649.626 E(ELEC)=-15066.257 | | E(HARM)=1400.553 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=18.560 | | 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)=41.208 E(kin)=79.266 temperature=5.561 | | Etotal =94.413 grad(E)=0.629 E(BOND)=59.444 E(ANGL)=59.435 | | E(DIHE)=6.003 E(IMPR)=5.594 E(VDW )=76.493 E(ELEC)=74.615 | | E(HARM)=63.321 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3391.330 E(kin)=5475.356 temperature=384.124 | | Etotal =-8866.686 grad(E)=33.178 E(BOND)=2027.941 E(ANGL)=1487.057 | | E(DIHE)=659.925 E(IMPR)=157.503 E(VDW )=659.188 E(ELEC)=-15171.876 | | E(HARM)=1285.506 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=19.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=903.868 E(kin)=290.913 temperature=20.409 | | Etotal =690.652 grad(E)=1.528 E(BOND)=144.094 E(ANGL)=107.173 | | E(DIHE)=5.398 E(IMPR)=11.089 E(VDW )=75.503 E(ELEC)=163.679 | | E(HARM)=386.218 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=5.830 | | 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 469174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2817.420 E(kin)=5650.275 temperature=396.396 | | Etotal =-8467.695 grad(E)=34.195 E(BOND)=2082.670 E(ANGL)=1570.765 | | E(DIHE)=657.923 E(IMPR)=160.971 E(VDW )=639.289 E(ELEC)=-15028.151 | | E(HARM)=1415.743 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=22.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2872.496 E(kin)=5691.145 temperature=399.263 | | Etotal =-8563.641 grad(E)=33.993 E(BOND)=2097.326 E(ANGL)=1553.293 | | E(DIHE)=649.214 E(IMPR)=160.869 E(VDW )=648.460 E(ELEC)=-15052.306 | | E(HARM)=1350.251 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=20.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.760 E(kin)=73.257 temperature=5.139 | | Etotal =81.259 grad(E)=0.699 E(BOND)=44.891 E(ANGL)=53.665 | | E(DIHE)=4.009 E(IMPR)=6.433 E(VDW )=20.101 E(ELEC)=43.216 | | E(HARM)=27.373 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3218.385 E(kin)=5547.286 temperature=389.171 | | Etotal =-8765.671 grad(E)=33.450 E(BOND)=2051.069 E(ANGL)=1509.135 | | E(DIHE)=656.354 E(IMPR)=158.625 E(VDW )=655.612 E(ELEC)=-15132.019 | | E(HARM)=1307.087 E(CDIH)=8.601 E(NCS )=0.000 E(NOE )=19.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=777.609 E(kin)=261.834 temperature=18.369 | | Etotal =583.617 grad(E)=1.366 E(BOND)=124.835 E(ANGL)=97.940 | | E(DIHE)=7.091 E(IMPR)=9.914 E(VDW )=62.935 E(ELEC)=147.174 | | E(HARM)=317.213 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=5.443 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2840.696 E(kin)=5839.745 temperature=409.688 | | Etotal =-8680.441 grad(E)=33.169 E(BOND)=2034.998 E(ANGL)=1484.914 | | E(DIHE)=661.822 E(IMPR)=156.386 E(VDW )=703.827 E(ELEC)=-15029.122 | | E(HARM)=1259.407 E(CDIH)=23.471 E(NCS )=0.000 E(NOE )=23.857 | | 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)=-2809.412 E(kin)=5710.014 temperature=400.587 | | Etotal =-8519.426 grad(E)=34.071 E(BOND)=2100.913 E(ANGL)=1548.196 | | E(DIHE)=656.640 E(IMPR)=153.354 E(VDW )=667.640 E(ELEC)=-15045.812 | | E(HARM)=1364.511 E(CDIH)=11.532 E(NCS )=0.000 E(NOE )=23.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.244 E(kin)=57.215 temperature=4.014 | | Etotal =60.580 grad(E)=0.547 E(BOND)=47.228 E(ANGL)=52.168 | | E(DIHE)=6.452 E(IMPR)=5.104 E(VDW )=23.802 E(ELEC)=39.879 | | E(HARM)=43.575 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=2.429 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3116.142 E(kin)=5587.968 temperature=392.025 | | Etotal =-8704.110 grad(E)=33.605 E(BOND)=2063.530 E(ANGL)=1518.901 | | E(DIHE)=656.426 E(IMPR)=157.307 E(VDW )=658.619 E(ELEC)=-15110.467 | | E(HARM)=1321.443 E(CDIH)=9.333 E(NCS )=0.000 E(NOE )=20.798 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=696.343 E(kin)=239.168 temperature=16.779 | | Etotal =517.440 grad(E)=1.244 E(BOND)=112.744 E(ANGL)=90.336 | | E(DIHE)=6.938 E(IMPR)=9.243 E(VDW )=56.030 E(ELEC)=134.299 | | E(HARM)=276.697 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=5.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.72983 -11.96800 -15.27074 velocity [A/ps] : -0.02694 -0.04868 -0.00980 ang. mom. [amu A/ps] : 25343.78466 96445.61887 96796.99182 kin. ener. [Kcal/mol] : 0.91202 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: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1884 atoms have been selected out of 4782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.72983 -11.96800 -15.27074 velocity [A/ps] : -0.01841 0.00300 0.00056 ang. mom. [amu A/ps] : 113876.68558-212079.75602 229230.10595 kin. ener. [Kcal/mol] : 0.09949 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.72983 -11.96800 -15.27074 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)=-2635.735 E(kin)=7304.112 temperature=512.421 | | Etotal =-9939.848 grad(E)=32.715 E(BOND)=2034.998 E(ANGL)=1484.914 | | E(DIHE)=661.822 E(IMPR)=156.386 E(VDW )=703.827 E(ELEC)=-15029.122 | | E(HARM)=0.000 E(CDIH)=23.471 E(NCS )=0.000 E(NOE )=23.857 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=270.683 E(kin)=6907.602 temperature=484.604 | | Etotal =-6636.919 grad(E)=38.984 E(BOND)=2662.862 E(ANGL)=1937.662 | | E(DIHE)=657.584 E(IMPR)=191.180 E(VDW )=541.634 E(ELEC)=-14532.616 | | E(HARM)=1877.424 E(CDIH)=9.848 E(NCS )=0.000 E(NOE )=17.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1073.397 E(kin)=6645.010 temperature=466.182 | | Etotal =-7718.407 grad(E)=36.784 E(BOND)=2401.140 E(ANGL)=1773.595 | | E(DIHE)=660.861 E(IMPR)=162.176 E(VDW )=657.630 E(ELEC)=-14818.348 | | E(HARM)=1406.053 E(CDIH)=13.455 E(NCS )=0.000 E(NOE )=25.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=993.955 E(kin)=241.806 temperature=16.964 | | Etotal =938.808 grad(E)=1.593 E(BOND)=151.264 E(ANGL)=126.802 | | E(DIHE)=4.811 E(IMPR)=12.161 E(VDW )=82.602 E(ELEC)=178.474 | | E(HARM)=619.475 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=214.805 E(kin)=7140.353 temperature=500.933 | | Etotal =-6925.548 grad(E)=39.102 E(BOND)=2552.082 E(ANGL)=2018.682 | | E(DIHE)=644.785 E(IMPR)=182.539 E(VDW )=712.564 E(ELEC)=-14771.646 | | E(HARM)=1705.124 E(CDIH)=9.919 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)=272.427 E(kin)=7143.029 temperature=501.120 | | Etotal =-6870.603 grad(E)=38.554 E(BOND)=2599.361 E(ANGL)=1917.268 | | E(DIHE)=653.224 E(IMPR)=179.609 E(VDW )=587.450 E(ELEC)=-14582.955 | | E(HARM)=1739.923 E(CDIH)=14.351 E(NCS )=0.000 E(NOE )=21.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.958 E(kin)=91.638 temperature=6.429 | | Etotal =99.533 grad(E)=0.646 E(BOND)=79.222 E(ANGL)=70.446 | | E(DIHE)=3.575 E(IMPR)=5.123 E(VDW )=50.732 E(ELEC)=90.690 | | E(HARM)=43.305 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=3.398 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-400.485 E(kin)=6894.020 temperature=483.651 | | Etotal =-7294.505 grad(E)=37.669 E(BOND)=2500.251 E(ANGL)=1845.432 | | E(DIHE)=657.042 E(IMPR)=170.892 E(VDW )=622.540 E(ELEC)=-14700.652 | | E(HARM)=1572.988 E(CDIH)=13.903 E(NCS )=0.000 E(NOE )=23.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=973.459 E(kin)=308.933 temperature=21.673 | | Etotal =790.776 grad(E)=1.503 E(BOND)=156.209 E(ANGL)=125.224 | | E(DIHE)=5.705 E(IMPR)=12.769 E(VDW )=77.005 E(ELEC)=184.095 | | E(HARM)=469.765 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=63.585 E(kin)=7146.649 temperature=501.374 | | Etotal =-7083.063 grad(E)=37.857 E(BOND)=2494.262 E(ANGL)=1878.627 | | E(DIHE)=654.905 E(IMPR)=159.766 E(VDW )=607.740 E(ELEC)=-14519.532 | | E(HARM)=1610.505 E(CDIH)=12.310 E(NCS )=0.000 E(NOE )=18.353 | | 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)=90.060 E(kin)=7150.051 temperature=501.613 | | Etotal =-7059.992 grad(E)=38.244 E(BOND)=2564.498 E(ANGL)=1884.235 | | E(DIHE)=649.484 E(IMPR)=169.048 E(VDW )=686.478 E(ELEC)=-14678.503 | | E(HARM)=1629.757 E(CDIH)=11.752 E(NCS )=0.000 E(NOE )=23.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.918 E(kin)=74.010 temperature=5.192 | | Etotal =70.176 grad(E)=0.599 E(BOND)=43.722 E(ANGL)=56.800 | | E(DIHE)=8.757 E(IMPR)=5.417 E(VDW )=54.907 E(ELEC)=80.511 | | E(HARM)=35.318 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=2.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-236.970 E(kin)=6979.363 temperature=489.638 | | Etotal =-7216.334 grad(E)=37.861 E(BOND)=2521.666 E(ANGL)=1858.366 | | E(DIHE)=654.523 E(IMPR)=170.278 E(VDW )=643.853 E(ELEC)=-14693.269 | | E(HARM)=1591.911 E(CDIH)=13.186 E(NCS )=0.000 E(NOE )=23.153 | | 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 150 steps ----------------------- | E(kin)+E(total)=828.153 E(kin)=282.877 temperature=19.845 | | Etotal =656.313 grad(E)=1.304 E(BOND)=133.499 E(ANGL)=108.922 | | E(DIHE)=7.743 E(IMPR)=10.919 E(VDW )=76.593 E(ELEC)=157.683 | | E(HARM)=385.034 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=3.568 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=70.578 E(kin)=7221.140 temperature=506.600 | | Etotal =-7150.563 grad(E)=37.545 E(BOND)=2543.570 E(ANGL)=1789.300 | | E(DIHE)=663.166 E(IMPR)=178.182 E(VDW )=635.748 E(ELEC)=-14620.522 | | E(HARM)=1619.496 E(CDIH)=9.812 E(NCS )=0.000 E(NOE )=30.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=105.356 E(kin)=7128.073 temperature=500.071 | | Etotal =-7022.716 grad(E)=38.268 E(BOND)=2559.618 E(ANGL)=1892.290 | | E(DIHE)=660.233 E(IMPR)=172.224 E(VDW )=605.638 E(ELEC)=-14635.299 | | E(HARM)=1686.717 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=22.803 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.209 E(kin)=66.536 temperature=4.668 | | Etotal =68.946 grad(E)=0.518 E(BOND)=64.321 E(ANGL)=61.237 | | E(DIHE)=4.482 E(IMPR)=4.819 E(VDW )=15.858 E(ELEC)=46.479 | | E(HARM)=36.310 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=3.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-151.389 E(kin)=7016.541 temperature=492.246 | | Etotal =-7167.929 grad(E)=37.963 E(BOND)=2531.154 E(ANGL)=1866.847 | | E(DIHE)=655.951 E(IMPR)=170.764 E(VDW )=634.299 E(ELEC)=-14678.776 | | E(HARM)=1615.612 E(CDIH)=13.154 E(NCS )=0.000 E(NOE )=23.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=732.436 E(kin)=255.476 temperature=17.923 | | Etotal =575.567 grad(E)=1.172 E(BOND)=121.123 E(ANGL)=100.256 | | E(DIHE)=7.490 E(IMPR)=9.795 E(VDW )=68.823 E(ELEC)=140.776 | | E(HARM)=336.457 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=3.644 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : 0.01309 0.00986 -0.02988 ang. mom. [amu A/ps] : 28151.86741 220179.56177 30068.94151 kin. ener. [Kcal/mol] : 0.33191 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: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4782 SELRPN: 0 atoms have been selected out of 4782 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : -0.05744 0.00042 -0.02574 ang. mom. [amu A/ps] :-120486.56647-371103.58869 111867.33552 kin. ener. [Kcal/mol] : 1.13224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 12502 exclusions, 4287 interactions(1-4) and 8215 GB exclusions NBONDS: found 469679 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)=-336.084 E(kin)=7107.642 temperature=498.638 | | Etotal =-7443.726 grad(E)=37.078 E(BOND)=2543.570 E(ANGL)=1789.300 | | E(DIHE)=1989.499 E(IMPR)=178.182 E(VDW )=635.748 E(ELEC)=-14620.522 | | E(HARM)=0.000 E(CDIH)=9.812 E(NCS )=0.000 E(NOE )=30.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-175.815 E(kin)=7146.160 temperature=501.340 | | Etotal =-7321.975 grad(E)=37.035 E(BOND)=2435.017 E(ANGL)=1975.591 | | E(DIHE)=1695.948 E(IMPR)=201.501 E(VDW )=524.975 E(ELEC)=-14203.865 | | E(HARM)=0.000 E(CDIH)=18.409 E(NCS )=0.000 E(NOE )=30.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-209.327 E(kin)=7107.084 temperature=498.599 | | Etotal =-7316.411 grad(E)=37.108 E(BOND)=2479.192 E(ANGL)=1946.579 | | E(DIHE)=1813.252 E(IMPR)=190.767 E(VDW )=656.024 E(ELEC)=-14444.348 | | E(HARM)=0.000 E(CDIH)=15.925 E(NCS )=0.000 E(NOE )=26.199 | | 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)=75.067 E(kin)=84.984 temperature=5.962 | | Etotal =100.794 grad(E)=0.516 E(BOND)=53.059 E(ANGL)=63.828 | | E(DIHE)=79.484 E(IMPR)=9.448 E(VDW )=78.879 E(ELEC)=131.757 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=5.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-471.688 E(kin)=7075.740 temperature=496.400 | | Etotal =-7547.428 grad(E)=37.294 E(BOND)=2409.569 E(ANGL)=2105.573 | | E(DIHE)=1603.206 E(IMPR)=208.044 E(VDW )=373.941 E(ELEC)=-14281.757 | | E(HARM)=0.000 E(CDIH)=11.706 E(NCS )=0.000 E(NOE )=22.290 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-306.801 E(kin)=7165.087 temperature=502.668 | | Etotal =-7471.888 grad(E)=36.875 E(BOND)=2418.789 E(ANGL)=2022.957 | | E(DIHE)=1631.638 E(IMPR)=215.306 E(VDW )=371.537 E(ELEC)=-14180.759 | | E(HARM)=0.000 E(CDIH)=18.548 E(NCS )=0.000 E(NOE )=30.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.162 E(kin)=77.285 temperature=5.422 | | Etotal =122.113 grad(E)=0.618 E(BOND)=44.477 E(ANGL)=56.851 | | E(DIHE)=27.883 E(IMPR)=7.097 E(VDW )=58.505 E(ELEC)=58.295 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=3.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-258.064 E(kin)=7136.086 temperature=500.633 | | Etotal =-7394.150 grad(E)=36.991 E(BOND)=2448.990 E(ANGL)=1984.768 | | E(DIHE)=1722.445 E(IMPR)=203.037 E(VDW )=513.780 E(ELEC)=-14312.553 | | E(HARM)=0.000 E(CDIH)=17.236 E(NCS )=0.000 E(NOE )=28.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.686 E(kin)=86.248 temperature=6.051 | | Etotal =136.304 grad(E)=0.581 E(BOND)=57.523 E(ANGL)=71.494 | | E(DIHE)=108.598 E(IMPR)=14.845 E(VDW )=158.289 E(ELEC)=166.580 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=4.899 | | 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 471570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-682.345 E(kin)=7232.313 temperature=507.384 | | Etotal =-7914.658 grad(E)=36.516 E(BOND)=2275.593 E(ANGL)=2106.383 | | E(DIHE)=1580.109 E(IMPR)=220.957 E(VDW )=428.691 E(ELEC)=-14585.420 | | E(HARM)=0.000 E(CDIH)=22.219 E(NCS )=0.000 E(NOE )=36.809 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-580.510 E(kin)=7156.597 temperature=502.072 | | Etotal =-7737.107 grad(E)=36.499 E(BOND)=2380.610 E(ANGL)=2057.309 | | E(DIHE)=1583.448 E(IMPR)=218.566 E(VDW )=353.808 E(ELEC)=-14376.263 | | E(HARM)=0.000 E(CDIH)=19.407 E(NCS )=0.000 E(NOE )=26.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.686 E(kin)=74.953 temperature=5.258 | | Etotal =94.261 grad(E)=0.595 E(BOND)=64.912 E(ANGL)=60.934 | | E(DIHE)=11.181 E(IMPR)=5.182 E(VDW )=37.194 E(ELEC)=96.674 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=4.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-365.546 E(kin)=7142.923 temperature=501.113 | | Etotal =-7508.469 grad(E)=36.827 E(BOND)=2426.197 E(ANGL)=2008.948 | | E(DIHE)=1676.113 E(IMPR)=208.213 E(VDW )=460.456 E(ELEC)=-14333.790 | | E(HARM)=0.000 E(CDIH)=17.960 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 150 steps ----------------------- | E(kin)+E(total)=173.860 E(kin)=83.218 temperature=5.838 | | Etotal =203.679 grad(E)=0.630 E(BOND)=68.187 E(ANGL)=76.254 | | E(DIHE)=110.442 E(IMPR)=14.472 E(VDW )=151.168 E(ELEC)=150.055 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=4.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-826.716 E(kin)=7168.920 temperature=502.937 | | Etotal =-7995.636 grad(E)=36.469 E(BOND)=2344.296 E(ANGL)=2051.255 | | E(DIHE)=1525.785 E(IMPR)=251.076 E(VDW )=458.322 E(ELEC)=-14680.423 | | E(HARM)=0.000 E(CDIH)=25.453 E(NCS )=0.000 E(NOE )=28.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-757.811 E(kin)=7145.115 temperature=501.267 | | Etotal =-7902.927 grad(E)=36.281 E(BOND)=2353.214 E(ANGL)=2049.399 | | E(DIHE)=1558.814 E(IMPR)=227.768 E(VDW )=444.254 E(ELEC)=-14589.706 | | E(HARM)=0.000 E(CDIH)=20.389 E(NCS )=0.000 E(NOE )=32.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.603 E(kin)=72.281 temperature=5.071 | | Etotal =82.498 grad(E)=0.554 E(BOND)=53.900 E(ANGL)=55.529 | | E(DIHE)=14.113 E(IMPR)=9.636 E(VDW )=15.400 E(ELEC)=43.231 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=7.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-463.612 E(kin)=7143.471 temperature=501.151 | | Etotal =-7607.083 grad(E)=36.691 E(BOND)=2407.951 E(ANGL)=2019.061 | | E(DIHE)=1646.788 E(IMPR)=213.102 E(VDW )=456.406 E(ELEC)=-14397.769 | | E(HARM)=0.000 E(CDIH)=18.567 E(NCS )=0.000 E(NOE )=28.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=227.466 E(kin)=80.629 temperature=5.657 | | Etotal =248.978 grad(E)=0.656 E(BOND)=72.195 E(ANGL)=73.747 | | E(DIHE)=108.525 E(IMPR)=15.875 E(VDW )=131.329 E(ELEC)=172.147 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=6.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1045.214 E(kin)=7092.375 temperature=497.567 | | Etotal =-8137.588 grad(E)=36.026 E(BOND)=2387.357 E(ANGL)=2006.276 | | E(DIHE)=1536.999 E(IMPR)=244.554 E(VDW )=436.805 E(ELEC)=-14796.111 | | E(HARM)=0.000 E(CDIH)=12.960 E(NCS )=0.000 E(NOE )=33.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-920.765 E(kin)=7151.195 temperature=501.693 | | Etotal =-8071.960 grad(E)=36.021 E(BOND)=2317.705 E(ANGL)=2026.372 | | E(DIHE)=1546.672 E(IMPR)=245.720 E(VDW )=433.133 E(ELEC)=-14688.848 | | E(HARM)=0.000 E(CDIH)=17.541 E(NCS )=0.000 E(NOE )=29.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.286 E(kin)=54.417 temperature=3.818 | | Etotal =89.349 grad(E)=0.558 E(BOND)=33.785 E(ANGL)=58.204 | | E(DIHE)=12.238 E(IMPR)=9.170 E(VDW )=14.363 E(ELEC)=37.409 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=5.020 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-555.043 E(kin)=7145.016 temperature=501.260 | | Etotal =-7700.058 grad(E)=36.557 E(BOND)=2389.902 E(ANGL)=2020.523 | | E(DIHE)=1626.765 E(IMPR)=219.625 E(VDW )=451.751 E(ELEC)=-14455.985 | | E(HARM)=0.000 E(CDIH)=18.362 E(NCS )=0.000 E(NOE )=28.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=274.791 E(kin)=76.175 temperature=5.344 | | Etotal =292.859 grad(E)=0.692 E(BOND)=75.506 E(ANGL)=70.972 | | E(DIHE)=105.146 E(IMPR)=19.714 E(VDW )=118.007 E(ELEC)=193.762 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=6.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1213.177 E(kin)=7165.992 temperature=502.731 | | Etotal =-8379.169 grad(E)=35.159 E(BOND)=2305.077 E(ANGL)=1982.879 | | E(DIHE)=1516.970 E(IMPR)=245.313 E(VDW )=424.470 E(ELEC)=-14915.709 | | E(HARM)=0.000 E(CDIH)=17.267 E(NCS )=0.000 E(NOE )=44.563 | | 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)=-1106.912 E(kin)=7147.873 temperature=501.460 | | Etotal =-8254.784 grad(E)=35.801 E(BOND)=2301.289 E(ANGL)=2005.226 | | E(DIHE)=1517.165 E(IMPR)=243.752 E(VDW )=444.985 E(ELEC)=-14816.244 | | E(HARM)=0.000 E(CDIH)=16.540 E(NCS )=0.000 E(NOE )=32.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.755 E(kin)=57.222 temperature=4.014 | | Etotal =88.256 grad(E)=0.556 E(BOND)=37.869 E(ANGL)=47.496 | | E(DIHE)=9.034 E(IMPR)=8.001 E(VDW )=21.610 E(ELEC)=58.770 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=4.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-647.021 E(kin)=7145.492 temperature=501.293 | | Etotal =-7792.513 grad(E)=36.431 E(BOND)=2375.133 E(ANGL)=2017.974 | | E(DIHE)=1608.498 E(IMPR)=223.647 E(VDW )=450.623 E(ELEC)=-14516.028 | | E(HARM)=0.000 E(CDIH)=18.058 E(NCS )=0.000 E(NOE )=29.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=325.240 E(kin)=73.365 temperature=5.147 | | Etotal =339.866 grad(E)=0.728 E(BOND)=77.978 E(ANGL)=67.867 | | E(DIHE)=104.379 E(IMPR)=20.381 E(VDW )=108.116 E(ELEC)=223.357 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=5.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1242.174 E(kin)=7153.819 temperature=501.877 | | Etotal =-8395.993 grad(E)=35.372 E(BOND)=2289.018 E(ANGL)=2013.075 | | E(DIHE)=1549.800 E(IMPR)=241.012 E(VDW )=449.090 E(ELEC)=-14972.559 | | E(HARM)=0.000 E(CDIH)=12.351 E(NCS )=0.000 E(NOE )=22.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1212.859 E(kin)=7130.507 temperature=500.242 | | Etotal =-8343.365 grad(E)=35.730 E(BOND)=2301.272 E(ANGL)=2019.157 | | E(DIHE)=1542.656 E(IMPR)=244.500 E(VDW )=438.872 E(ELEC)=-14938.322 | | E(HARM)=0.000 E(CDIH)=17.472 E(NCS )=0.000 E(NOE )=31.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.810 E(kin)=46.573 temperature=3.267 | | Etotal =51.119 grad(E)=0.322 E(BOND)=35.591 E(ANGL)=38.856 | | E(DIHE)=17.630 E(IMPR)=5.433 E(VDW )=14.946 E(ELEC)=30.801 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=7.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-727.855 E(kin)=7143.351 temperature=501.143 | | Etotal =-7871.206 grad(E)=36.331 E(BOND)=2364.581 E(ANGL)=2018.143 | | E(DIHE)=1599.092 E(IMPR)=226.626 E(VDW )=448.945 E(ELEC)=-14576.356 | | E(HARM)=0.000 E(CDIH)=17.974 E(NCS )=0.000 E(NOE )=29.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=360.475 E(kin)=70.362 temperature=4.936 | | Etotal =369.509 grad(E)=0.727 E(BOND)=77.851 E(ANGL)=64.528 | | E(DIHE)=99.569 E(IMPR)=20.335 E(VDW )=100.339 E(ELEC)=254.428 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=6.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1525.733 E(kin)=7122.037 temperature=499.648 | | Etotal =-8647.770 grad(E)=35.036 E(BOND)=2278.583 E(ANGL)=1962.917 | | E(DIHE)=1549.973 E(IMPR)=247.569 E(VDW )=410.952 E(ELEC)=-15138.827 | | E(HARM)=0.000 E(CDIH)=18.687 E(NCS )=0.000 E(NOE )=22.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1412.434 E(kin)=7161.011 temperature=502.382 | | Etotal =-8573.445 grad(E)=35.368 E(BOND)=2269.164 E(ANGL)=1980.131 | | E(DIHE)=1547.893 E(IMPR)=239.860 E(VDW )=484.674 E(ELEC)=-15133.837 | | E(HARM)=0.000 E(CDIH)=13.498 E(NCS )=0.000 E(NOE )=25.172 | | 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)=87.547 E(kin)=51.233 temperature=3.594 | | Etotal =86.610 grad(E)=0.394 E(BOND)=45.331 E(ANGL)=41.898 | | E(DIHE)=7.141 E(IMPR)=6.196 E(VDW )=38.715 E(ELEC)=42.503 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=7.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-813.427 E(kin)=7145.559 temperature=501.298 | | Etotal =-7958.986 grad(E)=36.210 E(BOND)=2352.654 E(ANGL)=2013.391 | | E(DIHE)=1592.692 E(IMPR)=228.280 E(VDW )=453.411 E(ELEC)=-14646.041 | | E(HARM)=0.000 E(CDIH)=17.415 E(NCS )=0.000 E(NOE )=29.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=407.328 E(kin)=68.514 temperature=4.807 | | Etotal =417.546 grad(E)=0.764 E(BOND)=80.969 E(ANGL)=63.410 | | E(DIHE)=94.698 E(IMPR)=19.641 E(VDW )=95.585 E(ELEC)=301.429 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=6.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1460.484 E(kin)=7154.239 temperature=501.907 | | Etotal =-8614.723 grad(E)=35.256 E(BOND)=2233.744 E(ANGL)=1968.914 | | E(DIHE)=1537.356 E(IMPR)=240.636 E(VDW )=425.674 E(ELEC)=-15060.170 | | E(HARM)=0.000 E(CDIH)=11.153 E(NCS )=0.000 E(NOE )=27.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1455.986 E(kin)=7120.507 temperature=499.540 | | Etotal =-8576.493 grad(E)=35.385 E(BOND)=2269.262 E(ANGL)=2004.793 | | E(DIHE)=1529.933 E(IMPR)=237.592 E(VDW )=443.395 E(ELEC)=-15103.679 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=27.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.520 E(kin)=36.499 temperature=2.561 | | Etotal =40.531 grad(E)=0.172 E(BOND)=38.303 E(ANGL)=28.960 | | E(DIHE)=10.793 E(IMPR)=7.114 E(VDW )=21.624 E(ELEC)=37.502 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=5.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-884.823 E(kin)=7142.775 temperature=501.102 | | Etotal =-8027.598 grad(E)=36.119 E(BOND)=2343.388 E(ANGL)=2012.436 | | E(DIHE)=1585.719 E(IMPR)=229.315 E(VDW )=452.298 E(ELEC)=-14696.889 | | E(HARM)=0.000 E(CDIH)=17.141 E(NCS )=0.000 E(NOE )=28.995 | | 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 450 steps ----------------------- | E(kin)+E(total)=434.016 E(kin)=66.201 temperature=4.644 | | Etotal =439.108 grad(E)=0.768 E(BOND)=81.715 E(ANGL)=60.618 | | E(DIHE)=91.506 E(IMPR)=18.897 E(VDW )=90.461 E(ELEC)=318.756 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=6.428 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 520317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1353.706 E(kin)=7074.252 temperature=496.295 | | Etotal =-8427.958 grad(E)=35.614 E(BOND)=2293.948 E(ANGL)=2019.009 | | E(DIHE)=1550.472 E(IMPR)=227.350 E(VDW )=496.920 E(ELEC)=-15055.568 | | E(HARM)=0.000 E(CDIH)=15.099 E(NCS )=0.000 E(NOE )=24.813 | | 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)=-1450.790 E(kin)=7112.984 temperature=499.012 | | Etotal =-8563.774 grad(E)=35.374 E(BOND)=2257.941 E(ANGL)=1988.581 | | E(DIHE)=1544.915 E(IMPR)=243.560 E(VDW )=453.788 E(ELEC)=-15090.774 | | E(HARM)=0.000 E(CDIH)=15.515 E(NCS )=0.000 E(NOE )=22.700 | | 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)=34.406 E(kin)=44.111 temperature=3.095 | | Etotal =63.928 grad(E)=0.242 E(BOND)=30.370 E(ANGL)=33.082 | | E(DIHE)=9.113 E(IMPR)=8.271 E(VDW )=19.006 E(ELEC)=52.405 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-941.419 E(kin)=7139.796 temperature=500.893 | | Etotal =-8081.215 grad(E)=36.044 E(BOND)=2334.844 E(ANGL)=2010.050 | | E(DIHE)=1581.639 E(IMPR)=230.739 E(VDW )=452.447 E(ELEC)=-14736.278 | | E(HARM)=0.000 E(CDIH)=16.978 E(NCS )=0.000 E(NOE )=28.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=445.511 E(kin)=64.952 temperature=4.557 | | Etotal =447.009 grad(E)=0.766 E(BOND)=82.213 E(ANGL)=58.888 | | E(DIHE)=87.716 E(IMPR)=18.614 E(VDW )=86.030 E(ELEC)=325.088 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=6.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1534.908 E(kin)=7141.899 temperature=501.041 | | Etotal =-8676.807 grad(E)=35.410 E(BOND)=2238.148 E(ANGL)=2017.218 | | E(DIHE)=1541.145 E(IMPR)=234.197 E(VDW )=441.278 E(ELEC)=-15187.853 | | E(HARM)=0.000 E(CDIH)=16.781 E(NCS )=0.000 E(NOE )=22.279 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1449.050 E(kin)=7151.320 temperature=501.702 | | Etotal =-8600.370 grad(E)=35.343 E(BOND)=2264.730 E(ANGL)=2007.262 | | E(DIHE)=1536.029 E(IMPR)=234.804 E(VDW )=504.734 E(ELEC)=-15191.245 | | E(HARM)=0.000 E(CDIH)=17.997 E(NCS )=0.000 E(NOE )=25.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.303 E(kin)=51.066 temperature=3.583 | | Etotal =94.183 grad(E)=0.266 E(BOND)=42.901 E(ANGL)=34.190 | | E(DIHE)=9.495 E(IMPR)=12.795 E(VDW )=36.810 E(ELEC)=61.649 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=4.646 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-987.568 E(kin)=7140.844 temperature=500.967 | | Etotal =-8128.411 grad(E)=35.980 E(BOND)=2328.470 E(ANGL)=2009.797 | | E(DIHE)=1577.492 E(IMPR)=231.109 E(VDW )=457.200 E(ELEC)=-14777.639 | | E(HARM)=0.000 E(CDIH)=17.071 E(NCS )=0.000 E(NOE )=28.088 | | 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 550 steps ----------------------- | E(kin)+E(total)=449.865 E(kin)=63.901 temperature=4.483 | | Etotal =452.474 grad(E)=0.762 E(BOND)=81.964 E(ANGL)=57.091 | | E(DIHE)=84.704 E(IMPR)=18.200 E(VDW )=84.128 E(ELEC)=336.938 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=6.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1616.900 E(kin)=7136.392 temperature=500.655 | | Etotal =-8753.292 grad(E)=35.504 E(BOND)=2301.174 E(ANGL)=1998.016 | | E(DIHE)=1543.982 E(IMPR)=239.233 E(VDW )=404.093 E(ELEC)=-15286.578 | | E(HARM)=0.000 E(CDIH)=17.428 E(NCS )=0.000 E(NOE )=29.359 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1565.478 E(kin)=7137.935 temperature=500.763 | | Etotal =-8703.413 grad(E)=35.188 E(BOND)=2241.427 E(ANGL)=1987.729 | | E(DIHE)=1552.242 E(IMPR)=234.254 E(VDW )=436.858 E(ELEC)=-15199.219 | | E(HARM)=0.000 E(CDIH)=15.697 E(NCS )=0.000 E(NOE )=27.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.582 E(kin)=48.154 temperature=3.378 | | Etotal =56.142 grad(E)=0.299 E(BOND)=33.162 E(ANGL)=38.695 | | E(DIHE)=7.749 E(IMPR)=4.834 E(VDW )=25.997 E(ELEC)=50.656 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=4.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1035.727 E(kin)=7140.601 temperature=500.950 | | Etotal =-8176.328 grad(E)=35.914 E(BOND)=2321.216 E(ANGL)=2007.958 | | E(DIHE)=1575.388 E(IMPR)=231.371 E(VDW )=455.505 E(ELEC)=-14812.770 | | E(HARM)=0.000 E(CDIH)=16.957 E(NCS )=0.000 E(NOE )=28.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=459.435 E(kin)=62.745 temperature=4.402 | | Etotal =461.725 grad(E)=0.766 E(BOND)=82.636 E(ANGL)=56.123 | | E(DIHE)=81.428 E(IMPR)=17.503 E(VDW )=81.090 E(ELEC)=343.303 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=6.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1643.644 E(kin)=7133.887 temperature=500.479 | | Etotal =-8777.531 grad(E)=35.323 E(BOND)=2299.009 E(ANGL)=2052.652 | | E(DIHE)=1509.468 E(IMPR)=232.320 E(VDW )=367.514 E(ELEC)=-15277.787 | | E(HARM)=0.000 E(CDIH)=14.371 E(NCS )=0.000 E(NOE )=24.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1649.084 E(kin)=7129.840 temperature=500.195 | | Etotal =-8778.923 grad(E)=35.066 E(BOND)=2225.319 E(ANGL)=2036.213 | | E(DIHE)=1530.935 E(IMPR)=227.076 E(VDW )=409.575 E(ELEC)=-15254.434 | | E(HARM)=0.000 E(CDIH)=15.557 E(NCS )=0.000 E(NOE )=30.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.310 E(kin)=43.879 temperature=3.078 | | Etotal =44.055 grad(E)=0.299 E(BOND)=36.928 E(ANGL)=41.886 | | E(DIHE)=10.154 E(IMPR)=6.319 E(VDW )=19.696 E(ELEC)=34.908 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=5.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1082.908 E(kin)=7139.773 temperature=500.892 | | Etotal =-8222.681 grad(E)=35.849 E(BOND)=2313.839 E(ANGL)=2010.131 | | E(DIHE)=1571.969 E(IMPR)=231.040 E(VDW )=451.972 E(ELEC)=-14846.744 | | E(HARM)=0.000 E(CDIH)=16.849 E(NCS )=0.000 E(NOE )=28.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=470.715 E(kin)=61.566 temperature=4.319 | | Etotal =471.937 grad(E)=0.775 E(BOND)=84.031 E(ANGL)=55.670 | | E(DIHE)=79.176 E(IMPR)=16.946 E(VDW )=79.053 E(ELEC)=350.337 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=6.244 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 546007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1653.548 E(kin)=7141.626 temperature=501.022 | | Etotal =-8795.174 grad(E)=34.984 E(BOND)=2247.318 E(ANGL)=2017.650 | | E(DIHE)=1543.686 E(IMPR)=228.519 E(VDW )=414.940 E(ELEC)=-15290.490 | | E(HARM)=0.000 E(CDIH)=16.512 E(NCS )=0.000 E(NOE )=26.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1652.479 E(kin)=7127.274 temperature=500.015 | | Etotal =-8779.753 grad(E)=35.027 E(BOND)=2227.143 E(ANGL)=2002.259 | | E(DIHE)=1526.321 E(IMPR)=235.547 E(VDW )=382.430 E(ELEC)=-15203.342 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=34.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.762 E(kin)=32.316 temperature=2.267 | | Etotal =33.761 grad(E)=0.229 E(BOND)=32.633 E(ANGL)=36.385 | | E(DIHE)=11.287 E(IMPR)=6.038 E(VDW )=20.471 E(ELEC)=40.675 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=5.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1123.592 E(kin)=7138.881 temperature=500.829 | | Etotal =-8262.472 grad(E)=35.790 E(BOND)=2307.647 E(ANGL)=2009.569 | | E(DIHE)=1568.708 E(IMPR)=231.362 E(VDW )=447.005 E(ELEC)=-14872.216 | | E(HARM)=0.000 E(CDIH)=16.728 E(NCS )=0.000 E(NOE )=28.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=476.731 E(kin)=60.039 temperature=4.212 | | Etotal =476.948 grad(E)=0.778 E(BOND)=84.448 E(ANGL)=54.557 | | E(DIHE)=77.255 E(IMPR)=16.450 E(VDW )=78.446 E(ELEC)=350.031 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=6.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1839.506 E(kin)=7198.480 temperature=505.010 | | Etotal =-9037.985 grad(E)=34.512 E(BOND)=2186.609 E(ANGL)=1931.658 | | E(DIHE)=1490.805 E(IMPR)=247.451 E(VDW )=395.148 E(ELEC)=-15336.767 | | E(HARM)=0.000 E(CDIH)=14.748 E(NCS )=0.000 E(NOE )=32.362 | | 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)=-1745.347 E(kin)=7150.814 temperature=501.666 | | Etotal =-8896.161 grad(E)=34.885 E(BOND)=2218.630 E(ANGL)=2006.650 | | E(DIHE)=1517.839 E(IMPR)=243.717 E(VDW )=412.778 E(ELEC)=-15349.652 | | E(HARM)=0.000 E(CDIH)=15.767 E(NCS )=0.000 E(NOE )=38.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.242 E(kin)=44.653 temperature=3.133 | | Etotal =67.133 grad(E)=0.352 E(BOND)=39.924 E(ANGL)=39.066 | | E(DIHE)=15.908 E(IMPR)=7.784 E(VDW )=25.384 E(ELEC)=50.364 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=7.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1165.042 E(kin)=7139.676 temperature=500.885 | | Etotal =-8304.718 grad(E)=35.730 E(BOND)=2301.712 E(ANGL)=2009.374 | | E(DIHE)=1565.317 E(IMPR)=232.186 E(VDW )=444.723 E(ELEC)=-14904.045 | | E(HARM)=0.000 E(CDIH)=16.664 E(NCS )=0.000 E(NOE )=29.350 | | E(COUP)=0.000 E(CARB)=0.000 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)=486.152 E(kin)=59.212 temperature=4.154 | | Etotal =487.443 grad(E)=0.790 E(BOND)=85.178 E(ANGL)=53.668 | | E(DIHE)=75.818 E(IMPR)=16.312 E(VDW )=76.546 E(ELEC)=358.756 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=6.899 | | 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 556907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1773.848 E(kin)=7142.440 temperature=501.079 | | Etotal =-8916.289 grad(E)=35.017 E(BOND)=2211.261 E(ANGL)=2025.431 | | E(DIHE)=1535.294 E(IMPR)=241.641 E(VDW )=266.697 E(ELEC)=-15234.481 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=29.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1797.045 E(kin)=7119.154 temperature=499.445 | | Etotal =-8916.199 grad(E)=34.874 E(BOND)=2206.629 E(ANGL)=1987.783 | | E(DIHE)=1508.478 E(IMPR)=237.474 E(VDW )=389.866 E(ELEC)=-15292.624 | | E(HARM)=0.000 E(CDIH)=16.181 E(NCS )=0.000 E(NOE )=30.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.936 E(kin)=47.842 temperature=3.356 | | Etotal =63.468 grad(E)=0.179 E(BOND)=30.101 E(ANGL)=28.569 | | E(DIHE)=13.575 E(IMPR)=5.363 E(VDW )=40.760 E(ELEC)=56.461 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=2.872 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1204.542 E(kin)=7138.393 temperature=500.795 | | Etotal =-8342.936 grad(E)=35.677 E(BOND)=2295.770 E(ANGL)=2008.025 | | E(DIHE)=1561.764 E(IMPR)=232.516 E(VDW )=441.294 E(ELEC)=-14928.331 | | E(HARM)=0.000 E(CDIH)=16.634 E(NCS )=0.000 E(NOE )=29.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=495.114 E(kin)=58.777 temperature=4.123 | | Etotal =494.885 grad(E)=0.794 E(BOND)=85.955 E(ANGL)=52.712 | | E(DIHE)=74.765 E(IMPR)=15.903 E(VDW )=75.982 E(ELEC)=360.150 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=6.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1795.659 E(kin)=7196.837 temperature=504.895 | | Etotal =-8992.496 grad(E)=34.496 E(BOND)=2160.268 E(ANGL)=2011.702 | | E(DIHE)=1493.680 E(IMPR)=237.888 E(VDW )=319.471 E(ELEC)=-15280.071 | | E(HARM)=0.000 E(CDIH)=20.895 E(NCS )=0.000 E(NOE )=43.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1810.812 E(kin)=7129.282 temperature=500.156 | | Etotal =-8940.094 grad(E)=34.822 E(BOND)=2202.063 E(ANGL)=2027.348 | | E(DIHE)=1530.235 E(IMPR)=248.373 E(VDW )=245.146 E(ELEC)=-15242.490 | | E(HARM)=0.000 E(CDIH)=14.076 E(NCS )=0.000 E(NOE )=35.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.548 E(kin)=41.689 temperature=2.925 | | Etotal =41.306 grad(E)=0.226 E(BOND)=33.998 E(ANGL)=25.995 | | E(DIHE)=17.053 E(IMPR)=4.669 E(VDW )=32.360 E(ELEC)=34.622 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=9.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1240.205 E(kin)=7137.857 temperature=500.757 | | Etotal =-8378.063 grad(E)=35.626 E(BOND)=2290.258 E(ANGL)=2009.162 | | E(DIHE)=1559.910 E(IMPR)=233.449 E(VDW )=429.756 E(ELEC)=-14946.811 | | E(HARM)=0.000 E(CDIH)=16.483 E(NCS )=0.000 E(NOE )=29.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=501.085 E(kin)=57.951 temperature=4.066 | | Etotal =500.347 grad(E)=0.798 E(BOND)=86.647 E(ANGL)=51.726 | | E(DIHE)=73.029 E(IMPR)=15.913 E(VDW )=87.323 E(ELEC)=357.229 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=7.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1867.570 E(kin)=7152.548 temperature=501.788 | | Etotal =-9020.118 grad(E)=34.557 E(BOND)=2210.047 E(ANGL)=1957.460 | | E(DIHE)=1510.603 E(IMPR)=239.121 E(VDW )=342.666 E(ELEC)=-15318.879 | | E(HARM)=0.000 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=25.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1865.620 E(kin)=7135.707 temperature=500.607 | | Etotal =-9001.327 grad(E)=34.813 E(BOND)=2210.354 E(ANGL)=1991.925 | | E(DIHE)=1510.147 E(IMPR)=236.108 E(VDW )=322.154 E(ELEC)=-15318.839 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=33.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.583 E(kin)=48.075 temperature=3.373 | | Etotal =48.871 grad(E)=0.315 E(BOND)=39.533 E(ANGL)=30.885 | | E(DIHE)=9.927 E(IMPR)=6.263 E(VDW )=13.724 E(ELEC)=24.468 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=7.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1274.950 E(kin)=7137.738 temperature=500.749 | | Etotal =-8412.688 grad(E)=35.581 E(BOND)=2285.818 E(ANGL)=2008.204 | | E(DIHE)=1557.145 E(IMPR)=233.597 E(VDW )=423.778 E(ELEC)=-14967.479 | | E(HARM)=0.000 E(CDIH)=16.310 E(NCS )=0.000 E(NOE )=29.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=507.653 E(kin)=57.449 temperature=4.030 | | Etotal =506.906 grad(E)=0.801 E(BOND)=86.675 E(ANGL)=50.946 | | E(DIHE)=71.919 E(IMPR)=15.547 E(VDW )=88.429 E(ELEC)=357.517 | | E(HARM)=0.000 E(CDIH)=4.561 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 | ------------------------------------------------------------------------------- NBONDS: found 567328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1829.039 E(kin)=7094.524 temperature=497.717 | | Etotal =-8923.562 grad(E)=34.957 E(BOND)=2238.751 E(ANGL)=1984.760 | | E(DIHE)=1485.196 E(IMPR)=238.799 E(VDW )=369.053 E(ELEC)=-15290.747 | | E(HARM)=0.000 E(CDIH)=18.009 E(NCS )=0.000 E(NOE )=32.616 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1812.278 E(kin)=7121.713 temperature=499.625 | | Etotal =-8933.991 grad(E)=34.808 E(BOND)=2213.592 E(ANGL)=2013.800 | | E(DIHE)=1504.145 E(IMPR)=232.918 E(VDW )=293.889 E(ELEC)=-15234.728 | | E(HARM)=0.000 E(CDIH)=16.662 E(NCS )=0.000 E(NOE )=25.730 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.608 E(kin)=48.281 temperature=3.387 | | Etotal =47.665 grad(E)=0.157 E(BOND)=33.269 E(ANGL)=23.368 | | E(DIHE)=10.417 E(IMPR)=6.609 E(VDW )=53.203 E(ELEC)=44.167 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=4.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1303.231 E(kin)=7136.895 temperature=500.690 | | Etotal =-8440.125 grad(E)=35.540 E(BOND)=2282.017 E(ANGL)=2008.499 | | E(DIHE)=1554.356 E(IMPR)=233.561 E(VDW )=416.942 E(ELEC)=-14981.545 | | E(HARM)=0.000 E(CDIH)=16.329 E(NCS )=0.000 E(NOE )=29.716 | | 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 950 steps ----------------------- | E(kin)+E(total)=508.517 E(kin)=57.115 temperature=4.007 | | Etotal =507.050 grad(E)=0.799 E(BOND)=86.229 E(ANGL)=49.892 | | E(DIHE)=71.034 E(IMPR)=15.209 E(VDW )=91.642 E(ELEC)=353.207 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=7.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1913.907 E(kin)=7095.950 temperature=497.817 | | Etotal =-9009.857 grad(E)=34.591 E(BOND)=2218.623 E(ANGL)=1978.695 | | E(DIHE)=1487.815 E(IMPR)=234.644 E(VDW )=198.207 E(ELEC)=-15178.827 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=36.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1836.946 E(kin)=7137.183 temperature=500.710 | | Etotal =-8974.129 grad(E)=34.739 E(BOND)=2209.728 E(ANGL)=2004.895 | | E(DIHE)=1476.128 E(IMPR)=225.441 E(VDW )=324.273 E(ELEC)=-15261.775 | | E(HARM)=0.000 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=32.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.936 E(kin)=38.176 temperature=2.678 | | Etotal =62.398 grad(E)=0.193 E(BOND)=33.026 E(ANGL)=33.725 | | E(DIHE)=6.255 E(IMPR)=9.849 E(VDW )=70.005 E(ELEC)=49.894 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1329.917 E(kin)=7136.909 temperature=500.691 | | Etotal =-8466.826 grad(E)=35.500 E(BOND)=2278.403 E(ANGL)=2008.318 | | E(DIHE)=1550.444 E(IMPR)=233.155 E(VDW )=412.309 E(ELEC)=-14995.556 | | E(HARM)=0.000 E(CDIH)=16.253 E(NCS )=0.000 E(NOE )=29.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=509.216 E(kin)=56.320 temperature=3.951 | | Etotal =507.922 grad(E)=0.800 E(BOND)=85.828 E(ANGL)=49.216 | | E(DIHE)=71.317 E(IMPR)=15.091 E(VDW )=92.905 E(ELEC)=349.817 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=7.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1914.493 E(kin)=7108.775 temperature=498.717 | | Etotal =-9023.268 grad(E)=34.698 E(BOND)=2223.821 E(ANGL)=1971.526 | | E(DIHE)=1483.815 E(IMPR)=221.863 E(VDW )=172.886 E(ELEC)=-15145.152 | | E(HARM)=0.000 E(CDIH)=15.561 E(NCS )=0.000 E(NOE )=32.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.134 E(kin)=7127.359 temperature=500.021 | | Etotal =-8965.493 grad(E)=34.772 E(BOND)=2205.021 E(ANGL)=1990.572 | | E(DIHE)=1472.858 E(IMPR)=227.104 E(VDW )=211.232 E(ELEC)=-15120.343 | | E(HARM)=0.000 E(CDIH)=17.146 E(NCS )=0.000 E(NOE )=30.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.869 E(kin)=44.319 temperature=3.109 | | Etotal =60.801 grad(E)=0.169 E(BOND)=31.179 E(ANGL)=27.442 | | E(DIHE)=6.030 E(IMPR)=5.963 E(VDW )=39.860 E(ELEC)=35.020 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1354.117 E(kin)=7136.454 temperature=500.659 | | Etotal =-8490.572 grad(E)=35.466 E(BOND)=2274.908 E(ANGL)=2007.473 | | E(DIHE)=1546.750 E(IMPR)=232.867 E(VDW )=402.734 E(ELEC)=-15001.499 | | E(HARM)=0.000 E(CDIH)=16.296 E(NCS )=0.000 E(NOE )=29.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=508.696 E(kin)=55.844 temperature=3.918 | | Etotal =507.103 grad(E)=0.796 E(BOND)=85.476 E(ANGL)=48.549 | | E(DIHE)=71.545 E(IMPR)=14.840 E(VDW )=100.646 E(ELEC)=342.505 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=6.973 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1760.438 E(kin)=7116.157 temperature=499.235 | | Etotal =-8876.595 grad(E)=35.098 E(BOND)=2237.902 E(ANGL)=1965.278 | | E(DIHE)=1496.469 E(IMPR)=234.226 E(VDW )=219.350 E(ELEC)=-15087.921 | | E(HARM)=0.000 E(CDIH)=13.512 E(NCS )=0.000 E(NOE )=44.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1846.637 E(kin)=7109.366 temperature=498.759 | | Etotal =-8956.002 grad(E)=34.736 E(BOND)=2188.763 E(ANGL)=1986.707 | | E(DIHE)=1485.333 E(IMPR)=233.164 E(VDW )=205.414 E(ELEC)=-15102.121 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=33.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.305 E(kin)=37.216 temperature=2.611 | | Etotal =72.267 grad(E)=0.257 E(BOND)=29.111 E(ANGL)=26.469 | | E(DIHE)=15.273 E(IMPR)=8.631 E(VDW )=24.027 E(ELEC)=59.419 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=6.837 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1376.505 E(kin)=7135.223 temperature=500.573 | | Etotal =-8511.728 grad(E)=35.433 E(BOND)=2270.993 E(ANGL)=2006.529 | | E(DIHE)=1543.958 E(IMPR)=232.881 E(VDW )=393.765 E(ELEC)=-15006.072 | | E(HARM)=0.000 E(CDIH)=16.175 E(NCS )=0.000 E(NOE )=30.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=507.647 E(kin)=55.422 temperature=3.888 | | Etotal =505.075 grad(E)=0.795 E(BOND)=85.642 E(ANGL)=47.963 | | E(DIHE)=71.136 E(IMPR)=14.616 E(VDW )=106.699 E(ELEC)=335.525 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=6.999 | | 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 574170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1931.650 E(kin)=7043.757 temperature=494.156 | | Etotal =-8975.407 grad(E)=34.866 E(BOND)=2205.274 E(ANGL)=2046.633 | | E(DIHE)=1475.026 E(IMPR)=250.842 E(VDW )=287.129 E(ELEC)=-15289.179 | | E(HARM)=0.000 E(CDIH)=20.331 E(NCS )=0.000 E(NOE )=28.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1878.246 E(kin)=7145.730 temperature=501.310 | | Etotal =-9023.977 grad(E)=34.727 E(BOND)=2201.873 E(ANGL)=1990.106 | | E(DIHE)=1494.446 E(IMPR)=240.613 E(VDW )=234.725 E(ELEC)=-15233.527 | | E(HARM)=0.000 E(CDIH)=16.179 E(NCS )=0.000 E(NOE )=31.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.613 E(kin)=50.647 temperature=3.553 | | Etotal =72.734 grad(E)=0.329 E(BOND)=38.036 E(ANGL)=34.593 | | E(DIHE)=8.884 E(IMPR)=5.002 E(VDW )=26.163 E(ELEC)=74.951 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=6.810 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1398.320 E(kin)=7135.680 temperature=500.605 | | Etotal =-8533.999 grad(E)=35.402 E(BOND)=2267.987 E(ANGL)=2005.815 | | E(DIHE)=1541.805 E(IMPR)=233.217 E(VDW )=386.850 E(ELEC)=-15015.962 | | E(HARM)=0.000 E(CDIH)=16.175 E(NCS )=0.000 E(NOE )=30.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=507.118 E(kin)=55.265 temperature=3.877 | | Etotal =505.126 grad(E)=0.793 E(BOND)=85.307 E(ANGL)=47.578 | | E(DIHE)=70.326 E(IMPR)=14.419 E(VDW )=109.414 E(ELEC)=331.780 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=6.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1996.504 E(kin)=7131.058 temperature=500.280 | | Etotal =-9127.561 grad(E)=34.756 E(BOND)=2191.740 E(ANGL)=1966.998 | | E(DIHE)=1466.353 E(IMPR)=213.328 E(VDW )=147.695 E(ELEC)=-15170.834 | | E(HARM)=0.000 E(CDIH)=22.175 E(NCS )=0.000 E(NOE )=34.984 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1917.996 E(kin)=7137.406 temperature=500.726 | | Etotal =-9055.402 grad(E)=34.774 E(BOND)=2192.608 E(ANGL)=2000.200 | | E(DIHE)=1485.627 E(IMPR)=229.539 E(VDW )=278.558 E(ELEC)=-15292.656 | | E(HARM)=0.000 E(CDIH)=19.702 E(NCS )=0.000 E(NOE )=31.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.135 E(kin)=56.167 temperature=3.940 | | Etotal =89.114 grad(E)=0.309 E(BOND)=32.925 E(ANGL)=39.619 | | E(DIHE)=10.617 E(IMPR)=10.241 E(VDW )=56.902 E(ELEC)=49.186 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=6.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1419.973 E(kin)=7135.752 temperature=500.610 | | Etotal =-8555.724 grad(E)=35.376 E(BOND)=2264.847 E(ANGL)=2005.581 | | E(DIHE)=1539.465 E(IMPR)=233.063 E(VDW )=382.338 E(ELEC)=-15027.491 | | E(HARM)=0.000 E(CDIH)=16.322 E(NCS )=0.000 E(NOE )=30.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=507.376 E(kin)=55.304 temperature=3.880 | | Etotal =505.675 grad(E)=0.789 E(BOND)=85.124 E(ANGL)=47.287 | | E(DIHE)=69.788 E(IMPR)=14.288 E(VDW )=109.890 E(ELEC)=329.620 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=6.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1950.158 E(kin)=7181.572 temperature=503.824 | | Etotal =-9131.730 grad(E)=34.405 E(BOND)=2153.448 E(ANGL)=2019.246 | | E(DIHE)=1491.645 E(IMPR)=226.355 E(VDW )=255.366 E(ELEC)=-15325.977 | | E(HARM)=0.000 E(CDIH)=14.611 E(NCS )=0.000 E(NOE )=33.577 | | 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)=-1947.854 E(kin)=7121.726 temperature=499.626 | | Etotal =-9069.579 grad(E)=34.779 E(BOND)=2192.796 E(ANGL)=2016.702 | | E(DIHE)=1473.440 E(IMPR)=225.679 E(VDW )=255.198 E(ELEC)=-15283.944 | | E(HARM)=0.000 E(CDIH)=19.154 E(NCS )=0.000 E(NOE )=31.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.152 E(kin)=46.377 temperature=3.254 | | Etotal =58.254 grad(E)=0.263 E(BOND)=46.708 E(ANGL)=35.954 | | E(DIHE)=8.707 E(IMPR)=8.670 E(VDW )=73.389 E(ELEC)=87.555 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=3.872 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1441.088 E(kin)=7135.191 temperature=500.570 | | Etotal =-8576.279 grad(E)=35.352 E(BOND)=2261.964 E(ANGL)=2006.026 | | E(DIHE)=1536.824 E(IMPR)=232.768 E(VDW )=377.252 E(ELEC)=-15037.749 | | E(HARM)=0.000 E(CDIH)=16.435 E(NCS )=0.000 E(NOE )=30.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=507.850 E(kin)=55.043 temperature=3.862 | | Etotal =505.722 grad(E)=0.784 E(BOND)=85.105 E(ANGL)=46.936 | | E(DIHE)=69.613 E(IMPR)=14.180 E(VDW )=111.485 E(ELEC)=327.316 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=6.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1968.205 E(kin)=7121.837 temperature=499.634 | | Etotal =-9090.042 grad(E)=34.482 E(BOND)=2155.858 E(ANGL)=2037.125 | | E(DIHE)=1473.187 E(IMPR)=233.101 E(VDW )=270.873 E(ELEC)=-15315.161 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=37.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1977.143 E(kin)=7127.667 temperature=500.043 | | Etotal =-9104.810 grad(E)=34.743 E(BOND)=2193.375 E(ANGL)=2018.999 | | E(DIHE)=1479.056 E(IMPR)=225.453 E(VDW )=287.933 E(ELEC)=-15367.057 | | E(HARM)=0.000 E(CDIH)=20.367 E(NCS )=0.000 E(NOE )=37.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.145 E(kin)=29.094 temperature=2.041 | | Etotal =29.815 grad(E)=0.220 E(BOND)=36.316 E(ANGL)=29.635 | | E(DIHE)=8.808 E(IMPR)=6.016 E(VDW )=28.656 E(ELEC)=38.490 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=3.127 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1461.705 E(kin)=7134.901 temperature=500.550 | | Etotal =-8596.607 grad(E)=35.328 E(BOND)=2259.326 E(ANGL)=2006.525 | | E(DIHE)=1534.602 E(IMPR)=232.487 E(VDW )=373.817 E(ELEC)=-15050.414 | | E(HARM)=0.000 E(CDIH)=16.586 E(NCS )=0.000 E(NOE )=30.465 | | 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 1300 steps ----------------------- | E(kin)+E(total)=508.551 E(kin)=54.294 temperature=3.809 | | Etotal =506.244 grad(E)=0.779 E(BOND)=84.788 E(ANGL)=46.457 | | E(DIHE)=69.181 E(IMPR)=14.026 E(VDW )=110.804 E(ELEC)=327.234 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=6.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1851.899 E(kin)=7162.131 temperature=502.460 | | Etotal =-9014.030 grad(E)=34.696 E(BOND)=2169.929 E(ANGL)=1962.430 | | E(DIHE)=1487.514 E(IMPR)=243.325 E(VDW )=191.745 E(ELEC)=-15103.301 | | E(HARM)=0.000 E(CDIH)=12.304 E(NCS )=0.000 E(NOE )=22.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1882.252 E(kin)=7114.462 temperature=499.116 | | Etotal =-8996.714 grad(E)=34.837 E(BOND)=2196.975 E(ANGL)=2008.147 | | E(DIHE)=1486.221 E(IMPR)=239.516 E(VDW )=247.827 E(ELEC)=-15220.172 | | E(HARM)=0.000 E(CDIH)=21.249 E(NCS )=0.000 E(NOE )=23.523 | | 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)=34.391 E(kin)=40.735 temperature=2.858 | | Etotal =42.558 grad(E)=0.188 E(BOND)=28.848 E(ANGL)=35.125 | | E(DIHE)=8.811 E(IMPR)=5.763 E(VDW )=38.327 E(ELEC)=78.447 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=6.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1477.281 E(kin)=7134.144 temperature=500.497 | | Etotal =-8611.426 grad(E)=35.310 E(BOND)=2257.017 E(ANGL)=2006.585 | | E(DIHE)=1532.810 E(IMPR)=232.747 E(VDW )=369.150 E(ELEC)=-15056.702 | | E(HARM)=0.000 E(CDIH)=16.759 E(NCS )=0.000 E(NOE )=30.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=505.368 E(kin)=53.991 temperature=3.788 | | Etotal =502.561 grad(E)=0.771 E(BOND)=84.215 E(ANGL)=46.089 | | E(DIHE)=68.521 E(IMPR)=13.872 E(VDW )=111.550 E(ELEC)=323.067 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=7.019 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1882.638 E(kin)=7094.695 temperature=497.729 | | Etotal =-8977.333 grad(E)=34.474 E(BOND)=2150.997 E(ANGL)=2020.825 | | E(DIHE)=1483.573 E(IMPR)=241.624 E(VDW )=192.577 E(ELEC)=-15118.135 | | E(HARM)=0.000 E(CDIH)=20.101 E(NCS )=0.000 E(NOE )=31.106 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.290 E(kin)=7128.722 temperature=500.117 | | Etotal =-8999.012 grad(E)=34.810 E(BOND)=2195.252 E(ANGL)=1986.565 | | E(DIHE)=1484.640 E(IMPR)=242.419 E(VDW )=211.720 E(ELEC)=-15161.803 | | E(HARM)=0.000 E(CDIH)=15.342 E(NCS )=0.000 E(NOE )=26.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.134 E(kin)=49.806 temperature=3.494 | | Etotal =57.777 grad(E)=0.228 E(BOND)=34.599 E(ANGL)=34.066 | | E(DIHE)=4.326 E(IMPR)=10.432 E(VDW )=26.572 E(ELEC)=31.351 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=3.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1491.317 E(kin)=7133.951 temperature=500.483 | | Etotal =-8625.268 grad(E)=35.292 E(BOND)=2254.811 E(ANGL)=2005.870 | | E(DIHE)=1531.089 E(IMPR)=233.093 E(VDW )=363.528 E(ELEC)=-15060.455 | | E(HARM)=0.000 E(CDIH)=16.708 E(NCS )=0.000 E(NOE )=30.088 | | 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 1400 steps ----------------------- | E(kin)+E(total)=501.644 E(kin)=53.857 temperature=3.778 | | Etotal =498.838 grad(E)=0.764 E(BOND)=83.744 E(ANGL)=45.864 | | E(DIHE)=67.882 E(IMPR)=13.880 E(VDW )=113.480 E(ELEC)=317.899 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=6.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1827.864 E(kin)=7138.204 temperature=500.782 | | Etotal =-8966.068 grad(E)=35.120 E(BOND)=2258.551 E(ANGL)=1985.528 | | E(DIHE)=1485.880 E(IMPR)=217.489 E(VDW )=181.855 E(ELEC)=-15131.420 | | E(HARM)=0.000 E(CDIH)=12.531 E(NCS )=0.000 E(NOE )=23.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1854.308 E(kin)=7123.359 temperature=499.740 | | Etotal =-8977.667 grad(E)=34.796 E(BOND)=2199.779 E(ANGL)=2008.856 | | E(DIHE)=1487.043 E(IMPR)=222.882 E(VDW )=206.684 E(ELEC)=-15146.029 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=26.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.832 E(kin)=39.722 temperature=2.787 | | Etotal =46.065 grad(E)=0.296 E(BOND)=35.841 E(ANGL)=34.993 | | E(DIHE)=3.359 E(IMPR)=8.410 E(VDW )=15.531 E(ELEC)=28.907 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=4.760 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1503.834 E(kin)=7133.585 temperature=500.458 | | Etotal =-8637.420 grad(E)=35.275 E(BOND)=2252.914 E(ANGL)=2005.973 | | E(DIHE)=1529.571 E(IMPR)=232.740 E(VDW )=358.120 E(ELEC)=-15063.406 | | E(HARM)=0.000 E(CDIH)=16.702 E(NCS )=0.000 E(NOE )=29.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=497.372 E(kin)=53.466 temperature=3.751 | | Etotal =494.436 grad(E)=0.758 E(BOND)=83.165 E(ANGL)=45.536 | | E(DIHE)=67.187 E(IMPR)=13.854 E(VDW )=115.156 E(ELEC)=312.806 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=6.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1803.238 E(kin)=7142.839 temperature=501.107 | | Etotal =-8946.077 grad(E)=34.436 E(BOND)=2178.798 E(ANGL)=1933.708 | | E(DIHE)=1512.801 E(IMPR)=231.063 E(VDW )=194.462 E(ELEC)=-15045.246 | | E(HARM)=0.000 E(CDIH)=25.374 E(NCS )=0.000 E(NOE )=22.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1807.491 E(kin)=7121.882 temperature=499.637 | | Etotal =-8929.373 grad(E)=34.883 E(BOND)=2205.579 E(ANGL)=2007.311 | | E(DIHE)=1485.258 E(IMPR)=232.930 E(VDW )=247.910 E(ELEC)=-15155.598 | | E(HARM)=0.000 E(CDIH)=18.303 E(NCS )=0.000 E(NOE )=28.935 | | 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)=27.240 E(kin)=34.655 temperature=2.431 | | Etotal =40.591 grad(E)=0.195 E(BOND)=34.546 E(ANGL)=38.431 | | E(DIHE)=13.509 E(IMPR)=9.173 E(VDW )=37.507 E(ELEC)=56.941 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=3.179 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1513.956 E(kin)=7133.195 temperature=500.430 | | Etotal =-8647.151 grad(E)=35.262 E(BOND)=2251.336 E(ANGL)=2006.018 | | E(DIHE)=1528.094 E(IMPR)=232.747 E(VDW )=354.446 E(ELEC)=-15066.479 | | E(HARM)=0.000 E(CDIH)=16.755 E(NCS )=0.000 E(NOE )=29.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=492.066 E(kin)=52.989 temperature=3.717 | | Etotal =488.998 grad(E)=0.749 E(BOND)=82.449 E(ANGL)=45.318 | | E(DIHE)=66.580 E(IMPR)=13.724 E(VDW )=115.140 E(ELEC)=308.169 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1848.838 E(kin)=7141.458 temperature=501.010 | | Etotal =-8990.296 grad(E)=34.764 E(BOND)=2227.291 E(ANGL)=1911.082 | | E(DIHE)=1488.709 E(IMPR)=236.073 E(VDW )=166.801 E(ELEC)=-15069.730 | | E(HARM)=0.000 E(CDIH)=20.530 E(NCS )=0.000 E(NOE )=28.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1831.766 E(kin)=7132.901 temperature=500.410 | | Etotal =-8964.667 grad(E)=34.912 E(BOND)=2204.716 E(ANGL)=1989.731 | | E(DIHE)=1488.339 E(IMPR)=225.182 E(VDW )=184.058 E(ELEC)=-15096.267 | | E(HARM)=0.000 E(CDIH)=17.671 E(NCS )=0.000 E(NOE )=21.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.433 E(kin)=42.641 temperature=2.991 | | Etotal =57.002 grad(E)=0.255 E(BOND)=38.968 E(ANGL)=41.336 | | E(DIHE)=7.343 E(IMPR)=9.555 E(VDW )=13.018 E(ELEC)=43.607 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=3.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1524.208 E(kin)=7133.186 temperature=500.430 | | Etotal =-8657.394 grad(E)=35.251 E(BOND)=2249.832 E(ANGL)=2005.492 | | E(DIHE)=1526.811 E(IMPR)=232.503 E(VDW )=348.949 E(ELEC)=-15067.440 | | E(HARM)=0.000 E(CDIH)=16.785 E(NCS )=0.000 E(NOE )=29.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=487.373 E(kin)=52.687 temperature=3.696 | | Etotal =484.415 grad(E)=0.741 E(BOND)=81.825 E(ANGL)=45.286 | | E(DIHE)=65.886 E(IMPR)=13.675 E(VDW )=117.223 E(ELEC)=303.305 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=6.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1912.173 E(kin)=7121.938 temperature=499.641 | | Etotal =-9034.111 grad(E)=35.148 E(BOND)=2213.151 E(ANGL)=1979.058 | | E(DIHE)=1488.006 E(IMPR)=219.887 E(VDW )=207.214 E(ELEC)=-15190.432 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=29.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.457 E(kin)=7136.185 temperature=500.640 | | Etotal =-8964.643 grad(E)=34.982 E(BOND)=2207.934 E(ANGL)=1951.310 | | E(DIHE)=1485.681 E(IMPR)=231.587 E(VDW )=238.366 E(ELEC)=-15122.824 | | E(HARM)=0.000 E(CDIH)=17.609 E(NCS )=0.000 E(NOE )=25.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.318 E(kin)=52.428 temperature=3.678 | | Etotal =70.224 grad(E)=0.416 E(BOND)=33.504 E(ANGL)=47.134 | | E(DIHE)=9.049 E(IMPR)=6.764 E(VDW )=35.505 E(ELEC)=45.131 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=4.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1533.716 E(kin)=7133.280 temperature=500.436 | | Etotal =-8666.995 grad(E)=35.242 E(BOND)=2248.523 E(ANGL)=2003.799 | | E(DIHE)=1525.526 E(IMPR)=232.474 E(VDW )=345.494 E(ELEC)=-15069.171 | | E(HARM)=0.000 E(CDIH)=16.810 E(NCS )=0.000 E(NOE )=29.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=482.657 E(kin)=52.681 temperature=3.696 | | Etotal =479.934 grad(E)=0.735 E(BOND)=81.082 E(ANGL)=46.315 | | E(DIHE)=65.262 E(IMPR)=13.513 E(VDW )=117.139 E(ELEC)=298.790 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=6.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1767.368 E(kin)=7079.819 temperature=496.686 | | Etotal =-8847.188 grad(E)=35.538 E(BOND)=2236.955 E(ANGL)=2016.135 | | E(DIHE)=1457.272 E(IMPR)=217.231 E(VDW )=254.475 E(ELEC)=-15075.552 | | E(HARM)=0.000 E(CDIH)=12.700 E(NCS )=0.000 E(NOE )=33.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1832.898 E(kin)=7108.889 temperature=498.725 | | Etotal =-8941.787 grad(E)=35.032 E(BOND)=2205.508 E(ANGL)=1987.238 | | E(DIHE)=1465.744 E(IMPR)=220.428 E(VDW )=276.139 E(ELEC)=-15139.162 | | E(HARM)=0.000 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=27.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.874 E(kin)=40.131 temperature=2.815 | | Etotal =68.087 grad(E)=0.328 E(BOND)=30.603 E(ANGL)=44.310 | | E(DIHE)=8.167 E(IMPR)=4.423 E(VDW )=44.367 E(ELEC)=49.608 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=2.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1542.782 E(kin)=7132.540 temperature=500.384 | | Etotal =-8675.322 grad(E)=35.236 E(BOND)=2247.219 E(ANGL)=2003.297 | | E(DIHE)=1523.714 E(IMPR)=232.109 E(VDW )=343.392 E(ELEC)=-15071.292 | | E(HARM)=0.000 E(CDIH)=16.737 E(NCS )=0.000 E(NOE )=29.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=478.156 E(kin)=52.512 temperature=3.684 | | Etotal =475.096 grad(E)=0.727 E(BOND)=80.361 E(ANGL)=46.342 | | E(DIHE)=65.093 E(IMPR)=13.488 E(VDW )=116.218 E(ELEC)=294.599 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=6.778 | | 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 571636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1903.336 E(kin)=7081.814 temperature=496.826 | | Etotal =-8985.149 grad(E)=35.348 E(BOND)=2214.481 E(ANGL)=1996.658 | | E(DIHE)=1475.789 E(IMPR)=207.230 E(VDW )=247.488 E(ELEC)=-15176.133 | | E(HARM)=0.000 E(CDIH)=15.401 E(NCS )=0.000 E(NOE )=33.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1834.654 E(kin)=7144.663 temperature=501.235 | | Etotal =-8979.316 grad(E)=34.940 E(BOND)=2202.660 E(ANGL)=1980.926 | | E(DIHE)=1467.244 E(IMPR)=216.163 E(VDW )=228.441 E(ELEC)=-15124.944 | | E(HARM)=0.000 E(CDIH)=16.641 E(NCS )=0.000 E(NOE )=33.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.432 E(kin)=38.988 temperature=2.735 | | Etotal =62.515 grad(E)=0.371 E(BOND)=25.234 E(ANGL)=40.611 | | E(DIHE)=5.700 E(IMPR)=7.009 E(VDW )=24.090 E(ELEC)=38.439 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=3.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1551.366 E(kin)=7132.897 temperature=500.409 | | Etotal =-8684.263 grad(E)=35.227 E(BOND)=2245.909 E(ANGL)=2002.639 | | E(DIHE)=1522.053 E(IMPR)=231.640 E(VDW )=340.011 E(ELEC)=-15072.870 | | E(HARM)=0.000 E(CDIH)=16.734 E(NCS )=0.000 E(NOE )=29.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=473.719 E(kin)=52.204 temperature=3.662 | | Etotal =470.989 grad(E)=0.720 E(BOND)=79.645 E(ANGL)=46.338 | | E(DIHE)=64.842 E(IMPR)=13.612 E(VDW )=116.205 E(ELEC)=290.451 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=6.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1899.997 E(kin)=7142.622 temperature=501.092 | | Etotal =-9042.619 grad(E)=34.592 E(BOND)=2200.788 E(ANGL)=1965.814 | | E(DIHE)=1460.970 E(IMPR)=220.309 E(VDW )=237.104 E(ELEC)=-15168.346 | | E(HARM)=0.000 E(CDIH)=17.871 E(NCS )=0.000 E(NOE )=22.871 | | 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)=-1915.105 E(kin)=7126.123 temperature=499.934 | | Etotal =-9041.228 grad(E)=34.817 E(BOND)=2193.322 E(ANGL)=1957.314 | | E(DIHE)=1474.185 E(IMPR)=209.917 E(VDW )=226.961 E(ELEC)=-15148.126 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=28.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.760 E(kin)=44.575 temperature=3.127 | | Etotal =50.898 grad(E)=0.306 E(BOND)=26.996 E(ANGL)=35.705 | | E(DIHE)=13.834 E(IMPR)=7.074 E(VDW )=17.246 E(ELEC)=27.778 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=4.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1561.759 E(kin)=7132.703 temperature=500.396 | | Etotal =-8694.462 grad(E)=35.216 E(BOND)=2244.406 E(ANGL)=2001.344 | | E(DIHE)=1520.686 E(IMPR)=231.019 E(VDW )=336.781 E(ELEC)=-15075.020 | | E(HARM)=0.000 E(CDIH)=16.743 E(NCS )=0.000 E(NOE )=29.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=470.844 E(kin)=52.014 temperature=3.649 | | Etotal =468.085 grad(E)=0.715 E(BOND)=79.118 E(ANGL)=46.683 | | E(DIHE)=64.447 E(IMPR)=13.947 E(VDW )=116.108 E(ELEC)=286.584 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1952.410 E(kin)=7110.152 temperature=498.814 | | Etotal =-9062.562 grad(E)=34.398 E(BOND)=2155.359 E(ANGL)=1974.436 | | E(DIHE)=1459.320 E(IMPR)=206.304 E(VDW )=257.882 E(ELEC)=-15151.832 | | E(HARM)=0.000 E(CDIH)=13.986 E(NCS )=0.000 E(NOE )=21.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1965.589 E(kin)=7131.753 temperature=500.329 | | Etotal =-9097.341 grad(E)=34.745 E(BOND)=2188.384 E(ANGL)=1955.686 | | E(DIHE)=1455.429 E(IMPR)=212.858 E(VDW )=236.619 E(ELEC)=-15192.781 | | E(HARM)=0.000 E(CDIH)=15.696 E(NCS )=0.000 E(NOE )=30.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.427 E(kin)=42.450 temperature=2.978 | | Etotal =47.331 grad(E)=0.370 E(BOND)=34.018 E(ANGL)=31.894 | | E(DIHE)=3.968 E(IMPR)=6.796 E(VDW )=24.229 E(ELEC)=23.481 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=6.693 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1572.976 E(kin)=7132.677 temperature=500.394 | | Etotal =-8705.654 grad(E)=35.203 E(BOND)=2242.850 E(ANGL)=2000.076 | | E(DIHE)=1518.873 E(IMPR)=230.515 E(VDW )=333.999 E(ELEC)=-15078.291 | | E(HARM)=0.000 E(CDIH)=16.714 E(NCS )=0.000 E(NOE )=29.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=469.003 E(kin)=51.773 temperature=3.632 | | Etotal =466.329 grad(E)=0.712 E(BOND)=78.757 E(ANGL)=46.940 | | E(DIHE)=64.447 E(IMPR)=14.117 E(VDW )=115.732 E(ELEC)=283.265 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=6.706 | | 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 571890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1863.805 E(kin)=7098.639 temperature=498.006 | | Etotal =-8962.445 grad(E)=35.263 E(BOND)=2228.755 E(ANGL)=1950.898 | | E(DIHE)=1457.644 E(IMPR)=249.646 E(VDW )=247.456 E(ELEC)=-15138.089 | | E(HARM)=0.000 E(CDIH)=13.473 E(NCS )=0.000 E(NOE )=27.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.306 E(kin)=7118.840 temperature=499.423 | | Etotal =-8959.146 grad(E)=34.864 E(BOND)=2205.543 E(ANGL)=1975.202 | | E(DIHE)=1459.790 E(IMPR)=226.365 E(VDW )=243.750 E(ELEC)=-15113.349 | | E(HARM)=0.000 E(CDIH)=15.376 E(NCS )=0.000 E(NOE )=28.177 | | 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)=44.723 E(kin)=52.358 temperature=3.673 | | Etotal =58.023 grad(E)=0.370 E(BOND)=37.983 E(ANGL)=35.615 | | E(DIHE)=8.336 E(IMPR)=13.163 E(VDW )=19.930 E(ELEC)=36.670 | | E(HARM)=0.000 E(CDIH)=3.282 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1580.202 E(kin)=7132.303 temperature=500.368 | | Etotal =-8712.505 grad(E)=35.193 E(BOND)=2241.842 E(ANGL)=1999.404 | | E(DIHE)=1517.276 E(IMPR)=230.403 E(VDW )=331.560 E(ELEC)=-15079.239 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=29.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=464.707 E(kin)=51.837 temperature=3.637 | | Etotal =461.916 grad(E)=0.707 E(BOND)=78.171 E(ANGL)=46.844 | | E(DIHE)=64.303 E(IMPR)=14.109 E(VDW )=115.138 E(ELEC)=279.534 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1741.849 E(kin)=7110.629 temperature=498.847 | | Etotal =-8852.479 grad(E)=35.468 E(BOND)=2181.323 E(ANGL)=1971.725 | | E(DIHE)=1460.801 E(IMPR)=223.647 E(VDW )=201.383 E(ELEC)=-14933.062 | | E(HARM)=0.000 E(CDIH)=13.451 E(NCS )=0.000 E(NOE )=28.253 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1799.153 E(kin)=7112.359 temperature=498.969 | | Etotal =-8911.512 grad(E)=34.932 E(BOND)=2206.900 E(ANGL)=1982.647 | | E(DIHE)=1452.578 E(IMPR)=232.266 E(VDW )=248.146 E(ELEC)=-15077.038 | | E(HARM)=0.000 E(CDIH)=14.424 E(NCS )=0.000 E(NOE )=28.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.920 E(kin)=28.121 temperature=1.973 | | Etotal =45.710 grad(E)=0.263 E(BOND)=32.781 E(ANGL)=27.257 | | E(DIHE)=9.401 E(IMPR)=10.508 E(VDW )=21.424 E(ELEC)=57.353 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=2.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1585.963 E(kin)=7131.778 temperature=500.331 | | Etotal =-8717.742 grad(E)=35.187 E(BOND)=2240.922 E(ANGL)=1998.963 | | E(DIHE)=1515.574 E(IMPR)=230.452 E(VDW )=329.365 E(ELEC)=-15079.181 | | E(HARM)=0.000 E(CDIH)=16.619 E(NCS )=0.000 E(NOE )=29.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=459.935 E(kin)=51.453 temperature=3.610 | | Etotal =456.969 grad(E)=0.700 E(BOND)=77.520 E(ANGL)=46.512 | | E(DIHE)=64.309 E(IMPR)=14.029 E(VDW )=114.448 E(ELEC)=275.988 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1770.766 E(kin)=7165.717 temperature=502.712 | | Etotal =-8936.483 grad(E)=35.115 E(BOND)=2188.821 E(ANGL)=1991.436 | | E(DIHE)=1463.723 E(IMPR)=205.250 E(VDW )=179.726 E(ELEC)=-15003.833 | | E(HARM)=0.000 E(CDIH)=14.085 E(NCS )=0.000 E(NOE )=24.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1743.504 E(kin)=7131.160 temperature=500.288 | | Etotal =-8874.665 grad(E)=35.136 E(BOND)=2218.041 E(ANGL)=1992.403 | | E(DIHE)=1455.742 E(IMPR)=227.530 E(VDW )=137.798 E(ELEC)=-14954.594 | | E(HARM)=0.000 E(CDIH)=15.641 E(NCS )=0.000 E(NOE )=32.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.822 E(kin)=40.374 temperature=2.832 | | Etotal =49.540 grad(E)=0.245 E(BOND)=40.136 E(ANGL)=19.129 | | E(DIHE)=3.647 E(IMPR)=8.113 E(VDW )=32.896 E(ELEC)=29.806 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=6.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1590.003 E(kin)=7131.762 temperature=500.330 | | Etotal =-8721.765 grad(E)=35.185 E(BOND)=2240.335 E(ANGL)=1998.795 | | E(DIHE)=1514.039 E(IMPR)=230.377 E(VDW )=324.453 E(ELEC)=-15075.986 | | E(HARM)=0.000 E(CDIH)=16.594 E(NCS )=0.000 E(NOE )=29.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=454.707 E(kin)=51.199 temperature=3.592 | | Etotal =451.824 grad(E)=0.692 E(BOND)=76.875 E(ANGL)=46.025 | | E(DIHE)=64.182 E(IMPR)=13.916 E(VDW )=117.077 E(ELEC)=273.179 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=6.587 | | 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 570258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1691.351 E(kin)=7171.132 temperature=503.092 | | Etotal =-8862.483 grad(E)=35.043 E(BOND)=2202.416 E(ANGL)=1958.943 | | E(DIHE)=1461.411 E(IMPR)=219.565 E(VDW )=216.228 E(ELEC)=-14958.459 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=26.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1744.921 E(kin)=7117.656 temperature=499.340 | | Etotal =-8862.578 grad(E)=35.161 E(BOND)=2222.823 E(ANGL)=1982.199 | | E(DIHE)=1469.959 E(IMPR)=211.291 E(VDW )=185.259 E(ELEC)=-14972.962 | | E(HARM)=0.000 E(CDIH)=14.521 E(NCS )=0.000 E(NOE )=24.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.778 E(kin)=37.638 temperature=2.640 | | Etotal =56.800 grad(E)=0.304 E(BOND)=38.974 E(ANGL)=36.460 | | E(DIHE)=17.205 E(IMPR)=8.146 E(VDW )=20.181 E(ELEC)=41.039 | | E(HARM)=0.000 E(CDIH)=3.193 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 2000 steps ----------------------------- | E(kin)+E(total)=-1593.876 E(kin)=7131.410 temperature=500.305 | | Etotal =-8725.286 grad(E)=35.185 E(BOND)=2239.898 E(ANGL)=1998.380 | | E(DIHE)=1512.937 E(IMPR)=229.900 E(VDW )=320.973 E(ELEC)=-15073.411 | | E(HARM)=0.000 E(CDIH)=16.542 E(NCS )=0.000 E(NOE )=29.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=449.689 E(kin)=50.951 temperature=3.574 | | Etotal =446.772 grad(E)=0.685 E(BOND)=76.206 E(ANGL)=45.884 | | E(DIHE)=63.806 E(IMPR)=14.119 E(VDW )=117.672 E(ELEC)=270.300 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=6.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4782 SELRPN: 0 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : 0.00230 -0.03553 -0.00820 ang. mom. [amu A/ps] : 2643.33010 114438.39842 -71922.60846 kin. ener. [Kcal/mol] : 0.38153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 12502 exclusions, 4287 interactions(1-4) and 8215 GB exclusions NBONDS: found 570186 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)=-596.331 E(kin)=7194.757 temperature=504.749 | | Etotal =-7791.088 grad(E)=34.456 E(BOND)=2157.072 E(ANGL)=2013.581 | | E(DIHE)=2435.686 E(IMPR)=307.391 E(VDW )=216.228 E(ELEC)=-14958.459 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=26.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-760.288 E(kin)=7137.654 temperature=500.743 | | Etotal =-7897.942 grad(E)=35.233 E(BOND)=2292.392 E(ANGL)=2042.902 | | E(DIHE)=2301.729 E(IMPR)=256.401 E(VDW )=208.734 E(ELEC)=-15038.073 | | E(HARM)=0.000 E(CDIH)=19.638 E(NCS )=0.000 E(NOE )=18.335 | | 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)=-624.190 E(kin)=7148.084 temperature=501.475 | | Etotal =-7772.274 grad(E)=35.418 E(BOND)=2265.082 E(ANGL)=2033.040 | | E(DIHE)=2348.336 E(IMPR)=265.804 E(VDW )=176.938 E(ELEC)=-14907.112 | | E(HARM)=0.000 E(CDIH)=18.575 E(NCS )=0.000 E(NOE )=27.062 | | 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)=76.206 E(kin)=61.210 temperature=4.294 | | Etotal =107.638 grad(E)=0.528 E(BOND)=40.027 E(ANGL)=47.028 | | E(DIHE)=41.287 E(IMPR)=14.910 E(VDW )=21.397 E(ELEC)=56.293 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=6.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-835.937 E(kin)=7091.662 temperature=497.517 | | Etotal =-7927.599 grad(E)=35.146 E(BOND)=2217.463 E(ANGL)=2057.381 | | E(DIHE)=2318.313 E(IMPR)=262.148 E(VDW )=263.043 E(ELEC)=-15094.357 | | E(HARM)=0.000 E(CDIH)=15.514 E(NCS )=0.000 E(NOE )=32.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-812.470 E(kin)=7134.822 temperature=500.544 | | Etotal =-7947.292 grad(E)=35.217 E(BOND)=2247.489 E(ANGL)=2009.254 | | E(DIHE)=2303.351 E(IMPR)=268.732 E(VDW )=267.924 E(ELEC)=-15095.772 | | E(HARM)=0.000 E(CDIH)=17.492 E(NCS )=0.000 E(NOE )=34.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.515 E(kin)=55.920 temperature=3.923 | | Etotal =62.711 grad(E)=0.486 E(BOND)=36.386 E(ANGL)=47.620 | | E(DIHE)=11.879 E(IMPR)=8.119 E(VDW )=24.880 E(ELEC)=56.276 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=4.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-718.330 E(kin)=7141.453 temperature=501.010 | | Etotal =-7859.783 grad(E)=35.317 E(BOND)=2256.286 E(ANGL)=2021.147 | | E(DIHE)=2325.844 E(IMPR)=267.268 E(VDW )=222.431 E(ELEC)=-15001.442 | | E(HARM)=0.000 E(CDIH)=18.033 E(NCS )=0.000 E(NOE )=30.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.030 E(kin)=58.999 temperature=4.139 | | Etotal =124.166 grad(E)=0.517 E(BOND)=39.248 E(ANGL)=48.796 | | E(DIHE)=37.799 E(IMPR)=12.094 E(VDW )=51.069 E(ELEC)=109.846 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=6.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-900.841 E(kin)=7158.121 temperature=502.179 | | Etotal =-8058.963 grad(E)=35.347 E(BOND)=2195.329 E(ANGL)=2037.708 | | E(DIHE)=2308.480 E(IMPR)=276.446 E(VDW )=195.540 E(ELEC)=-15116.863 | | E(HARM)=0.000 E(CDIH)=13.576 E(NCS )=0.000 E(NOE )=30.820 | | 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)=-909.008 E(kin)=7138.018 temperature=500.769 | | Etotal =-8047.026 grad(E)=35.178 E(BOND)=2241.883 E(ANGL)=1993.658 | | E(DIHE)=2314.389 E(IMPR)=267.996 E(VDW )=278.821 E(ELEC)=-15189.201 | | E(HARM)=0.000 E(CDIH)=14.965 E(NCS )=0.000 E(NOE )=30.464 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.677 E(kin)=59.847 temperature=4.199 | | Etotal =75.882 grad(E)=0.337 E(BOND)=37.062 E(ANGL)=37.126 | | E(DIHE)=10.710 E(IMPR)=10.336 E(VDW )=48.845 E(ELEC)=63.689 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=4.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-781.889 E(kin)=7140.308 temperature=500.929 | | Etotal =-7922.197 grad(E)=35.271 E(BOND)=2251.485 E(ANGL)=2011.984 | | E(DIHE)=2322.026 E(IMPR)=267.511 E(VDW )=241.228 E(ELEC)=-15064.028 | | E(HARM)=0.000 E(CDIH)=17.011 E(NCS )=0.000 E(NOE )=30.588 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.537 E(kin)=59.305 temperature=4.161 | | Etotal =141.381 grad(E)=0.470 E(BOND)=39.127 E(ANGL)=47.061 | | E(DIHE)=31.936 E(IMPR)=11.543 E(VDW )=56.927 E(ELEC)=131.264 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=5.969 | | 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 569509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-996.494 E(kin)=7154.448 temperature=501.921 | | Etotal =-8150.942 grad(E)=35.196 E(BOND)=2212.351 E(ANGL)=1973.046 | | E(DIHE)=2287.638 E(IMPR)=264.467 E(VDW )=217.723 E(ELEC)=-15143.427 | | E(HARM)=0.000 E(CDIH)=14.430 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-992.724 E(kin)=7139.388 temperature=500.865 | | Etotal =-8132.112 grad(E)=34.982 E(BOND)=2225.974 E(ANGL)=1988.775 | | E(DIHE)=2299.007 E(IMPR)=258.469 E(VDW )=211.286 E(ELEC)=-15161.900 | | E(HARM)=0.000 E(CDIH)=14.006 E(NCS )=0.000 E(NOE )=32.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.059 E(kin)=38.468 temperature=2.699 | | Etotal =39.816 grad(E)=0.203 E(BOND)=38.144 E(ANGL)=29.414 | | E(DIHE)=7.399 E(IMPR)=10.950 E(VDW )=41.685 E(ELEC)=35.154 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=5.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-834.598 E(kin)=7140.078 temperature=500.913 | | Etotal =-7974.676 grad(E)=35.199 E(BOND)=2245.107 E(ANGL)=2006.182 | | E(DIHE)=2316.271 E(IMPR)=265.250 E(VDW )=233.742 E(ELEC)=-15088.496 | | E(HARM)=0.000 E(CDIH)=16.259 E(NCS )=0.000 E(NOE )=31.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.704 E(kin)=54.844 temperature=3.848 | | Etotal =153.785 grad(E)=0.437 E(BOND)=40.422 E(ANGL)=44.479 | | E(DIHE)=29.631 E(IMPR)=12.051 E(VDW )=55.073 E(ELEC)=122.587 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=5.852 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : -0.02830 0.06310 -0.05955 ang. mom. [amu A/ps] :-124422.14638 25480.31386-115068.39510 kin. ener. [Kcal/mol] : 2.37999 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-1423.989 E(kin)=6608.174 temperature=463.597 | | Etotal =-8032.163 grad(E)=34.670 E(BOND)=2168.356 E(ANGL)=2030.033 | | E(DIHE)=2287.638 E(IMPR)=370.254 E(VDW )=217.723 E(ELEC)=-15143.427 | | E(HARM)=0.000 E(CDIH)=14.430 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1615.206 E(kin)=6779.491 temperature=475.616 | | Etotal =-8394.697 grad(E)=34.546 E(BOND)=2097.524 E(ANGL)=1949.718 | | E(DIHE)=2280.028 E(IMPR)=298.293 E(VDW )=217.734 E(ELEC)=-15279.079 | | E(HARM)=0.000 E(CDIH)=16.232 E(NCS )=0.000 E(NOE )=24.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1485.524 E(kin)=6797.525 temperature=476.881 | | Etotal =-8283.049 grad(E)=34.877 E(BOND)=2171.818 E(ANGL)=1951.513 | | E(DIHE)=2286.274 E(IMPR)=301.603 E(VDW )=210.127 E(ELEC)=-15252.155 | | E(HARM)=0.000 E(CDIH)=15.450 E(NCS )=0.000 E(NOE )=32.320 | | 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)=100.938 E(kin)=62.256 temperature=4.368 | | Etotal =117.441 grad(E)=0.284 E(BOND)=36.973 E(ANGL)=51.988 | | E(DIHE)=7.249 E(IMPR)=16.708 E(VDW )=22.267 E(ELEC)=50.423 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=9.286 | | 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 570548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1609.984 E(kin)=6756.058 temperature=473.972 | | Etotal =-8366.042 grad(E)=34.805 E(BOND)=2161.827 E(ANGL)=1939.694 | | E(DIHE)=2287.315 E(IMPR)=295.136 E(VDW )=246.253 E(ELEC)=-15341.806 | | E(HARM)=0.000 E(CDIH)=17.274 E(NCS )=0.000 E(NOE )=28.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1599.281 E(kin)=6770.050 temperature=474.954 | | Etotal =-8369.331 grad(E)=34.766 E(BOND)=2164.413 E(ANGL)=1907.214 | | E(DIHE)=2285.385 E(IMPR)=294.327 E(VDW )=247.291 E(ELEC)=-15312.128 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=28.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.830 E(kin)=48.305 temperature=3.389 | | Etotal =49.845 grad(E)=0.136 E(BOND)=36.866 E(ANGL)=41.648 | | E(DIHE)=8.193 E(IMPR)=6.838 E(VDW )=17.949 E(ELEC)=24.391 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=2.579 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1542.403 E(kin)=6783.788 temperature=475.918 | | Etotal =-8326.190 grad(E)=34.821 E(BOND)=2168.116 E(ANGL)=1929.364 | | E(DIHE)=2285.830 E(IMPR)=297.965 E(VDW )=228.709 E(ELEC)=-15282.141 | | E(HARM)=0.000 E(CDIH)=15.461 E(NCS )=0.000 E(NOE )=30.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.217 E(kin)=57.387 temperature=4.026 | | Etotal =99.998 grad(E)=0.229 E(BOND)=37.105 E(ANGL)=52.051 | | E(DIHE)=7.748 E(IMPR)=13.274 E(VDW )=27.464 E(ELEC)=49.678 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=7.052 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1585.044 E(kin)=6846.506 temperature=480.318 | | Etotal =-8431.550 grad(E)=34.585 E(BOND)=2088.964 E(ANGL)=1968.521 | | E(DIHE)=2290.813 E(IMPR)=282.727 E(VDW )=202.974 E(ELEC)=-15307.267 | | E(HARM)=0.000 E(CDIH)=18.959 E(NCS )=0.000 E(NOE )=22.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1598.323 E(kin)=6769.784 temperature=474.935 | | Etotal =-8368.107 grad(E)=34.770 E(BOND)=2159.588 E(ANGL)=1923.458 | | E(DIHE)=2288.515 E(IMPR)=308.461 E(VDW )=168.885 E(ELEC)=-15256.728 | | E(HARM)=0.000 E(CDIH)=15.709 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.334 E(kin)=51.619 temperature=3.621 | | Etotal =52.919 grad(E)=0.339 E(BOND)=36.953 E(ANGL)=33.475 | | E(DIHE)=8.897 E(IMPR)=12.835 E(VDW )=30.204 E(ELEC)=48.755 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1561.043 E(kin)=6779.120 temperature=475.590 | | Etotal =-8340.162 grad(E)=34.804 E(BOND)=2165.273 E(ANGL)=1927.395 | | E(DIHE)=2286.725 E(IMPR)=301.464 E(VDW )=208.767 E(ELEC)=-15273.670 | | E(HARM)=0.000 E(CDIH)=15.544 E(NCS )=0.000 E(NOE )=28.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=81.398 E(kin)=55.922 temperature=3.923 | | Etotal =89.389 grad(E)=0.272 E(BOND)=37.272 E(ANGL)=46.770 | | E(DIHE)=8.247 E(IMPR)=14.031 E(VDW )=40.028 E(ELEC)=50.805 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=6.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1624.582 E(kin)=6737.209 temperature=472.650 | | Etotal =-8361.791 grad(E)=34.620 E(BOND)=2172.926 E(ANGL)=1908.901 | | E(DIHE)=2287.032 E(IMPR)=297.321 E(VDW )=298.410 E(ELEC)=-15380.598 | | E(HARM)=0.000 E(CDIH)=20.183 E(NCS )=0.000 E(NOE )=34.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1595.927 E(kin)=6773.049 temperature=475.164 | | Etotal =-8368.976 grad(E)=34.769 E(BOND)=2163.501 E(ANGL)=1901.026 | | E(DIHE)=2285.133 E(IMPR)=282.666 E(VDW )=239.006 E(ELEC)=-15288.360 | | E(HARM)=0.000 E(CDIH)=16.331 E(NCS )=0.000 E(NOE )=31.720 | | 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)=16.812 E(kin)=49.394 temperature=3.465 | | Etotal =52.820 grad(E)=0.406 E(BOND)=42.655 E(ANGL)=29.715 | | E(DIHE)=7.594 E(IMPR)=10.519 E(VDW )=22.364 E(ELEC)=37.289 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=5.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1569.764 E(kin)=6777.602 temperature=475.484 | | Etotal =-8347.366 grad(E)=34.795 E(BOND)=2164.830 E(ANGL)=1920.803 | | E(DIHE)=2286.327 E(IMPR)=296.764 E(VDW )=216.327 E(ELEC)=-15277.343 | | E(HARM)=0.000 E(CDIH)=15.741 E(NCS )=0.000 E(NOE )=29.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=72.581 E(kin)=54.427 temperature=3.818 | | Etotal =82.740 grad(E)=0.311 E(BOND)=38.695 E(ANGL)=44.629 | | E(DIHE)=8.118 E(IMPR)=15.542 E(VDW )=38.706 E(ELEC)=48.207 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=6.702 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : 0.00440 0.01136 0.01289 ang. mom. [amu A/ps] : 158897.87652-103441.70705-204607.72787 kin. ener. [Kcal/mol] : 0.08985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-1781.044 E(kin)=6449.176 temperature=452.443 | | Etotal =-8230.219 grad(E)=34.226 E(BOND)=2131.094 E(ANGL)=1963.376 | | E(DIHE)=2287.032 E(IMPR)=416.250 E(VDW )=298.410 E(ELEC)=-15380.598 | | E(HARM)=0.000 E(CDIH)=20.183 E(NCS )=0.000 E(NOE )=34.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2131.538 E(kin)=6443.844 temperature=452.069 | | Etotal =-8575.381 grad(E)=33.642 E(BOND)=2037.698 E(ANGL)=1892.748 | | E(DIHE)=2288.262 E(IMPR)=328.109 E(VDW )=188.650 E(ELEC)=-15366.709 | | E(HARM)=0.000 E(CDIH)=22.280 E(NCS )=0.000 E(NOE )=33.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2034.929 E(kin)=6456.995 temperature=452.991 | | Etotal =-8491.924 grad(E)=33.890 E(BOND)=2112.181 E(ANGL)=1871.835 | | E(DIHE)=2280.496 E(IMPR)=348.057 E(VDW )=197.062 E(ELEC)=-15348.391 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=30.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.184 E(kin)=49.901 temperature=3.501 | | Etotal =97.761 grad(E)=0.241 E(BOND)=38.945 E(ANGL)=38.097 | | E(DIHE)=5.298 E(IMPR)=18.453 E(VDW )=70.281 E(ELEC)=40.122 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2241.450 E(kin)=6476.653 temperature=454.371 | | Etotal =-8718.103 grad(E)=33.414 E(BOND)=2046.768 E(ANGL)=1802.496 | | E(DIHE)=2282.248 E(IMPR)=336.702 E(VDW )=240.450 E(ELEC)=-15469.660 | | E(HARM)=0.000 E(CDIH)=17.146 E(NCS )=0.000 E(NOE )=25.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2171.535 E(kin)=6428.838 temperature=451.016 | | Etotal =-8600.373 grad(E)=33.708 E(BOND)=2102.810 E(ANGL)=1845.319 | | E(DIHE)=2286.221 E(IMPR)=342.877 E(VDW )=221.311 E(ELEC)=-15445.628 | | E(HARM)=0.000 E(CDIH)=16.230 E(NCS )=0.000 E(NOE )=30.487 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.855 E(kin)=36.737 temperature=2.577 | | Etotal =58.548 grad(E)=0.147 E(BOND)=39.924 E(ANGL)=39.484 | | E(DIHE)=10.439 E(IMPR)=9.303 E(VDW )=15.325 E(ELEC)=49.297 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=4.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2103.232 E(kin)=6442.916 temperature=452.004 | | Etotal =-8546.148 grad(E)=33.799 E(BOND)=2107.495 E(ANGL)=1858.577 | | E(DIHE)=2283.358 E(IMPR)=345.467 E(VDW )=209.187 E(ELEC)=-15397.009 | | E(HARM)=0.000 E(CDIH)=16.458 E(NCS )=0.000 E(NOE )=30.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.975 E(kin)=46.023 temperature=3.229 | | Etotal =97.123 grad(E)=0.219 E(BOND)=39.715 E(ANGL)=40.999 | | E(DIHE)=8.759 E(IMPR)=14.840 E(VDW )=52.289 E(ELEC)=66.210 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=4.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2395.035 E(kin)=6421.145 temperature=450.476 | | Etotal =-8816.180 grad(E)=33.634 E(BOND)=2049.824 E(ANGL)=1777.627 | | E(DIHE)=2266.582 E(IMPR)=321.159 E(VDW )=286.239 E(ELEC)=-15568.417 | | E(HARM)=0.000 E(CDIH)=18.846 E(NCS )=0.000 E(NOE )=31.960 | | 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)=-2320.324 E(kin)=6432.626 temperature=451.282 | | Etotal =-8752.950 grad(E)=33.558 E(BOND)=2091.129 E(ANGL)=1789.800 | | E(DIHE)=2287.747 E(IMPR)=327.470 E(VDW )=243.677 E(ELEC)=-15538.555 | | E(HARM)=0.000 E(CDIH)=14.874 E(NCS )=0.000 E(NOE )=30.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.991 E(kin)=26.362 temperature=1.849 | | Etotal =55.651 grad(E)=0.112 E(BOND)=38.318 E(ANGL)=28.359 | | E(DIHE)=13.112 E(IMPR)=7.659 E(VDW )=11.423 E(ELEC)=51.614 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=2.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2175.596 E(kin)=6439.486 temperature=451.763 | | Etotal =-8615.082 grad(E)=33.719 E(BOND)=2102.040 E(ANGL)=1835.651 | | E(DIHE)=2284.821 E(IMPR)=339.468 E(VDW )=220.683 E(ELEC)=-15444.191 | | E(HARM)=0.000 E(CDIH)=15.930 E(NCS )=0.000 E(NOE )=30.516 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.648 E(kin)=40.832 temperature=2.865 | | Etotal =129.710 grad(E)=0.222 E(BOND)=40.006 E(ANGL)=49.395 | | E(DIHE)=10.618 E(IMPR)=15.439 E(VDW )=46.159 E(ELEC)=90.900 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=3.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2421.588 E(kin)=6468.268 temperature=453.782 | | Etotal =-8889.857 grad(E)=33.004 E(BOND)=2030.987 E(ANGL)=1760.490 | | E(DIHE)=2290.029 E(IMPR)=357.936 E(VDW )=355.979 E(ELEC)=-15721.193 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=27.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2393.833 E(kin)=6416.925 temperature=450.180 | | Etotal =-8810.757 grad(E)=33.506 E(BOND)=2087.682 E(ANGL)=1800.081 | | E(DIHE)=2264.288 E(IMPR)=320.795 E(VDW )=329.268 E(ELEC)=-15652.183 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=29.040 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.574 E(kin)=40.563 temperature=2.846 | | Etotal =45.043 grad(E)=0.272 E(BOND)=41.882 E(ANGL)=32.798 | | E(DIHE)=12.888 E(IMPR)=19.453 E(VDW )=28.160 E(ELEC)=72.149 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=3.169 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2230.155 E(kin)=6433.846 temperature=451.367 | | Etotal =-8664.001 grad(E)=33.666 E(BOND)=2098.451 E(ANGL)=1826.759 | | E(DIHE)=2279.688 E(IMPR)=334.800 E(VDW )=247.829 E(ELEC)=-15496.189 | | E(HARM)=0.000 E(CDIH)=14.515 E(NCS )=0.000 E(NOE )=30.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.541 E(kin)=41.919 temperature=2.941 | | Etotal =142.495 grad(E)=0.253 E(BOND)=40.958 E(ANGL)=48.333 | | E(DIHE)=14.322 E(IMPR)=18.405 E(VDW )=63.300 E(ELEC)=124.939 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=3.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : 0.08325 0.03640 -0.03117 ang. mom. [amu A/ps] : -89261.47167 -47033.02139-218571.65609 kin. ener. [Kcal/mol] : 2.63624 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-2609.463 E(kin)=6127.644 temperature=429.886 | | Etotal =-8737.107 grad(E)=32.656 E(BOND)=1990.359 E(ANGL)=1810.694 | | E(DIHE)=2290.029 E(IMPR)=501.111 E(VDW )=355.979 E(ELEC)=-15721.193 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=27.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3054.903 E(kin)=6014.641 temperature=421.958 | | Etotal =-9069.544 grad(E)=32.315 E(BOND)=1953.125 E(ANGL)=1729.717 | | E(DIHE)=2263.633 E(IMPR)=371.362 E(VDW )=297.835 E(ELEC)=-15723.504 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=27.702 | | 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)=-2863.594 E(kin)=6110.331 temperature=428.671 | | Etotal =-8973.926 grad(E)=32.449 E(BOND)=2017.752 E(ANGL)=1751.834 | | E(DIHE)=2269.024 E(IMPR)=366.432 E(VDW )=338.301 E(ELEC)=-15760.406 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=31.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.526 E(kin)=47.221 temperature=3.313 | | Etotal =127.876 grad(E)=0.278 E(BOND)=40.582 E(ANGL)=38.670 | | E(DIHE)=7.686 E(IMPR)=36.437 E(VDW )=42.714 E(ELEC)=24.128 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3084.084 E(kin)=6075.276 temperature=426.212 | | Etotal =-9159.360 grad(E)=32.110 E(BOND)=1963.166 E(ANGL)=1691.300 | | E(DIHE)=2284.555 E(IMPR)=332.189 E(VDW )=262.352 E(ELEC)=-15732.940 | | E(HARM)=0.000 E(CDIH)=19.250 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3087.560 E(kin)=6062.801 temperature=425.337 | | Etotal =-9150.361 grad(E)=32.214 E(BOND)=1996.714 E(ANGL)=1669.650 | | E(DIHE)=2282.853 E(IMPR)=339.547 E(VDW )=290.472 E(ELEC)=-15767.893 | | E(HARM)=0.000 E(CDIH)=13.464 E(NCS )=0.000 E(NOE )=24.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.088 E(kin)=43.459 temperature=3.049 | | Etotal =50.274 grad(E)=0.344 E(BOND)=43.752 E(ANGL)=36.690 | | E(DIHE)=9.748 E(IMPR)=14.394 E(VDW )=32.783 E(ELEC)=67.366 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=3.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2975.577 E(kin)=6086.566 temperature=427.004 | | Etotal =-9062.143 grad(E)=32.332 E(BOND)=2007.233 E(ANGL)=1710.742 | | E(DIHE)=2275.938 E(IMPR)=352.990 E(VDW )=314.386 E(ELEC)=-15764.149 | | E(HARM)=0.000 E(CDIH)=12.684 E(NCS )=0.000 E(NOE )=28.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.476 E(kin)=51.225 temperature=3.594 | | Etotal =131.233 grad(E)=0.334 E(BOND)=43.488 E(ANGL)=55.761 | | E(DIHE)=11.174 E(IMPR)=30.792 E(VDW )=44.961 E(ELEC)=50.736 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=5.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3146.340 E(kin)=6134.216 temperature=430.347 | | Etotal =-9280.556 grad(E)=31.939 E(BOND)=1978.428 E(ANGL)=1688.461 | | E(DIHE)=2285.597 E(IMPR)=340.320 E(VDW )=226.074 E(ELEC)=-15860.986 | | E(HARM)=0.000 E(CDIH)=19.932 E(NCS )=0.000 E(NOE )=41.616 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3135.164 E(kin)=6067.121 temperature=425.640 | | Etotal =-9202.285 grad(E)=32.167 E(BOND)=1998.124 E(ANGL)=1677.192 | | E(DIHE)=2282.393 E(IMPR)=330.170 E(VDW )=294.068 E(ELEC)=-15835.082 | | E(HARM)=0.000 E(CDIH)=16.915 E(NCS )=0.000 E(NOE )=33.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.796 E(kin)=33.003 temperature=2.315 | | Etotal =39.251 grad(E)=0.202 E(BOND)=38.064 E(ANGL)=26.645 | | E(DIHE)=5.793 E(IMPR)=12.719 E(VDW )=46.866 E(ELEC)=44.415 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=4.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3028.773 E(kin)=6080.084 temperature=426.549 | | Etotal =-9108.857 grad(E)=32.277 E(BOND)=2004.196 E(ANGL)=1699.559 | | E(DIHE)=2278.090 E(IMPR)=345.383 E(VDW )=307.613 E(ELEC)=-15787.794 | | E(HARM)=0.000 E(CDIH)=14.095 E(NCS )=0.000 E(NOE )=30.000 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.398 E(kin)=46.866 temperature=3.288 | | Etotal =127.904 grad(E)=0.307 E(BOND)=41.979 E(ANGL)=50.593 | | E(DIHE)=10.183 E(IMPR)=28.315 E(VDW )=46.600 E(ELEC)=59.091 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=5.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3098.548 E(kin)=6038.918 temperature=423.661 | | Etotal =-9137.466 grad(E)=32.170 E(BOND)=1977.123 E(ANGL)=1695.450 | | E(DIHE)=2289.591 E(IMPR)=366.356 E(VDW )=255.320 E(ELEC)=-15769.230 | | E(HARM)=0.000 E(CDIH)=19.369 E(NCS )=0.000 E(NOE )=28.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3148.111 E(kin)=6050.346 temperature=424.463 | | Etotal =-9198.457 grad(E)=32.163 E(BOND)=1982.351 E(ANGL)=1689.022 | | E(DIHE)=2293.146 E(IMPR)=336.005 E(VDW )=283.723 E(ELEC)=-15828.147 | | E(HARM)=0.000 E(CDIH)=15.872 E(NCS )=0.000 E(NOE )=29.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.644 E(kin)=35.589 temperature=2.497 | | Etotal =42.305 grad(E)=0.209 E(BOND)=39.271 E(ANGL)=25.924 | | E(DIHE)=6.915 E(IMPR)=10.218 E(VDW )=43.089 E(ELEC)=45.876 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3058.607 E(kin)=6072.650 temperature=426.028 | | Etotal =-9131.257 grad(E)=32.248 E(BOND)=1998.735 E(ANGL)=1696.925 | | E(DIHE)=2281.854 E(IMPR)=343.038 E(VDW )=301.641 E(ELEC)=-15797.882 | | E(HARM)=0.000 E(CDIH)=14.539 E(NCS )=0.000 E(NOE )=29.893 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.665 E(kin)=46.150 temperature=3.238 | | Etotal =119.257 grad(E)=0.290 E(BOND)=42.387 E(ANGL)=45.919 | | E(DIHE)=11.499 E(IMPR)=25.375 E(VDW )=46.902 E(ELEC)=58.740 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=5.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : -0.02554 -0.00056 -0.01246 ang. mom. [amu A/ps] :-213644.26117 -55773.81146 172473.28028 kin. ener. [Kcal/mol] : 0.23084 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-3226.231 E(kin)=5753.352 temperature=403.627 | | Etotal =-8979.584 grad(E)=31.977 E(BOND)=1940.662 E(ANGL)=1743.251 | | E(DIHE)=2289.591 E(IMPR)=512.898 E(VDW )=255.320 E(ELEC)=-15769.230 | | E(HARM)=0.000 E(CDIH)=19.369 E(NCS )=0.000 E(NOE )=28.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3740.001 E(kin)=5735.660 temperature=402.386 | | Etotal =-9475.661 grad(E)=30.918 E(BOND)=1895.768 E(ANGL)=1613.219 | | E(DIHE)=2294.491 E(IMPR)=343.146 E(VDW )=245.558 E(ELEC)=-15916.017 | | E(HARM)=0.000 E(CDIH)=17.237 E(NCS )=0.000 E(NOE )=30.939 | | 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)=-3531.645 E(kin)=5763.831 temperature=404.362 | | Etotal =-9295.476 grad(E)=31.663 E(BOND)=1921.358 E(ANGL)=1654.914 | | E(DIHE)=2289.490 E(IMPR)=374.690 E(VDW )=309.551 E(ELEC)=-15891.693 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=30.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.324 E(kin)=46.011 temperature=3.228 | | Etotal =136.703 grad(E)=0.356 E(BOND)=24.693 E(ANGL)=50.201 | | E(DIHE)=4.775 E(IMPR)=40.681 E(VDW )=30.160 E(ELEC)=52.024 | | E(HARM)=0.000 E(CDIH)=2.952 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 | ------------------------------------------------------------------------------- NBONDS: found 580078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3859.973 E(kin)=5690.512 temperature=399.219 | | Etotal =-9550.484 grad(E)=31.015 E(BOND)=1902.398 E(ANGL)=1566.270 | | E(DIHE)=2288.971 E(IMPR)=318.487 E(VDW )=392.173 E(ELEC)=-16053.335 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=27.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3803.784 E(kin)=5715.601 temperature=400.979 | | Etotal =-9519.385 grad(E)=31.328 E(BOND)=1903.766 E(ANGL)=1619.076 | | E(DIHE)=2289.952 E(IMPR)=327.015 E(VDW )=327.170 E(ELEC)=-16034.593 | | E(HARM)=0.000 E(CDIH)=14.983 E(NCS )=0.000 E(NOE )=33.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.252 E(kin)=33.476 temperature=2.349 | | Etotal =51.403 grad(E)=0.225 E(BOND)=25.874 E(ANGL)=30.585 | | E(DIHE)=6.698 E(IMPR)=9.938 E(VDW )=57.019 E(ELEC)=78.645 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=3.291 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3667.714 E(kin)=5739.716 temperature=402.671 | | Etotal =-9407.430 grad(E)=31.496 E(BOND)=1912.562 E(ANGL)=1636.995 | | E(DIHE)=2289.721 E(IMPR)=350.853 E(VDW )=318.360 E(ELEC)=-15963.143 | | E(HARM)=0.000 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=31.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.206 E(kin)=46.908 temperature=3.291 | | Etotal =152.311 grad(E)=0.341 E(BOND)=26.777 E(ANGL)=45.265 | | E(DIHE)=5.821 E(IMPR)=38.014 E(VDW )=46.454 E(ELEC)=97.729 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=4.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3866.818 E(kin)=5733.233 temperature=402.216 | | Etotal =-9600.051 grad(E)=31.270 E(BOND)=1910.537 E(ANGL)=1626.507 | | E(DIHE)=2280.536 E(IMPR)=320.554 E(VDW )=234.953 E(ELEC)=-16009.971 | | E(HARM)=0.000 E(CDIH)=8.946 E(NCS )=0.000 E(NOE )=27.887 | | 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)=-3875.329 E(kin)=5703.760 temperature=400.148 | | Etotal =-9579.088 grad(E)=31.237 E(BOND)=1898.507 E(ANGL)=1596.397 | | E(DIHE)=2285.994 E(IMPR)=333.971 E(VDW )=346.142 E(ELEC)=-16080.083 | | E(HARM)=0.000 E(CDIH)=10.813 E(NCS )=0.000 E(NOE )=29.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.981 E(kin)=42.386 temperature=2.974 | | Etotal =52.548 grad(E)=0.280 E(BOND)=34.728 E(ANGL)=30.074 | | E(DIHE)=6.170 E(IMPR)=11.711 E(VDW )=41.354 E(ELEC)=31.143 | | E(HARM)=0.000 E(CDIH)=2.715 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3736.919 E(kin)=5727.731 temperature=401.830 | | Etotal =-9464.650 grad(E)=31.409 E(BOND)=1907.877 E(ANGL)=1623.462 | | E(DIHE)=2288.478 E(IMPR)=345.225 E(VDW )=327.621 E(ELEC)=-16002.123 | | E(HARM)=0.000 E(CDIH)=13.910 E(NCS )=0.000 E(NOE )=30.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.911 E(kin)=48.509 temperature=3.403 | | Etotal =151.441 grad(E)=0.344 E(BOND)=30.396 E(ANGL)=45.096 | | E(DIHE)=6.194 E(IMPR)=32.748 E(VDW )=46.693 E(ELEC)=98.638 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=4.284 | | 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 579011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3985.108 E(kin)=5708.567 temperature=400.485 | | Etotal =-9693.674 grad(E)=31.062 E(BOND)=1876.948 E(ANGL)=1575.863 | | E(DIHE)=2295.753 E(IMPR)=331.519 E(VDW )=374.079 E(ELEC)=-16193.609 | | E(HARM)=0.000 E(CDIH)=14.947 E(NCS )=0.000 E(NOE )=30.825 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3997.409 E(kin)=5716.151 temperature=401.017 | | Etotal =-9713.560 grad(E)=31.023 E(BOND)=1875.674 E(ANGL)=1594.567 | | E(DIHE)=2278.686 E(IMPR)=336.331 E(VDW )=328.095 E(ELEC)=-16170.923 | | E(HARM)=0.000 E(CDIH)=10.803 E(NCS )=0.000 E(NOE )=33.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.994 E(kin)=46.994 temperature=3.297 | | Etotal =45.997 grad(E)=0.147 E(BOND)=21.143 E(ANGL)=39.329 | | E(DIHE)=5.872 E(IMPR)=10.506 E(VDW )=54.924 E(ELEC)=76.162 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=6.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3802.041 E(kin)=5724.836 temperature=401.627 | | Etotal =-9526.877 grad(E)=31.313 E(BOND)=1899.826 E(ANGL)=1616.239 | | E(DIHE)=2286.030 E(IMPR)=343.002 E(VDW )=327.739 E(ELEC)=-16044.323 | | E(HARM)=0.000 E(CDIH)=13.133 E(NCS )=0.000 E(NOE )=31.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.263 E(kin)=48.395 temperature=3.395 | | Etotal =171.308 grad(E)=0.350 E(BOND)=31.609 E(ANGL)=45.481 | | E(DIHE)=7.441 E(IMPR)=29.099 E(VDW )=48.881 E(ELEC)=118.700 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=5.051 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : -0.03648 0.01787 0.06055 ang. mom. [amu A/ps] : 125310.00516 12839.52183-126762.99886 kin. ener. [Kcal/mol] : 1.51914 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-4222.646 E(kin)=5324.844 temperature=373.565 | | Etotal =-9547.491 grad(E)=30.906 E(BOND)=1843.505 E(ANGL)=1622.882 | | E(DIHE)=2295.753 E(IMPR)=464.127 E(VDW )=374.079 E(ELEC)=-16193.609 | | E(HARM)=0.000 E(CDIH)=14.947 E(NCS )=0.000 E(NOE )=30.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4496.073 E(kin)=5357.907 temperature=375.885 | | Etotal =-9853.980 grad(E)=30.246 E(BOND)=1799.402 E(ANGL)=1519.770 | | E(DIHE)=2296.749 E(IMPR)=331.405 E(VDW )=269.832 E(ELEC)=-16115.504 | | E(HARM)=0.000 E(CDIH)=10.666 E(NCS )=0.000 E(NOE )=33.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4439.787 E(kin)=5378.956 temperature=377.361 | | Etotal =-9818.743 grad(E)=30.504 E(BOND)=1795.155 E(ANGL)=1549.460 | | E(DIHE)=2288.855 E(IMPR)=362.378 E(VDW )=336.626 E(ELEC)=-16194.501 | | E(HARM)=0.000 E(CDIH)=12.995 E(NCS )=0.000 E(NOE )=30.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.890 E(kin)=53.903 temperature=3.782 | | Etotal =73.741 grad(E)=0.228 E(BOND)=29.689 E(ANGL)=31.880 | | E(DIHE)=7.007 E(IMPR)=31.589 E(VDW )=27.082 E(ELEC)=38.930 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=3.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4595.551 E(kin)=5381.235 temperature=377.521 | | Etotal =-9976.786 grad(E)=30.078 E(BOND)=1799.276 E(ANGL)=1506.315 | | E(DIHE)=2279.591 E(IMPR)=343.613 E(VDW )=353.315 E(ELEC)=-16298.187 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=33.837 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4559.365 E(kin)=5358.240 temperature=375.908 | | Etotal =-9917.605 grad(E)=30.360 E(BOND)=1777.352 E(ANGL)=1507.543 | | E(DIHE)=2293.021 E(IMPR)=336.473 E(VDW )=314.471 E(ELEC)=-16189.449 | | E(HARM)=0.000 E(CDIH)=13.407 E(NCS )=0.000 E(NOE )=29.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.940 E(kin)=37.798 temperature=2.652 | | Etotal =40.493 grad(E)=0.219 E(BOND)=27.292 E(ANGL)=36.427 | | E(DIHE)=8.811 E(IMPR)=11.629 E(VDW )=35.639 E(ELEC)=39.665 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=4.745 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4499.576 E(kin)=5368.598 temperature=376.635 | | Etotal =-9868.174 grad(E)=30.432 E(BOND)=1786.253 E(ANGL)=1528.501 | | E(DIHE)=2290.938 E(IMPR)=349.425 E(VDW )=325.548 E(ELEC)=-16191.975 | | E(HARM)=0.000 E(CDIH)=13.201 E(NCS )=0.000 E(NOE )=29.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=92.687 E(kin)=47.691 temperature=3.346 | | Etotal =77.344 grad(E)=0.235 E(BOND)=29.872 E(ANGL)=40.136 | | E(DIHE)=8.228 E(IMPR)=27.098 E(VDW )=33.534 E(ELEC)=39.380 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4735.803 E(kin)=5440.768 temperature=381.698 | | Etotal =-10176.571 grad(E)=29.521 E(BOND)=1731.161 E(ANGL)=1502.529 | | E(DIHE)=2295.870 E(IMPR)=312.822 E(VDW )=394.886 E(ELEC)=-16464.607 | | E(HARM)=0.000 E(CDIH)=13.490 E(NCS )=0.000 E(NOE )=37.278 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4707.395 E(kin)=5362.781 temperature=376.227 | | Etotal =-10070.176 grad(E)=30.212 E(BOND)=1770.012 E(ANGL)=1525.447 | | E(DIHE)=2289.320 E(IMPR)=335.035 E(VDW )=369.776 E(ELEC)=-16403.348 | | E(HARM)=0.000 E(CDIH)=12.425 E(NCS )=0.000 E(NOE )=31.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.362 E(kin)=45.859 temperature=3.217 | | Etotal =63.745 grad(E)=0.367 E(BOND)=28.474 E(ANGL)=35.847 | | E(DIHE)=5.326 E(IMPR)=11.894 E(VDW )=17.711 E(ELEC)=43.373 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=6.831 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4568.849 E(kin)=5366.659 temperature=376.499 | | Etotal =-9935.508 grad(E)=30.359 E(BOND)=1780.839 E(ANGL)=1527.483 | | E(DIHE)=2290.398 E(IMPR)=344.629 E(VDW )=340.291 E(ELEC)=-16262.433 | | E(HARM)=0.000 E(CDIH)=12.942 E(NCS )=0.000 E(NOE )=30.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.450 E(kin)=47.168 temperature=3.309 | | Etotal =120.043 grad(E)=0.304 E(BOND)=30.394 E(ANGL)=38.786 | | E(DIHE)=7.428 E(IMPR)=24.140 E(VDW )=35.901 E(ELEC)=107.655 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=5.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4746.068 E(kin)=5320.465 temperature=373.258 | | Etotal =-10066.533 grad(E)=30.201 E(BOND)=1758.960 E(ANGL)=1529.162 | | E(DIHE)=2266.992 E(IMPR)=361.818 E(VDW )=418.928 E(ELEC)=-16451.874 | | E(HARM)=0.000 E(CDIH)=15.283 E(NCS )=0.000 E(NOE )=34.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4788.791 E(kin)=5345.177 temperature=374.992 | | Etotal =-10133.967 grad(E)=30.047 E(BOND)=1760.102 E(ANGL)=1513.833 | | E(DIHE)=2270.013 E(IMPR)=346.403 E(VDW )=397.371 E(ELEC)=-16470.620 | | E(HARM)=0.000 E(CDIH)=15.049 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.506 E(kin)=44.859 temperature=3.147 | | Etotal =52.278 grad(E)=0.477 E(BOND)=26.153 E(ANGL)=38.349 | | E(DIHE)=12.079 E(IMPR)=16.921 E(VDW )=22.998 E(ELEC)=21.213 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=5.266 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4623.834 E(kin)=5361.288 temperature=376.122 | | Etotal =-9985.123 grad(E)=30.281 E(BOND)=1775.655 E(ANGL)=1524.071 | | E(DIHE)=2285.302 E(IMPR)=345.072 E(VDW )=354.561 E(ELEC)=-16314.480 | | E(HARM)=0.000 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=31.227 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.952 E(kin)=47.521 temperature=3.334 | | Etotal =137.390 grad(E)=0.380 E(BOND)=30.732 E(ANGL)=39.126 | | E(DIHE)=12.481 E(IMPR)=22.566 E(VDW )=41.350 E(ELEC)=130.120 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=5.520 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : 0.03068 0.01716 -0.04410 ang. mom. [amu A/ps] : -28239.11538 55761.48942 -57707.11144 kin. ener. [Kcal/mol] : 0.90891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-4960.412 E(kin)=4945.431 temperature=346.947 | | Etotal =-9905.843 grad(E)=30.169 E(BOND)=1728.209 E(ANGL)=1575.875 | | E(DIHE)=2266.992 E(IMPR)=506.545 E(VDW )=418.928 E(ELEC)=-16451.874 | | E(HARM)=0.000 E(CDIH)=15.283 E(NCS )=0.000 E(NOE )=34.199 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5573.400 E(kin)=5027.754 temperature=352.723 | | Etotal =-10601.154 grad(E)=28.633 E(BOND)=1640.700 E(ANGL)=1429.623 | | E(DIHE)=2259.326 E(IMPR)=327.858 E(VDW )=508.498 E(ELEC)=-16812.378 | | E(HARM)=0.000 E(CDIH)=10.622 E(NCS )=0.000 E(NOE )=34.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5314.497 E(kin)=5065.183 temperature=355.349 | | Etotal =-10379.679 grad(E)=29.178 E(BOND)=1692.126 E(ANGL)=1449.749 | | E(DIHE)=2263.403 E(IMPR)=365.801 E(VDW )=456.557 E(ELEC)=-16656.209 | | E(HARM)=0.000 E(CDIH)=14.254 E(NCS )=0.000 E(NOE )=34.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.474 E(kin)=44.664 temperature=3.133 | | Etotal =178.373 grad(E)=0.449 E(BOND)=33.943 E(ANGL)=41.013 | | E(DIHE)=8.084 E(IMPR)=39.532 E(VDW )=39.847 E(ELEC)=136.547 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5572.564 E(kin)=4966.812 temperature=348.447 | | Etotal =-10539.377 grad(E)=28.944 E(BOND)=1686.957 E(ANGL)=1408.373 | | E(DIHE)=2275.419 E(IMPR)=351.986 E(VDW )=481.242 E(ELEC)=-16787.733 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=32.973 | | 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)=-5560.015 E(kin)=4987.555 temperature=349.903 | | Etotal =-10547.570 grad(E)=28.902 E(BOND)=1674.834 E(ANGL)=1417.430 | | E(DIHE)=2266.471 E(IMPR)=352.458 E(VDW )=477.623 E(ELEC)=-16781.936 | | E(HARM)=0.000 E(CDIH)=11.749 E(NCS )=0.000 E(NOE )=33.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.739 E(kin)=23.730 temperature=1.665 | | Etotal =25.897 grad(E)=0.172 E(BOND)=25.929 E(ANGL)=18.345 | | E(DIHE)=4.993 E(IMPR)=11.268 E(VDW )=16.826 E(ELEC)=25.192 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5437.256 E(kin)=5026.369 temperature=352.626 | | Etotal =-10463.625 grad(E)=29.040 E(BOND)=1683.480 E(ANGL)=1433.590 | | E(DIHE)=2264.937 E(IMPR)=359.130 E(VDW )=467.090 E(ELEC)=-16719.073 | | E(HARM)=0.000 E(CDIH)=13.002 E(NCS )=0.000 E(NOE )=34.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.686 E(kin)=52.778 temperature=3.703 | | Etotal =152.613 grad(E)=0.367 E(BOND)=31.416 E(ANGL)=35.643 | | E(DIHE)=6.891 E(IMPR)=29.823 E(VDW )=32.348 E(ELEC)=116.583 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=4.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5620.718 E(kin)=5078.409 temperature=356.277 | | Etotal =-10699.127 grad(E)=28.706 E(BOND)=1609.337 E(ANGL)=1429.221 | | E(DIHE)=2269.207 E(IMPR)=330.495 E(VDW )=461.337 E(ELEC)=-16831.375 | | E(HARM)=0.000 E(CDIH)=9.673 E(NCS )=0.000 E(NOE )=22.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5619.888 E(kin)=4997.594 temperature=350.607 | | Etotal =-10617.483 grad(E)=28.811 E(BOND)=1668.229 E(ANGL)=1396.518 | | E(DIHE)=2274.155 E(IMPR)=337.149 E(VDW )=452.146 E(ELEC)=-16786.294 | | E(HARM)=0.000 E(CDIH)=13.211 E(NCS )=0.000 E(NOE )=27.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.645 E(kin)=29.231 temperature=2.051 | | Etotal =25.830 grad(E)=0.095 E(BOND)=26.037 E(ANGL)=30.413 | | E(DIHE)=4.135 E(IMPR)=11.092 E(VDW )=13.807 E(ELEC)=29.103 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=3.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5498.133 E(kin)=5016.777 temperature=351.953 | | Etotal =-10514.911 grad(E)=28.964 E(BOND)=1678.396 E(ANGL)=1421.232 | | E(DIHE)=2268.009 E(IMPR)=351.803 E(VDW )=462.109 E(ELEC)=-16741.480 | | E(HARM)=0.000 E(CDIH)=13.072 E(NCS )=0.000 E(NOE )=31.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.649 E(kin)=48.227 temperature=3.383 | | Etotal =144.948 grad(E)=0.323 E(BOND)=30.588 E(ANGL)=38.219 | | E(DIHE)=7.500 E(IMPR)=27.227 E(VDW )=28.474 E(ELEC)=101.723 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=5.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5657.436 E(kin)=4960.280 temperature=347.989 | | Etotal =-10617.716 grad(E)=28.767 E(BOND)=1654.874 E(ANGL)=1409.649 | | E(DIHE)=2270.483 E(IMPR)=341.876 E(VDW )=411.008 E(ELEC)=-16754.265 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=42.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5682.292 E(kin)=4990.370 temperature=350.100 | | Etotal =-10672.662 grad(E)=28.700 E(BOND)=1660.664 E(ANGL)=1414.657 | | E(DIHE)=2254.047 E(IMPR)=328.608 E(VDW )=461.705 E(ELEC)=-16834.308 | | E(HARM)=0.000 E(CDIH)=10.838 E(NCS )=0.000 E(NOE )=31.127 | | 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)=18.245 E(kin)=35.843 temperature=2.515 | | Etotal =35.232 grad(E)=0.165 E(BOND)=32.086 E(ANGL)=17.015 | | E(DIHE)=11.456 E(IMPR)=7.005 E(VDW )=13.142 E(ELEC)=40.266 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=6.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5544.173 E(kin)=5010.175 temperature=351.490 | | Etotal =-10554.349 grad(E)=28.898 E(BOND)=1673.963 E(ANGL)=1419.589 | | E(DIHE)=2264.519 E(IMPR)=346.004 E(VDW )=462.008 E(ELEC)=-16764.687 | | E(HARM)=0.000 E(CDIH)=12.513 E(NCS )=0.000 E(NOE )=31.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.227 E(kin)=46.865 temperature=3.288 | | Etotal =143.993 grad(E)=0.313 E(BOND)=31.907 E(ANGL)=34.293 | | E(DIHE)=10.562 E(IMPR)=25.867 E(VDW )=25.520 E(ELEC)=98.903 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=5.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : -0.00004 -0.03500 -0.00207 ang. mom. [amu A/ps] : 18417.95754 332838.88525 6892.42432 kin. ener. [Kcal/mol] : 0.35120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-5816.504 E(kin)=4651.945 temperature=326.358 | | Etotal =-10468.449 grad(E)=28.832 E(BOND)=1623.342 E(ANGL)=1453.698 | | E(DIHE)=2270.483 E(IMPR)=478.627 E(VDW )=411.008 E(ELEC)=-16754.265 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=42.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6233.939 E(kin)=4672.006 temperature=327.765 | | Etotal =-10905.945 grad(E)=28.114 E(BOND)=1574.535 E(ANGL)=1363.427 | | E(DIHE)=2262.213 E(IMPR)=309.862 E(VDW )=440.657 E(ELEC)=-16903.794 | | E(HARM)=0.000 E(CDIH)=18.199 E(NCS )=0.000 E(NOE )=28.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6108.308 E(kin)=4684.426 temperature=328.637 | | Etotal =-10792.734 grad(E)=28.476 E(BOND)=1632.041 E(ANGL)=1368.583 | | E(DIHE)=2267.863 E(IMPR)=356.508 E(VDW )=418.875 E(ELEC)=-16884.218 | | E(HARM)=0.000 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=34.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.862 E(kin)=47.919 temperature=3.362 | | Etotal =105.837 grad(E)=0.287 E(BOND)=39.066 E(ANGL)=27.516 | | E(DIHE)=6.591 E(IMPR)=38.895 E(VDW )=13.892 E(ELEC)=60.243 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=5.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6348.368 E(kin)=4598.424 temperature=322.603 | | Etotal =-10946.792 grad(E)=28.092 E(BOND)=1590.642 E(ANGL)=1356.466 | | E(DIHE)=2279.156 E(IMPR)=367.487 E(VDW )=570.723 E(ELEC)=-17159.208 | | E(HARM)=0.000 E(CDIH)=11.393 E(NCS )=0.000 E(NOE )=36.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6323.524 E(kin)=4644.800 temperature=325.857 | | Etotal =-10968.325 grad(E)=28.143 E(BOND)=1621.405 E(ANGL)=1340.579 | | E(DIHE)=2277.264 E(IMPR)=337.752 E(VDW )=518.226 E(ELEC)=-17108.398 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=30.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.462 E(kin)=28.960 temperature=2.032 | | Etotal =41.499 grad(E)=0.195 E(BOND)=24.267 E(ANGL)=18.203 | | E(DIHE)=6.784 E(IMPR)=11.985 E(VDW )=33.238 E(ELEC)=71.655 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=4.982 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6215.916 E(kin)=4664.613 temperature=327.247 | | Etotal =-10880.529 grad(E)=28.309 E(BOND)=1626.723 E(ANGL)=1354.581 | | E(DIHE)=2272.563 E(IMPR)=347.130 E(VDW )=468.551 E(ELEC)=-16996.308 | | E(HARM)=0.000 E(CDIH)=13.575 E(NCS )=0.000 E(NOE )=32.656 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.490 E(kin)=44.272 temperature=3.106 | | Etotal =119.037 grad(E)=0.296 E(BOND)=32.951 E(ANGL)=27.208 | | E(DIHE)=8.175 E(IMPR)=30.268 E(VDW )=55.826 E(ELEC)=130.177 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=5.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6408.012 E(kin)=4609.657 temperature=323.391 | | Etotal =-11017.669 grad(E)=28.028 E(BOND)=1575.517 E(ANGL)=1328.729 | | E(DIHE)=2269.509 E(IMPR)=332.281 E(VDW )=617.646 E(ELEC)=-17195.275 | | E(HARM)=0.000 E(CDIH)=22.562 E(NCS )=0.000 E(NOE )=31.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6379.226 E(kin)=4640.356 temperature=325.545 | | Etotal =-11019.583 grad(E)=28.092 E(BOND)=1619.315 E(ANGL)=1333.339 | | E(DIHE)=2280.122 E(IMPR)=327.169 E(VDW )=564.607 E(ELEC)=-17189.727 | | E(HARM)=0.000 E(CDIH)=13.633 E(NCS )=0.000 E(NOE )=31.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.450 E(kin)=28.264 temperature=1.983 | | Etotal =38.315 grad(E)=0.174 E(BOND)=31.684 E(ANGL)=19.250 | | E(DIHE)=6.737 E(IMPR)=10.393 E(VDW )=28.337 E(ELEC)=36.180 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=4.140 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6270.353 E(kin)=4656.528 temperature=326.679 | | Etotal =-10926.880 grad(E)=28.237 E(BOND)=1624.254 E(ANGL)=1347.500 | | E(DIHE)=2275.083 E(IMPR)=340.476 E(VDW )=500.569 E(ELEC)=-17060.781 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=32.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.007 E(kin)=41.276 temperature=2.896 | | Etotal =119.301 grad(E)=0.281 E(BOND)=32.721 E(ANGL)=26.783 | | E(DIHE)=8.508 E(IMPR)=27.117 E(VDW )=66.300 E(ELEC)=141.588 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=5.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6521.530 E(kin)=4682.863 temperature=328.527 | | Etotal =-11204.393 grad(E)=27.827 E(BOND)=1568.233 E(ANGL)=1307.611 | | E(DIHE)=2247.177 E(IMPR)=338.519 E(VDW )=588.964 E(ELEC)=-17294.857 | | E(HARM)=0.000 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=30.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6500.898 E(kin)=4648.272 temperature=326.100 | | Etotal =-11149.170 grad(E)=27.911 E(BOND)=1610.381 E(ANGL)=1325.192 | | E(DIHE)=2263.317 E(IMPR)=338.528 E(VDW )=590.205 E(ELEC)=-17321.869 | | E(HARM)=0.000 E(CDIH)=11.088 E(NCS )=0.000 E(NOE )=33.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.301 E(kin)=36.506 temperature=2.561 | | Etotal =51.059 grad(E)=0.182 E(BOND)=33.049 E(ANGL)=17.870 | | E(DIHE)=12.177 E(IMPR)=14.676 E(VDW )=29.919 E(ELEC)=37.558 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=3.887 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6327.989 E(kin)=4654.464 temperature=326.535 | | Etotal =-10982.453 grad(E)=28.155 E(BOND)=1620.786 E(ANGL)=1341.923 | | E(DIHE)=2272.142 E(IMPR)=339.989 E(VDW )=522.978 E(ELEC)=-17126.053 | | E(HARM)=0.000 E(CDIH)=12.968 E(NCS )=0.000 E(NOE )=32.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.874 E(kin)=40.296 temperature=2.827 | | Etotal =143.497 grad(E)=0.296 E(BOND)=33.349 E(ANGL)=26.667 | | E(DIHE)=10.831 E(IMPR)=24.618 E(VDW )=70.902 E(ELEC)=167.837 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=4.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : -0.03835 0.00730 0.00738 ang. mom. [amu A/ps] : 120101.42368 85030.09700-204213.07445 kin. ener. [Kcal/mol] : 0.45106 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-6731.953 E(kin)=4327.533 temperature=303.599 | | Etotal =-11059.487 grad(E)=28.080 E(BOND)=1541.428 E(ANGL)=1347.783 | | E(DIHE)=2247.177 E(IMPR)=470.058 E(VDW )=588.964 E(ELEC)=-17294.857 | | E(HARM)=0.000 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=30.740 | | 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 597081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7217.695 E(kin)=4327.198 temperature=303.575 | | Etotal =-11544.894 grad(E)=27.001 E(BOND)=1496.549 E(ANGL)=1262.167 | | E(DIHE)=2264.905 E(IMPR)=310.407 E(VDW )=633.072 E(ELEC)=-17562.221 | | E(HARM)=0.000 E(CDIH)=16.237 E(NCS )=0.000 E(NOE )=33.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7044.360 E(kin)=4335.536 temperature=304.160 | | Etotal =-11379.897 grad(E)=27.255 E(BOND)=1556.354 E(ANGL)=1269.729 | | E(DIHE)=2270.943 E(IMPR)=352.172 E(VDW )=572.707 E(ELEC)=-17449.791 | | E(HARM)=0.000 E(CDIH)=13.991 E(NCS )=0.000 E(NOE )=33.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.185 E(kin)=43.146 temperature=3.027 | | Etotal =110.946 grad(E)=0.280 E(BOND)=39.058 E(ANGL)=31.434 | | E(DIHE)=7.973 E(IMPR)=33.897 E(VDW )=29.975 E(ELEC)=78.993 | | E(HARM)=0.000 E(CDIH)=3.360 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 598333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7228.631 E(kin)=4284.799 temperature=300.601 | | Etotal =-11513.430 grad(E)=26.869 E(BOND)=1497.916 E(ANGL)=1223.943 | | E(DIHE)=2299.222 E(IMPR)=322.311 E(VDW )=693.563 E(ELEC)=-17613.377 | | E(HARM)=0.000 E(CDIH)=17.864 E(NCS )=0.000 E(NOE )=45.128 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7246.504 E(kin)=4276.301 temperature=300.005 | | Etotal =-11522.804 grad(E)=26.990 E(BOND)=1545.584 E(ANGL)=1233.149 | | E(DIHE)=2281.519 E(IMPR)=320.365 E(VDW )=685.793 E(ELEC)=-17639.937 | | E(HARM)=0.000 E(CDIH)=13.483 E(NCS )=0.000 E(NOE )=37.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.402 E(kin)=29.110 temperature=2.042 | | Etotal =30.515 grad(E)=0.259 E(BOND)=36.940 E(ANGL)=23.148 | | E(DIHE)=10.696 E(IMPR)=10.099 E(VDW )=15.414 E(ELEC)=33.537 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=4.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7145.432 E(kin)=4305.918 temperature=302.082 | | Etotal =-11451.350 grad(E)=27.123 E(BOND)=1550.969 E(ANGL)=1251.439 | | E(DIHE)=2276.231 E(IMPR)=336.268 E(VDW )=629.250 E(ELEC)=-17544.864 | | E(HARM)=0.000 E(CDIH)=13.737 E(NCS )=0.000 E(NOE )=35.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.365 E(kin)=47.241 temperature=3.314 | | Etotal =108.285 grad(E)=0.300 E(BOND)=38.393 E(ANGL)=33.113 | | E(DIHE)=10.814 E(IMPR)=29.638 E(VDW )=61.361 E(ELEC)=112.788 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=4.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7349.147 E(kin)=4308.843 temperature=302.288 | | Etotal =-11657.991 grad(E)=26.513 E(BOND)=1482.240 E(ANGL)=1231.362 | | E(DIHE)=2274.732 E(IMPR)=317.075 E(VDW )=570.717 E(ELEC)=-17569.633 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=27.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7265.704 E(kin)=4291.111 temperature=301.044 | | Etotal =-11556.815 grad(E)=26.976 E(BOND)=1550.651 E(ANGL)=1236.297 | | E(DIHE)=2281.674 E(IMPR)=318.527 E(VDW )=617.020 E(ELEC)=-17610.603 | | E(HARM)=0.000 E(CDIH)=14.793 E(NCS )=0.000 E(NOE )=34.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.272 E(kin)=27.352 temperature=1.919 | | Etotal =54.876 grad(E)=0.257 E(BOND)=33.251 E(ANGL)=22.354 | | E(DIHE)=6.375 E(IMPR)=12.807 E(VDW )=46.671 E(ELEC)=37.778 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=3.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7185.523 E(kin)=4300.983 temperature=301.736 | | Etotal =-11486.505 grad(E)=27.074 E(BOND)=1550.863 E(ANGL)=1246.392 | | E(DIHE)=2278.045 E(IMPR)=330.355 E(VDW )=625.173 E(ELEC)=-17566.777 | | E(HARM)=0.000 E(CDIH)=14.089 E(NCS )=0.000 E(NOE )=35.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.066 E(kin)=42.260 temperature=2.965 | | Etotal =106.267 grad(E)=0.295 E(BOND)=36.760 E(ANGL)=30.798 | | E(DIHE)=9.904 E(IMPR)=26.650 E(VDW )=57.179 E(ELEC)=99.584 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=4.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7411.733 E(kin)=4275.697 temperature=299.962 | | Etotal =-11687.430 grad(E)=26.740 E(BOND)=1513.046 E(ANGL)=1199.274 | | E(DIHE)=2271.354 E(IMPR)=294.376 E(VDW )=649.917 E(ELEC)=-17664.433 | | E(HARM)=0.000 E(CDIH)=13.180 E(NCS )=0.000 E(NOE )=35.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7390.282 E(kin)=4283.719 temperature=300.525 | | Etotal =-11674.000 grad(E)=26.783 E(BOND)=1534.080 E(ANGL)=1217.301 | | E(DIHE)=2277.533 E(IMPR)=302.100 E(VDW )=597.222 E(ELEC)=-17649.153 | | E(HARM)=0.000 E(CDIH)=12.593 E(NCS )=0.000 E(NOE )=34.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.249 E(kin)=21.475 temperature=1.507 | | Etotal =25.999 grad(E)=0.158 E(BOND)=42.752 E(ANGL)=24.363 | | E(DIHE)=6.927 E(IMPR)=15.074 E(VDW )=52.588 E(ELEC)=67.964 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=4.733 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7236.712 E(kin)=4296.667 temperature=301.433 | | Etotal =-11533.379 grad(E)=27.001 E(BOND)=1546.667 E(ANGL)=1239.119 | | E(DIHE)=2277.917 E(IMPR)=323.291 E(VDW )=618.185 E(ELEC)=-17587.371 | | E(HARM)=0.000 E(CDIH)=13.715 E(NCS )=0.000 E(NOE )=35.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.743 E(kin)=38.866 temperature=2.727 | | Etotal =123.410 grad(E)=0.296 E(BOND)=39.028 E(ANGL)=31.913 | | E(DIHE)=9.253 E(IMPR)=27.188 E(VDW )=57.358 E(ELEC)=99.322 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=4.398 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : -0.00190 0.02326 0.04468 ang. mom. [amu A/ps] : 236040.25692 163765.77004 90116.13402 kin. ener. [Kcal/mol] : 0.72602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-7689.999 E(kin)=3892.608 temperature=273.086 | | Etotal =-11582.607 grad(E)=26.984 E(BOND)=1486.452 E(ANGL)=1239.556 | | E(DIHE)=2271.354 E(IMPR)=385.511 E(VDW )=649.917 E(ELEC)=-17664.433 | | E(HARM)=0.000 E(CDIH)=13.180 E(NCS )=0.000 E(NOE )=35.856 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8076.894 E(kin)=3991.549 temperature=280.028 | | Etotal =-12068.443 grad(E)=25.677 E(BOND)=1429.094 E(ANGL)=1132.559 | | E(DIHE)=2275.447 E(IMPR)=289.988 E(VDW )=549.986 E(ELEC)=-17782.564 | | E(HARM)=0.000 E(CDIH)=10.261 E(NCS )=0.000 E(NOE )=26.786 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7905.046 E(kin)=3968.625 temperature=278.419 | | Etotal =-11873.671 grad(E)=26.203 E(BOND)=1494.294 E(ANGL)=1170.718 | | E(DIHE)=2270.317 E(IMPR)=307.603 E(VDW )=557.753 E(ELEC)=-17718.045 | | E(HARM)=0.000 E(CDIH)=9.831 E(NCS )=0.000 E(NOE )=33.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.098 E(kin)=29.646 temperature=2.080 | | Etotal =115.080 grad(E)=0.317 E(BOND)=38.617 E(ANGL)=32.338 | | E(DIHE)=4.974 E(IMPR)=21.538 E(VDW )=48.823 E(ELEC)=42.341 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8193.974 E(kin)=3961.303 temperature=277.906 | | Etotal =-12155.278 grad(E)=25.462 E(BOND)=1430.612 E(ANGL)=1109.191 | | E(DIHE)=2276.634 E(IMPR)=258.967 E(VDW )=707.653 E(ELEC)=-17984.879 | | E(HARM)=0.000 E(CDIH)=8.934 E(NCS )=0.000 E(NOE )=37.608 | | 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)=-8133.395 E(kin)=3933.542 temperature=275.958 | | Etotal =-12066.937 grad(E)=25.899 E(BOND)=1478.183 E(ANGL)=1126.207 | | E(DIHE)=2276.233 E(IMPR)=295.476 E(VDW )=626.289 E(ELEC)=-17915.267 | | E(HARM)=0.000 E(CDIH)=11.565 E(NCS )=0.000 E(NOE )=34.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.714 E(kin)=23.230 temperature=1.630 | | Etotal =35.449 grad(E)=0.243 E(BOND)=44.009 E(ANGL)=23.896 | | E(DIHE)=6.425 E(IMPR)=15.588 E(VDW )=55.708 E(ELEC)=74.437 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=4.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8019.221 E(kin)=3951.083 temperature=277.189 | | Etotal =-11970.304 grad(E)=26.051 E(BOND)=1486.239 E(ANGL)=1148.462 | | E(DIHE)=2273.275 E(IMPR)=301.540 E(VDW )=592.021 E(ELEC)=-17816.656 | | E(HARM)=0.000 E(CDIH)=10.698 E(NCS )=0.000 E(NOE )=34.117 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.618 E(kin)=31.890 temperature=2.237 | | Etotal =128.794 grad(E)=0.321 E(BOND)=42.177 E(ANGL)=36.107 | | E(DIHE)=6.462 E(IMPR)=19.754 E(VDW )=62.593 E(ELEC)=115.719 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=3.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8273.386 E(kin)=3953.861 temperature=277.384 | | Etotal =-12227.247 grad(E)=25.373 E(BOND)=1383.969 E(ANGL)=1122.137 | | E(DIHE)=2288.548 E(IMPR)=279.523 E(VDW )=642.406 E(ELEC)=-17997.809 | | E(HARM)=0.000 E(CDIH)=13.266 E(NCS )=0.000 E(NOE )=40.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8226.678 E(kin)=3929.110 temperature=275.647 | | Etotal =-12155.787 grad(E)=25.766 E(BOND)=1469.807 E(ANGL)=1123.172 | | E(DIHE)=2287.246 E(IMPR)=292.404 E(VDW )=695.517 E(ELEC)=-18070.327 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=36.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.535 E(kin)=30.686 temperature=2.153 | | Etotal =45.269 grad(E)=0.327 E(BOND)=42.120 E(ANGL)=26.189 | | E(DIHE)=5.760 E(IMPR)=15.117 E(VDW )=18.491 E(ELEC)=51.293 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=2.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8088.373 E(kin)=3943.759 temperature=276.675 | | Etotal =-12032.132 grad(E)=25.956 E(BOND)=1480.761 E(ANGL)=1140.032 | | E(DIHE)=2277.932 E(IMPR)=298.494 E(VDW )=626.520 E(ELEC)=-17901.213 | | E(HARM)=0.000 E(CDIH)=10.573 E(NCS )=0.000 E(NOE )=34.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.774 E(kin)=33.153 temperature=2.326 | | Etotal =139.237 grad(E)=0.350 E(BOND)=42.864 E(ANGL)=35.212 | | E(DIHE)=9.070 E(IMPR)=18.838 E(VDW )=71.457 E(ELEC)=155.255 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=3.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8260.090 E(kin)=3949.491 temperature=277.077 | | Etotal =-12209.581 grad(E)=25.957 E(BOND)=1446.464 E(ANGL)=1134.234 | | E(DIHE)=2275.161 E(IMPR)=300.254 E(VDW )=821.034 E(ELEC)=-18227.429 | | E(HARM)=0.000 E(CDIH)=12.345 E(NCS )=0.000 E(NOE )=28.356 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8273.740 E(kin)=3919.675 temperature=274.985 | | Etotal =-12193.415 grad(E)=25.687 E(BOND)=1474.108 E(ANGL)=1121.458 | | E(DIHE)=2275.280 E(IMPR)=297.566 E(VDW )=724.100 E(ELEC)=-18132.295 | | E(HARM)=0.000 E(CDIH)=11.663 E(NCS )=0.000 E(NOE )=34.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.398 E(kin)=26.816 temperature=1.881 | | Etotal =31.191 grad(E)=0.323 E(BOND)=41.219 E(ANGL)=19.873 | | E(DIHE)=7.359 E(IMPR)=15.157 E(VDW )=61.376 E(ELEC)=73.438 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=6.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8134.715 E(kin)=3937.738 temperature=276.253 | | Etotal =-12072.453 grad(E)=25.889 E(BOND)=1479.098 E(ANGL)=1135.389 | | E(DIHE)=2277.269 E(IMPR)=298.262 E(VDW )=650.915 E(ELEC)=-17958.983 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=34.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.681 E(kin)=33.360 temperature=2.340 | | Etotal =140.217 grad(E)=0.362 E(BOND)=42.556 E(ANGL)=33.066 | | E(DIHE)=8.750 E(IMPR)=17.993 E(VDW )=80.974 E(ELEC)=171.577 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=4.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : 0.03551 -0.00333 -0.02893 ang. mom. [amu A/ps] :-145984.25909 7340.91145 116047.18365 kin. ener. [Kcal/mol] : 0.60252 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-8548.471 E(kin)=3557.847 temperature=249.601 | | Etotal =-12106.319 grad(E)=26.432 E(BOND)=1420.967 E(ANGL)=1171.912 | | E(DIHE)=2275.161 E(IMPR)=391.336 E(VDW )=821.034 E(ELEC)=-18227.429 | | E(HARM)=0.000 E(CDIH)=12.345 E(NCS )=0.000 E(NOE )=28.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8965.084 E(kin)=3629.927 temperature=254.658 | | Etotal =-12595.010 grad(E)=25.039 E(BOND)=1319.465 E(ANGL)=1063.516 | | E(DIHE)=2272.537 E(IMPR)=290.166 E(VDW )=641.650 E(ELEC)=-18233.395 | | E(HARM)=0.000 E(CDIH)=13.939 E(NCS )=0.000 E(NOE )=37.110 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8803.384 E(kin)=3615.641 temperature=253.656 | | Etotal =-12419.025 grad(E)=25.569 E(BOND)=1422.956 E(ANGL)=1078.537 | | E(DIHE)=2269.456 E(IMPR)=305.975 E(VDW )=720.639 E(ELEC)=-18266.219 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=35.796 | | 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)=131.684 E(kin)=33.284 temperature=2.335 | | Etotal =115.862 grad(E)=0.287 E(BOND)=44.410 E(ANGL)=27.112 | | E(DIHE)=5.549 E(IMPR)=23.515 E(VDW )=73.534 E(ELEC)=36.895 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=2.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9059.800 E(kin)=3630.477 temperature=254.697 | | Etotal =-12690.277 grad(E)=24.555 E(BOND)=1349.094 E(ANGL)=1053.469 | | E(DIHE)=2283.986 E(IMPR)=264.697 E(VDW )=764.586 E(ELEC)=-18448.340 | | E(HARM)=0.000 E(CDIH)=15.057 E(NCS )=0.000 E(NOE )=27.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9004.037 E(kin)=3574.502 temperature=250.770 | | Etotal =-12578.539 grad(E)=25.177 E(BOND)=1389.148 E(ANGL)=1061.299 | | E(DIHE)=2282.881 E(IMPR)=283.802 E(VDW )=718.444 E(ELEC)=-18352.732 | | E(HARM)=0.000 E(CDIH)=10.303 E(NCS )=0.000 E(NOE )=28.316 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.911 E(kin)=31.665 temperature=2.221 | | Etotal =41.026 grad(E)=0.295 E(BOND)=37.436 E(ANGL)=20.136 | | E(DIHE)=6.655 E(IMPR)=9.083 E(VDW )=32.227 E(ELEC)=46.728 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=2.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8903.711 E(kin)=3595.071 temperature=252.213 | | Etotal =-12498.782 grad(E)=25.373 E(BOND)=1406.052 E(ANGL)=1069.918 | | E(DIHE)=2276.168 E(IMPR)=294.888 E(VDW )=719.542 E(ELEC)=-18309.475 | | E(HARM)=0.000 E(CDIH)=12.068 E(NCS )=0.000 E(NOE )=32.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.601 E(kin)=38.450 temperature=2.697 | | Etotal =117.961 grad(E)=0.351 E(BOND)=44.414 E(ANGL)=25.388 | | E(DIHE)=9.089 E(IMPR)=20.991 E(VDW )=56.781 E(ELEC)=60.361 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=4.668 | | 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 607685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9117.815 E(kin)=3569.465 temperature=250.416 | | Etotal =-12687.280 grad(E)=24.778 E(BOND)=1360.116 E(ANGL)=1032.838 | | E(DIHE)=2284.201 E(IMPR)=253.636 E(VDW )=748.210 E(ELEC)=-18409.904 | | E(HARM)=0.000 E(CDIH)=9.960 E(NCS )=0.000 E(NOE )=33.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9099.633 E(kin)=3569.477 temperature=250.417 | | Etotal =-12669.110 grad(E)=25.018 E(BOND)=1385.338 E(ANGL)=1051.079 | | E(DIHE)=2288.193 E(IMPR)=270.345 E(VDW )=743.353 E(ELEC)=-18453.384 | | E(HARM)=0.000 E(CDIH)=11.180 E(NCS )=0.000 E(NOE )=34.786 | | 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)=20.011 E(kin)=21.151 temperature=1.484 | | Etotal =25.328 grad(E)=0.168 E(BOND)=37.801 E(ANGL)=23.015 | | E(DIHE)=3.553 E(IMPR)=10.314 E(VDW )=28.407 E(ELEC)=42.023 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=3.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8969.018 E(kin)=3586.540 temperature=251.614 | | Etotal =-12555.558 grad(E)=25.255 E(BOND)=1399.148 E(ANGL)=1063.639 | | E(DIHE)=2280.177 E(IMPR)=286.707 E(VDW )=727.479 E(ELEC)=-18357.445 | | E(HARM)=0.000 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=32.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.898 E(kin)=35.781 temperature=2.510 | | Etotal =126.243 grad(E)=0.346 E(BOND)=43.436 E(ANGL)=26.175 | | E(DIHE)=9.561 E(IMPR)=21.519 E(VDW )=50.442 E(ELEC)=87.292 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=4.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9130.764 E(kin)=3563.242 temperature=249.980 | | Etotal =-12694.005 grad(E)=24.963 E(BOND)=1383.091 E(ANGL)=1036.999 | | E(DIHE)=2281.158 E(IMPR)=263.136 E(VDW )=818.805 E(ELEC)=-18528.744 | | E(HARM)=0.000 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=37.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9107.776 E(kin)=3565.577 temperature=250.144 | | Etotal =-12673.353 grad(E)=25.038 E(BOND)=1389.561 E(ANGL)=1032.648 | | E(DIHE)=2286.774 E(IMPR)=261.227 E(VDW )=790.728 E(ELEC)=-18476.878 | | E(HARM)=0.000 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=32.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.733 E(kin)=18.542 temperature=1.301 | | Etotal =21.010 grad(E)=0.146 E(BOND)=37.432 E(ANGL)=16.145 | | E(DIHE)=5.287 E(IMPR)=8.422 E(VDW )=26.390 E(ELEC)=47.021 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=2.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9003.708 E(kin)=3581.299 temperature=251.247 | | Etotal =-12585.007 grad(E)=25.200 E(BOND)=1396.751 E(ANGL)=1055.891 | | E(DIHE)=2281.826 E(IMPR)=280.337 E(VDW )=743.291 E(ELEC)=-18387.303 | | E(HARM)=0.000 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=32.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.995 E(kin)=33.594 temperature=2.357 | | Etotal =121.099 grad(E)=0.322 E(BOND)=42.220 E(ANGL)=27.552 | | E(DIHE)=9.149 E(IMPR)=22.063 E(VDW )=53.221 E(ELEC)=94.563 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=4.050 | | 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] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : 0.03425 -0.01175 -0.00821 ang. mom. [amu A/ps] : -41778.69590 15076.59441 -40967.76866 kin. ener. [Kcal/mol] : 0.39392 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-9359.666 E(kin)=3243.764 temperature=227.567 | | Etotal =-12603.430 grad(E)=25.793 E(BOND)=1360.087 E(ANGL)=1072.263 | | E(DIHE)=2281.158 E(IMPR)=341.453 E(VDW )=818.805 E(ELEC)=-18528.744 | | E(HARM)=0.000 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=37.551 | | 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 612730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9896.571 E(kin)=3202.771 temperature=224.691 | | Etotal =-13099.342 grad(E)=24.271 E(BOND)=1334.459 E(ANGL)=947.018 | | E(DIHE)=2299.812 E(IMPR)=264.388 E(VDW )=829.382 E(ELEC)=-18810.263 | | E(HARM)=0.000 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=27.537 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9679.586 E(kin)=3271.401 temperature=229.506 | | Etotal =-12950.986 grad(E)=24.462 E(BOND)=1318.462 E(ANGL)=978.262 | | E(DIHE)=2297.213 E(IMPR)=268.933 E(VDW )=788.778 E(ELEC)=-18643.699 | | E(HARM)=0.000 E(CDIH)=9.870 E(NCS )=0.000 E(NOE )=31.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.496 E(kin)=31.633 temperature=2.219 | | Etotal =136.284 grad(E)=0.407 E(BOND)=29.528 E(ANGL)=37.651 | | E(DIHE)=6.343 E(IMPR)=11.401 E(VDW )=21.832 E(ELEC)=75.575 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=4.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9888.501 E(kin)=3248.987 temperature=227.933 | | Etotal =-13137.488 grad(E)=23.897 E(BOND)=1319.560 E(ANGL)=936.467 | | E(DIHE)=2290.919 E(IMPR)=263.616 E(VDW )=909.397 E(ELEC)=-18900.498 | | E(HARM)=0.000 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=32.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9903.230 E(kin)=3206.689 temperature=224.966 | | Etotal =-13109.918 grad(E)=24.073 E(BOND)=1309.932 E(ANGL)=961.251 | | E(DIHE)=2289.484 E(IMPR)=254.879 E(VDW )=877.373 E(ELEC)=-18847.049 | | E(HARM)=0.000 E(CDIH)=9.032 E(NCS )=0.000 E(NOE )=35.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.390 E(kin)=27.024 temperature=1.896 | | Etotal =27.094 grad(E)=0.199 E(BOND)=25.372 E(ANGL)=15.197 | | E(DIHE)=4.521 E(IMPR)=12.153 E(VDW )=28.833 E(ELEC)=30.806 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=4.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9791.408 E(kin)=3239.045 temperature=227.236 | | Etotal =-13030.452 grad(E)=24.268 E(BOND)=1314.197 E(ANGL)=969.756 | | E(DIHE)=2293.348 E(IMPR)=261.906 E(VDW )=833.076 E(ELEC)=-18745.374 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=33.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.526 E(kin)=43.731 temperature=3.068 | | Etotal =126.367 grad(E)=0.375 E(BOND)=27.857 E(ANGL)=29.944 | | E(DIHE)=6.728 E(IMPR)=13.719 E(VDW )=51.150 E(ELEC)=116.911 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=4.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9989.494 E(kin)=3232.971 temperature=226.810 | | Etotal =-13222.465 grad(E)=23.521 E(BOND)=1304.878 E(ANGL)=945.635 | | E(DIHE)=2296.255 E(IMPR)=244.541 E(VDW )=905.825 E(ELEC)=-18966.046 | | E(HARM)=0.000 E(CDIH)=15.342 E(NCS )=0.000 E(NOE )=31.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9937.798 E(kin)=3218.828 temperature=225.817 | | Etotal =-13156.626 grad(E)=24.002 E(BOND)=1298.394 E(ANGL)=944.399 | | E(DIHE)=2294.115 E(IMPR)=261.384 E(VDW )=884.292 E(ELEC)=-18883.976 | | E(HARM)=0.000 E(CDIH)=11.266 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 50 steps ----------------------- | E(kin)+E(total)=35.326 E(kin)=24.988 temperature=1.753 | | Etotal =42.945 grad(E)=0.233 E(BOND)=27.876 E(ANGL)=14.132 | | E(DIHE)=6.060 E(IMPR)=9.946 E(VDW )=19.110 E(ELEC)=46.619 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=2.719 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9840.204 E(kin)=3232.306 temperature=226.763 | | Etotal =-13072.510 grad(E)=24.179 E(BOND)=1308.930 E(ANGL)=961.304 | | E(DIHE)=2293.604 E(IMPR)=261.732 E(VDW )=850.148 E(ELEC)=-18791.575 | | E(HARM)=0.000 E(CDIH)=10.056 E(NCS )=0.000 E(NOE )=33.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.381 E(kin)=39.672 temperature=2.783 | | Etotal =121.648 grad(E)=0.357 E(BOND)=28.842 E(ANGL)=28.411 | | E(DIHE)=6.523 E(IMPR)=12.590 E(VDW )=49.486 E(ELEC)=118.767 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9959.771 E(kin)=3163.080 temperature=221.906 | | Etotal =-13122.851 grad(E)=24.183 E(BOND)=1321.052 E(ANGL)=994.804 | | E(DIHE)=2285.378 E(IMPR)=258.429 E(VDW )=925.461 E(ELEC)=-18949.911 | | E(HARM)=0.000 E(CDIH)=11.694 E(NCS )=0.000 E(NOE )=30.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9987.099 E(kin)=3202.985 temperature=224.706 | | Etotal =-13190.084 grad(E)=23.904 E(BOND)=1293.345 E(ANGL)=953.090 | | E(DIHE)=2291.758 E(IMPR)=257.806 E(VDW )=897.264 E(ELEC)=-18925.367 | | E(HARM)=0.000 E(CDIH)=11.695 E(NCS )=0.000 E(NOE )=30.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.630 E(kin)=26.729 temperature=1.875 | | Etotal =28.725 grad(E)=0.213 E(BOND)=28.709 E(ANGL)=19.125 | | E(DIHE)=6.205 E(IMPR)=7.451 E(VDW )=27.784 E(ELEC)=26.528 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=3.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9876.928 E(kin)=3224.975 temperature=226.249 | | Etotal =-13101.904 grad(E)=24.110 E(BOND)=1305.033 E(ANGL)=959.251 | | E(DIHE)=2293.142 E(IMPR)=260.750 E(VDW )=861.927 E(ELEC)=-18825.023 | | E(HARM)=0.000 E(CDIH)=10.466 E(NCS )=0.000 E(NOE )=32.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.672 E(kin)=38.990 temperature=2.735 | | Etotal =117.885 grad(E)=0.348 E(BOND)=29.589 E(ANGL)=26.636 | | E(DIHE)=6.495 E(IMPR)=11.647 E(VDW )=49.456 E(ELEC)=118.791 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=4.353 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : -0.00311 -0.00024 0.00816 ang. mom. [amu A/ps] : -42698.02289 -84370.39814 -28308.79160 kin. ener. [Kcal/mol] : 0.02182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-10252.519 E(kin)=2841.268 temperature=199.330 | | Etotal =-13093.787 grad(E)=24.338 E(BOND)=1300.183 E(ANGL)=1028.062 | | E(DIHE)=2285.378 E(IMPR)=275.105 E(VDW )=925.461 E(ELEC)=-18949.911 | | E(HARM)=0.000 E(CDIH)=11.694 E(NCS )=0.000 E(NOE )=30.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10738.732 E(kin)=2794.152 temperature=196.024 | | Etotal =-13532.884 grad(E)=23.426 E(BOND)=1253.974 E(ANGL)=920.370 | | E(DIHE)=2278.920 E(IMPR)=250.149 E(VDW )=875.988 E(ELEC)=-19159.120 | | E(HARM)=0.000 E(CDIH)=12.204 E(NCS )=0.000 E(NOE )=34.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10550.897 E(kin)=2909.377 temperature=204.108 | | Etotal =-13460.274 grad(E)=23.209 E(BOND)=1233.105 E(ANGL)=891.888 | | E(DIHE)=2279.779 E(IMPR)=251.694 E(VDW )=894.345 E(ELEC)=-19054.432 | | E(HARM)=0.000 E(CDIH)=10.922 E(NCS )=0.000 E(NOE )=32.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.511 E(kin)=36.729 temperature=2.577 | | Etotal =125.650 grad(E)=0.443 E(BOND)=31.757 E(ANGL)=27.970 | | E(DIHE)=4.872 E(IMPR)=13.647 E(VDW )=29.369 E(ELEC)=58.069 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=3.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10775.129 E(kin)=2853.836 temperature=200.211 | | Etotal =-13628.965 grad(E)=22.673 E(BOND)=1229.565 E(ANGL)=873.574 | | E(DIHE)=2287.255 E(IMPR)=254.021 E(VDW )=897.902 E(ELEC)=-19209.463 | | E(HARM)=0.000 E(CDIH)=7.693 E(NCS )=0.000 E(NOE )=30.488 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10753.161 E(kin)=2855.913 temperature=200.357 | | Etotal =-13609.074 grad(E)=22.845 E(BOND)=1210.151 E(ANGL)=867.965 | | E(DIHE)=2281.618 E(IMPR)=256.604 E(VDW )=862.992 E(ELEC)=-19130.530 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=32.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.567 E(kin)=20.552 temperature=1.442 | | Etotal =26.945 grad(E)=0.280 E(BOND)=26.209 E(ANGL)=18.724 | | E(DIHE)=2.976 E(IMPR)=8.961 E(VDW )=21.873 E(ELEC)=40.348 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10652.029 E(kin)=2882.645 temperature=202.232 | | Etotal =-13534.674 grad(E)=23.027 E(BOND)=1221.628 E(ANGL)=879.927 | | E(DIHE)=2280.699 E(IMPR)=254.149 E(VDW )=878.668 E(ELEC)=-19092.481 | | E(HARM)=0.000 E(CDIH)=10.030 E(NCS )=0.000 E(NOE )=32.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.263 E(kin)=40.004 temperature=2.806 | | Etotal =117.441 grad(E)=0.413 E(BOND)=31.296 E(ANGL)=26.637 | | E(DIHE)=4.140 E(IMPR)=11.802 E(VDW )=30.269 E(ELEC)=62.831 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10811.323 E(kin)=2860.102 temperature=200.651 | | Etotal =-13671.425 grad(E)=22.764 E(BOND)=1231.555 E(ANGL)=865.507 | | E(DIHE)=2270.267 E(IMPR)=259.095 E(VDW )=940.112 E(ELEC)=-19278.804 | | E(HARM)=0.000 E(CDIH)=7.920 E(NCS )=0.000 E(NOE )=32.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10779.660 E(kin)=2855.318 temperature=200.315 | | Etotal =-13634.978 grad(E)=22.774 E(BOND)=1211.767 E(ANGL)=888.091 | | E(DIHE)=2273.591 E(IMPR)=248.523 E(VDW )=930.218 E(ELEC)=-19230.654 | | E(HARM)=0.000 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=34.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.862 E(kin)=18.271 temperature=1.282 | | Etotal =28.275 grad(E)=0.158 E(BOND)=25.603 E(ANGL)=17.179 | | E(DIHE)=7.288 E(IMPR)=9.379 E(VDW )=20.129 E(ELEC)=47.157 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=3.738 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10694.573 E(kin)=2873.536 temperature=201.593 | | Etotal =-13568.109 grad(E)=22.943 E(BOND)=1218.341 E(ANGL)=882.648 | | E(DIHE)=2278.329 E(IMPR)=252.274 E(VDW )=895.852 E(ELEC)=-19138.539 | | E(HARM)=0.000 E(CDIH)=9.748 E(NCS )=0.000 E(NOE )=33.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.213 E(kin)=36.662 temperature=2.572 | | Etotal =108.153 grad(E)=0.369 E(BOND)=29.884 E(ANGL)=24.212 | | E(DIHE)=6.353 E(IMPR)=11.367 E(VDW )=36.557 E(ELEC)=87.268 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=3.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10891.706 E(kin)=2872.088 temperature=201.492 | | Etotal =-13763.794 grad(E)=22.575 E(BOND)=1220.396 E(ANGL)=864.263 | | E(DIHE)=2275.854 E(IMPR)=251.483 E(VDW )=996.984 E(ELEC)=-19417.041 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=35.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10850.097 E(kin)=2860.945 temperature=200.710 | | Etotal =-13711.042 grad(E)=22.674 E(BOND)=1206.165 E(ANGL)=864.413 | | E(DIHE)=2273.553 E(IMPR)=252.063 E(VDW )=964.935 E(ELEC)=-19314.313 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=33.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.787 E(kin)=18.953 temperature=1.330 | | Etotal =31.725 grad(E)=0.174 E(BOND)=28.824 E(ANGL)=10.829 | | E(DIHE)=1.807 E(IMPR)=6.928 E(VDW )=14.316 E(ELEC)=48.734 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=2.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10733.454 E(kin)=2870.388 temperature=201.373 | | Etotal =-13603.842 grad(E)=22.876 E(BOND)=1215.297 E(ANGL)=878.090 | | E(DIHE)=2277.135 E(IMPR)=252.221 E(VDW )=913.122 E(ELEC)=-19182.482 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=33.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.949 E(kin)=33.580 temperature=2.356 | | Etotal =113.380 grad(E)=0.351 E(BOND)=30.089 E(ANGL)=23.050 | | E(DIHE)=5.947 E(IMPR)=10.437 E(VDW )=44.140 E(ELEC)=109.994 | | E(HARM)=0.000 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=3.686 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : 0.01067 0.00242 0.00073 ang. mom. [amu A/ps] : 37405.73617 26331.80355 -54743.44271 kin. ener. [Kcal/mol] : 0.03434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-11301.251 E(kin)=2443.917 temperature=171.453 | | Etotal =-13745.168 grad(E)=22.640 E(BOND)=1201.486 E(ANGL)=895.913 | | E(DIHE)=2275.854 E(IMPR)=257.369 E(VDW )=996.984 E(ELEC)=-19417.041 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=35.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11562.680 E(kin)=2521.949 temperature=176.928 | | Etotal =-14084.628 grad(E)=21.789 E(BOND)=1172.758 E(ANGL)=780.409 | | E(DIHE)=2276.097 E(IMPR)=222.563 E(VDW )=1010.928 E(ELEC)=-19589.525 | | E(HARM)=0.000 E(CDIH)=10.731 E(NCS )=0.000 E(NOE )=31.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11434.112 E(kin)=2528.025 temperature=177.354 | | Etotal =-13962.137 grad(E)=21.817 E(BOND)=1158.388 E(ANGL)=808.527 | | E(DIHE)=2283.335 E(IMPR)=227.851 E(VDW )=991.993 E(ELEC)=-19474.222 | | E(HARM)=0.000 E(CDIH)=9.849 E(NCS )=0.000 E(NOE )=32.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.152 E(kin)=20.106 temperature=1.411 | | Etotal =91.550 grad(E)=0.266 E(BOND)=31.335 E(ANGL)=26.704 | | E(DIHE)=4.932 E(IMPR)=9.454 E(VDW )=13.849 E(ELEC)=62.927 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=4.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11649.356 E(kin)=2490.158 temperature=174.697 | | Etotal =-14139.515 grad(E)=21.333 E(BOND)=1177.746 E(ANGL)=781.140 | | E(DIHE)=2281.199 E(IMPR)=224.465 E(VDW )=994.209 E(ELEC)=-19635.457 | | E(HARM)=0.000 E(CDIH)=10.805 E(NCS )=0.000 E(NOE )=26.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11628.999 E(kin)=2503.794 temperature=175.654 | | Etotal =-14132.793 grad(E)=21.392 E(BOND)=1135.498 E(ANGL)=786.094 | | E(DIHE)=2276.483 E(IMPR)=221.166 E(VDW )=1018.014 E(ELEC)=-19611.999 | | E(HARM)=0.000 E(CDIH)=9.475 E(NCS )=0.000 E(NOE )=32.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.777 E(kin)=21.104 temperature=1.481 | | Etotal =16.900 grad(E)=0.133 E(BOND)=30.610 E(ANGL)=16.974 | | E(DIHE)=5.170 E(IMPR)=8.991 E(VDW )=11.072 E(ELEC)=31.441 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=3.921 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11531.555 E(kin)=2515.910 temperature=176.504 | | Etotal =-14047.465 grad(E)=21.604 E(BOND)=1146.943 E(ANGL)=797.310 | | E(DIHE)=2279.909 E(IMPR)=224.508 E(VDW )=1005.003 E(ELEC)=-19543.110 | | E(HARM)=0.000 E(CDIH)=9.662 E(NCS )=0.000 E(NOE )=32.309 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.506 E(kin)=23.909 temperature=1.677 | | Etotal =107.770 grad(E)=0.299 E(BOND)=33.021 E(ANGL)=25.029 | | E(DIHE)=6.104 E(IMPR)=9.812 E(VDW )=18.068 E(ELEC)=84.970 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=4.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11703.713 E(kin)=2515.153 temperature=176.451 | | Etotal =-14218.866 grad(E)=21.115 E(BOND)=1140.423 E(ANGL)=771.956 | | E(DIHE)=2275.940 E(IMPR)=215.192 E(VDW )=1004.903 E(ELEC)=-19665.615 | | E(HARM)=0.000 E(CDIH)=8.851 E(NCS )=0.000 E(NOE )=29.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11669.881 E(kin)=2501.706 temperature=175.508 | | Etotal =-14171.588 grad(E)=21.290 E(BOND)=1136.766 E(ANGL)=779.997 | | E(DIHE)=2279.856 E(IMPR)=220.797 E(VDW )=989.815 E(ELEC)=-19615.868 | | E(HARM)=0.000 E(CDIH)=8.708 E(NCS )=0.000 E(NOE )=28.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.764 E(kin)=16.917 temperature=1.187 | | Etotal =27.696 grad(E)=0.161 E(BOND)=27.325 E(ANGL)=9.446 | | E(DIHE)=5.256 E(IMPR)=6.534 E(VDW )=12.944 E(ELEC)=40.038 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=3.875 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11577.664 E(kin)=2511.175 temperature=176.172 | | Etotal =-14088.839 grad(E)=21.499 E(BOND)=1143.551 E(ANGL)=791.539 | | E(DIHE)=2279.891 E(IMPR)=223.271 E(VDW )=999.941 E(ELEC)=-19567.363 | | E(HARM)=0.000 E(CDIH)=9.344 E(NCS )=0.000 E(NOE )=30.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.622 E(kin)=22.832 temperature=1.602 | | Etotal =106.875 grad(E)=0.300 E(BOND)=31.604 E(ANGL)=22.671 | | E(DIHE)=5.835 E(IMPR)=9.026 E(VDW )=18.021 E(ELEC)=80.771 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=4.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11728.761 E(kin)=2476.624 temperature=173.748 | | Etotal =-14205.385 grad(E)=21.114 E(BOND)=1166.596 E(ANGL)=779.735 | | E(DIHE)=2283.485 E(IMPR)=203.175 E(VDW )=967.551 E(ELEC)=-19646.069 | | E(HARM)=0.000 E(CDIH)=7.149 E(NCS )=0.000 E(NOE )=32.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11707.957 E(kin)=2496.689 temperature=175.156 | | Etotal =-14204.646 grad(E)=21.191 E(BOND)=1126.549 E(ANGL)=775.510 | | E(DIHE)=2275.146 E(IMPR)=211.713 E(VDW )=983.492 E(ELEC)=-19617.187 | | E(HARM)=0.000 E(CDIH)=9.352 E(NCS )=0.000 E(NOE )=30.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.040 E(kin)=16.492 temperature=1.157 | | Etotal =17.723 grad(E)=0.156 E(BOND)=30.301 E(ANGL)=16.435 | | E(DIHE)=6.142 E(IMPR)=9.492 E(VDW )=11.883 E(ELEC)=24.143 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=1.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11610.237 E(kin)=2507.554 temperature=175.918 | | Etotal =-14117.791 grad(E)=21.422 E(BOND)=1139.300 E(ANGL)=787.532 | | E(DIHE)=2278.705 E(IMPR)=220.382 E(VDW )=995.828 E(ELEC)=-19579.819 | | E(HARM)=0.000 E(CDIH)=9.346 E(NCS )=0.000 E(NOE )=30.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.741 E(kin)=22.323 temperature=1.566 | | Etotal =105.640 grad(E)=0.303 E(BOND)=32.138 E(ANGL)=22.387 | | E(DIHE)=6.260 E(IMPR)=10.425 E(VDW )=18.155 E(ELEC)=74.190 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=3.928 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : 0.01792 -0.01207 0.01670 ang. mom. [amu A/ps] : 45234.16389 -10079.90274 -66353.23021 kin. ener. [Kcal/mol] : 0.21307 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-12030.269 E(kin)=2148.834 temperature=150.752 | | Etotal =-14179.102 grad(E)=21.274 E(BOND)=1157.382 E(ANGL)=808.185 | | E(DIHE)=2283.485 E(IMPR)=210.222 E(VDW )=967.551 E(ELEC)=-19646.069 | | E(HARM)=0.000 E(CDIH)=7.149 E(NCS )=0.000 E(NOE )=32.993 | | 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 628535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12425.111 E(kin)=2173.865 temperature=152.508 | | Etotal =-14598.976 grad(E)=19.655 E(BOND)=1099.539 E(ANGL)=700.035 | | E(DIHE)=2265.077 E(IMPR)=198.333 E(VDW )=985.668 E(ELEC)=-19883.016 | | E(HARM)=0.000 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=26.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12264.248 E(kin)=2186.725 temperature=153.410 | | Etotal =-14450.974 grad(E)=20.165 E(BOND)=1086.015 E(ANGL)=715.751 | | E(DIHE)=2274.718 E(IMPR)=207.143 E(VDW )=979.395 E(ELEC)=-19753.345 | | E(HARM)=0.000 E(CDIH)=8.890 E(NCS )=0.000 E(NOE )=30.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.231 E(kin)=21.644 temperature=1.518 | | Etotal =101.950 grad(E)=0.372 E(BOND)=26.623 E(ANGL)=21.508 | | E(DIHE)=6.293 E(IMPR)=8.384 E(VDW )=6.277 E(ELEC)=68.607 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=2.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12513.364 E(kin)=2142.428 temperature=150.302 | | Etotal =-14655.791 grad(E)=19.415 E(BOND)=1109.586 E(ANGL)=685.590 | | E(DIHE)=2262.634 E(IMPR)=210.774 E(VDW )=1083.641 E(ELEC)=-20044.185 | | E(HARM)=0.000 E(CDIH)=8.461 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12474.072 E(kin)=2147.649 temperature=150.669 | | Etotal =-14621.721 grad(E)=19.683 E(BOND)=1072.769 E(ANGL)=705.914 | | E(DIHE)=2266.863 E(IMPR)=204.966 E(VDW )=1050.442 E(ELEC)=-19958.586 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=27.796 | | 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)=27.262 E(kin)=15.283 temperature=1.072 | | Etotal =30.093 grad(E)=0.215 E(BOND)=24.115 E(ANGL)=15.892 | | E(DIHE)=3.914 E(IMPR)=7.157 E(VDW )=29.833 E(ELEC)=52.088 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=1.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12369.160 E(kin)=2167.187 temperature=152.039 | | Etotal =-14536.347 grad(E)=19.924 E(BOND)=1079.392 E(ANGL)=710.833 | | E(DIHE)=2270.791 E(IMPR)=206.055 E(VDW )=1014.919 E(ELEC)=-19855.966 | | E(HARM)=0.000 E(CDIH)=8.502 E(NCS )=0.000 E(NOE )=29.127 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.658 E(kin)=27.069 temperature=1.899 | | Etotal =113.747 grad(E)=0.388 E(BOND)=26.249 E(ANGL)=19.539 | | E(DIHE)=6.549 E(IMPR)=7.871 E(VDW )=41.552 E(ELEC)=119.336 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=2.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12557.118 E(kin)=2137.237 temperature=149.938 | | Etotal =-14694.355 grad(E)=19.513 E(BOND)=1069.871 E(ANGL)=675.236 | | E(DIHE)=2270.330 E(IMPR)=185.002 E(VDW )=1125.202 E(ELEC)=-20060.237 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=32.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12541.001 E(kin)=2143.665 temperature=150.389 | | Etotal =-14684.666 grad(E)=19.564 E(BOND)=1062.841 E(ANGL)=694.724 | | E(DIHE)=2266.923 E(IMPR)=197.580 E(VDW )=1085.399 E(ELEC)=-20033.055 | | E(HARM)=0.000 E(CDIH)=8.745 E(NCS )=0.000 E(NOE )=32.177 | | 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)=17.424 E(kin)=10.128 temperature=0.711 | | Etotal =17.331 grad(E)=0.092 E(BOND)=23.802 E(ANGL)=14.405 | | E(DIHE)=4.662 E(IMPR)=6.432 E(VDW )=21.958 E(ELEC)=26.818 | | E(HARM)=0.000 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=3.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12426.440 E(kin)=2159.346 temperature=151.489 | | Etotal =-14585.787 grad(E)=19.804 E(BOND)=1073.875 E(ANGL)=705.463 | | E(DIHE)=2269.502 E(IMPR)=203.230 E(VDW )=1038.412 E(ELEC)=-19914.996 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=30.144 | | 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)=136.937 E(kin)=25.410 temperature=1.783 | | Etotal =116.680 grad(E)=0.363 E(BOND)=26.628 E(ANGL)=19.528 | | E(DIHE)=6.258 E(IMPR)=8.429 E(VDW )=49.150 E(ELEC)=129.239 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=3.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12524.594 E(kin)=2137.124 temperature=149.930 | | Etotal =-14661.718 grad(E)=19.934 E(BOND)=1079.074 E(ANGL)=704.119 | | E(DIHE)=2280.041 E(IMPR)=202.412 E(VDW )=1111.674 E(ELEC)=-20082.747 | | E(HARM)=0.000 E(CDIH)=13.787 E(NCS )=0.000 E(NOE )=29.921 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12521.153 E(kin)=2134.565 temperature=149.751 | | Etotal =-14655.718 grad(E)=19.626 E(BOND)=1065.852 E(ANGL)=686.410 | | E(DIHE)=2279.637 E(IMPR)=199.439 E(VDW )=1124.890 E(ELEC)=-20051.836 | | E(HARM)=0.000 E(CDIH)=7.700 E(NCS )=0.000 E(NOE )=32.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.717 E(kin)=13.502 temperature=0.947 | | Etotal =13.271 grad(E)=0.130 E(BOND)=22.560 E(ANGL)=14.824 | | E(DIHE)=3.308 E(IMPR)=6.945 E(VDW )=7.714 E(ELEC)=24.760 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=1.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12450.119 E(kin)=2153.151 temperature=151.055 | | Etotal =-14603.270 grad(E)=19.760 E(BOND)=1071.869 E(ANGL)=700.700 | | E(DIHE)=2272.035 E(IMPR)=202.282 E(VDW )=1060.032 E(ELEC)=-19949.206 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=30.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.670 E(kin)=25.396 temperature=1.782 | | Etotal =105.696 grad(E)=0.330 E(BOND)=25.906 E(ANGL)=20.224 | | E(DIHE)=7.167 E(IMPR)=8.249 E(VDW )=56.823 E(ELEC)=127.245 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=3.039 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : 0.01701 0.00267 0.01256 ang. mom. [amu A/ps] : -73662.73847 39099.40750 134877.06085 kin. ener. [Kcal/mol] : 0.12986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-12816.258 E(kin)=1813.855 temperature=127.251 | | Etotal =-14630.114 grad(E)=20.128 E(BOND)=1079.074 E(ANGL)=731.244 | | E(DIHE)=2280.041 E(IMPR)=206.892 E(VDW )=1111.674 E(ELEC)=-20082.747 | | E(HARM)=0.000 E(CDIH)=13.787 E(NCS )=0.000 E(NOE )=29.921 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13270.396 E(kin)=1809.415 temperature=126.940 | | Etotal =-15079.810 grad(E)=18.346 E(BOND)=1004.526 E(ANGL)=610.314 | | E(DIHE)=2278.896 E(IMPR)=169.007 E(VDW )=1190.277 E(ELEC)=-20371.794 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=32.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13095.494 E(kin)=1836.729 temperature=128.856 | | Etotal =-14932.223 grad(E)=18.759 E(BOND)=1008.894 E(ANGL)=634.735 | | E(DIHE)=2281.165 E(IMPR)=192.263 E(VDW )=1142.488 E(ELEC)=-20229.113 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=29.439 | | 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)=135.656 E(kin)=25.685 temperature=1.802 | | Etotal =114.942 grad(E)=0.386 E(BOND)=28.349 E(ANGL)=27.609 | | E(DIHE)=2.365 E(IMPR)=6.909 E(VDW )=23.535 E(ELEC)=97.826 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=1.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13332.897 E(kin)=1778.681 temperature=124.784 | | Etotal =-15111.578 grad(E)=18.129 E(BOND)=1018.407 E(ANGL)=626.308 | | E(DIHE)=2272.819 E(IMPR)=183.263 E(VDW )=1208.104 E(ELEC)=-20453.560 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=26.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13319.882 E(kin)=1788.444 temperature=125.469 | | Etotal =-15108.326 grad(E)=18.201 E(BOND)=983.004 E(ANGL)=610.778 | | E(DIHE)=2276.602 E(IMPR)=183.640 E(VDW )=1177.356 E(ELEC)=-20375.248 | | E(HARM)=0.000 E(CDIH)=7.701 E(NCS )=0.000 E(NOE )=27.842 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.153 E(kin)=17.401 temperature=1.221 | | Etotal =15.490 grad(E)=0.196 E(BOND)=22.154 E(ANGL)=10.596 | | E(DIHE)=3.748 E(IMPR)=4.144 E(VDW )=15.161 E(ELEC)=30.142 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=2.726 | | 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)=-13207.688 E(kin)=1812.587 temperature=127.162 | | Etotal =-15020.275 grad(E)=18.480 E(BOND)=995.949 E(ANGL)=622.756 | | E(DIHE)=2278.883 E(IMPR)=187.951 E(VDW )=1159.922 E(ELEC)=-20302.180 | | E(HARM)=0.000 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=28.640 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.949 E(kin)=32.621 temperature=2.288 | | Etotal =120.328 grad(E)=0.414 E(BOND)=28.545 E(ANGL)=24.099 | | E(DIHE)=3.876 E(IMPR)=7.145 E(VDW )=26.378 E(ELEC)=102.850 | | E(HARM)=0.000 E(CDIH)=1.647 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 | ------------------------------------------------------------------------------- NBONDS: found 635892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13328.739 E(kin)=1776.752 temperature=124.648 | | Etotal =-15105.490 grad(E)=18.154 E(BOND)=1017.321 E(ANGL)=620.107 | | E(DIHE)=2272.376 E(IMPR)=182.617 E(VDW )=1199.577 E(ELEC)=-20435.050 | | E(HARM)=0.000 E(CDIH)=9.492 E(NCS )=0.000 E(NOE )=28.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13332.152 E(kin)=1781.205 temperature=124.961 | | Etotal =-15113.356 grad(E)=18.148 E(BOND)=989.760 E(ANGL)=620.631 | | E(DIHE)=2270.982 E(IMPR)=185.785 E(VDW )=1209.354 E(ELEC)=-20425.267 | | E(HARM)=0.000 E(CDIH)=7.389 E(NCS )=0.000 E(NOE )=28.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.878 E(kin)=12.037 temperature=0.844 | | Etotal =12.484 grad(E)=0.111 E(BOND)=21.776 E(ANGL)=11.659 | | E(DIHE)=2.685 E(IMPR)=4.532 E(VDW )=16.058 E(ELEC)=22.796 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=1.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13249.176 E(kin)=1802.126 temperature=126.428 | | Etotal =-15051.302 grad(E)=18.369 E(BOND)=993.886 E(ANGL)=622.048 | | E(DIHE)=2276.249 E(IMPR)=187.229 E(VDW )=1176.399 E(ELEC)=-20343.209 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=28.430 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.338 E(kin)=31.250 temperature=2.192 | | Etotal =107.842 grad(E)=0.378 E(BOND)=26.642 E(ANGL)=20.820 | | E(DIHE)=5.128 E(IMPR)=6.475 E(VDW )=33.058 E(ELEC)=102.918 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=2.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13342.080 E(kin)=1802.570 temperature=126.460 | | Etotal =-15144.650 grad(E)=18.002 E(BOND)=993.193 E(ANGL)=614.470 | | E(DIHE)=2277.716 E(IMPR)=187.350 E(VDW )=1186.796 E(ELEC)=-20440.543 | | E(HARM)=0.000 E(CDIH)=11.086 E(NCS )=0.000 E(NOE )=25.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13322.426 E(kin)=1784.127 temperature=125.166 | | Etotal =-15106.553 grad(E)=18.145 E(BOND)=985.071 E(ANGL)=621.396 | | E(DIHE)=2272.677 E(IMPR)=187.694 E(VDW )=1188.321 E(ELEC)=-20399.567 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=29.923 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.222 E(kin)=11.319 temperature=0.794 | | Etotal =16.401 grad(E)=0.103 E(BOND)=21.360 E(ANGL)=10.148 | | E(DIHE)=4.139 E(IMPR)=7.347 E(VDW )=18.306 E(ELEC)=24.892 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=2.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13267.489 E(kin)=1797.626 temperature=126.113 | | Etotal =-15065.115 grad(E)=18.313 E(BOND)=991.682 E(ANGL)=621.885 | | E(DIHE)=2275.356 E(IMPR)=187.346 E(VDW )=1179.380 E(ELEC)=-20357.299 | | E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=28.803 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.694 E(kin)=28.726 temperature=2.015 | | Etotal =96.758 grad(E)=0.345 E(BOND)=25.709 E(ANGL)=18.733 | | E(DIHE)=5.138 E(IMPR)=6.706 E(VDW )=30.497 E(ELEC)=93.244 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=2.350 | | E(COUP)=0.000 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] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : -0.01685 0.00450 -0.00480 ang. mom. [amu A/ps] : 93747.85968 18315.31445 -26207.46952 kin. ener. [Kcal/mol] : 0.09347 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-13697.961 E(kin)=1425.729 temperature=100.022 | | Etotal =-15123.691 grad(E)=18.130 E(BOND)=993.193 E(ANGL)=635.428 | | E(DIHE)=2277.716 E(IMPR)=187.350 E(VDW )=1186.796 E(ELEC)=-20440.543 | | E(HARM)=0.000 E(CDIH)=11.086 E(NCS )=0.000 E(NOE )=25.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14017.566 E(kin)=1440.416 temperature=101.053 | | Etotal =-15457.981 grad(E)=16.505 E(BOND)=912.133 E(ANGL)=535.693 | | E(DIHE)=2280.705 E(IMPR)=169.056 E(VDW )=1171.238 E(ELEC)=-20561.969 | | E(HARM)=0.000 E(CDIH)=8.451 E(NCS )=0.000 E(NOE )=26.712 | | 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)=-13906.080 E(kin)=1464.055 temperature=102.711 | | Etotal =-15370.135 grad(E)=16.868 E(BOND)=915.930 E(ANGL)=557.102 | | E(DIHE)=2277.357 E(IMPR)=173.096 E(VDW )=1170.042 E(ELEC)=-20499.392 | | E(HARM)=0.000 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=27.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.913 E(kin)=24.598 temperature=1.726 | | Etotal =79.727 grad(E)=0.304 E(BOND)=20.074 E(ANGL)=19.177 | | E(DIHE)=2.509 E(IMPR)=5.285 E(VDW )=10.087 E(ELEC)=47.191 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=2.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14089.819 E(kin)=1438.728 temperature=100.934 | | Etotal =-15528.546 grad(E)=16.448 E(BOND)=921.894 E(ANGL)=547.558 | | E(DIHE)=2280.769 E(IMPR)=178.821 E(VDW )=1257.860 E(ELEC)=-20749.371 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=27.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14049.149 E(kin)=1434.446 temperature=100.634 | | Etotal =-15483.595 grad(E)=16.479 E(BOND)=906.833 E(ANGL)=543.312 | | E(DIHE)=2272.790 E(IMPR)=170.394 E(VDW )=1227.017 E(ELEC)=-20641.103 | | E(HARM)=0.000 E(CDIH)=8.004 E(NCS )=0.000 E(NOE )=29.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.126 E(kin)=11.221 temperature=0.787 | | Etotal =24.385 grad(E)=0.173 E(BOND)=15.613 E(ANGL)=9.031 | | E(DIHE)=3.607 E(IMPR)=4.236 E(VDW )=26.967 E(ELEC)=54.897 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=3.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13977.615 E(kin)=1449.251 temperature=101.672 | | Etotal =-15426.865 grad(E)=16.673 E(BOND)=911.382 E(ANGL)=550.207 | | E(DIHE)=2275.074 E(IMPR)=171.745 E(VDW )=1198.529 E(ELEC)=-20570.247 | | E(HARM)=0.000 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=28.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.956 E(kin)=24.180 temperature=1.696 | | Etotal =81.816 grad(E)=0.315 E(BOND)=18.549 E(ANGL)=16.499 | | E(DIHE)=3.856 E(IMPR)=4.976 E(VDW )=35.014 E(ELEC)=87.412 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=2.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14126.724 E(kin)=1426.943 temperature=100.107 | | Etotal =-15553.668 grad(E)=16.238 E(BOND)=909.695 E(ANGL)=525.359 | | E(DIHE)=2284.671 E(IMPR)=161.181 E(VDW )=1276.143 E(ELEC)=-20745.609 | | E(HARM)=0.000 E(CDIH)=10.377 E(NCS )=0.000 E(NOE )=24.515 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14122.720 E(kin)=1429.505 temperature=100.287 | | Etotal =-15552.225 grad(E)=16.263 E(BOND)=897.276 E(ANGL)=526.110 | | E(DIHE)=2282.043 E(IMPR)=171.964 E(VDW )=1277.641 E(ELEC)=-20741.748 | | E(HARM)=0.000 E(CDIH)=7.970 E(NCS )=0.000 E(NOE )=26.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.653 E(kin)=12.231 temperature=0.858 | | Etotal =9.638 grad(E)=0.163 E(BOND)=15.461 E(ANGL)=7.467 | | E(DIHE)=3.875 E(IMPR)=6.672 E(VDW )=7.377 E(ELEC)=12.061 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=1.450 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14025.983 E(kin)=1442.669 temperature=101.211 | | Etotal =-15468.652 grad(E)=16.536 E(BOND)=906.680 E(ANGL)=542.175 | | E(DIHE)=2277.397 E(IMPR)=171.818 E(VDW )=1224.900 E(ELEC)=-20627.414 | | E(HARM)=0.000 E(CDIH)=8.052 E(NCS )=0.000 E(NOE )=27.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.232 E(kin)=22.941 temperature=1.609 | | Etotal =89.363 grad(E)=0.335 E(BOND)=18.795 E(ANGL)=18.141 | | E(DIHE)=5.070 E(IMPR)=5.600 E(VDW )=47.183 E(ELEC)=108.067 | | E(HARM)=0.000 E(CDIH)=1.326 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 640549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14113.605 E(kin)=1405.984 temperature=98.637 | | Etotal =-15519.589 grad(E)=16.546 E(BOND)=888.751 E(ANGL)=543.112 | | E(DIHE)=2280.789 E(IMPR)=170.120 E(VDW )=1207.271 E(ELEC)=-20653.317 | | E(HARM)=0.000 E(CDIH)=8.386 E(NCS )=0.000 E(NOE )=35.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14132.860 E(kin)=1423.596 temperature=99.873 | | Etotal =-15556.456 grad(E)=16.231 E(BOND)=894.771 E(ANGL)=533.153 | | E(DIHE)=2276.206 E(IMPR)=168.557 E(VDW )=1238.732 E(ELEC)=-20706.387 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=30.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.742 E(kin)=10.403 temperature=0.730 | | Etotal =13.785 grad(E)=0.144 E(BOND)=15.741 E(ANGL)=11.199 | | E(DIHE)=3.447 E(IMPR)=4.018 E(VDW )=33.578 E(ELEC)=35.440 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=3.145 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14052.702 E(kin)=1437.901 temperature=100.876 | | Etotal =-15490.603 grad(E)=16.460 E(BOND)=903.703 E(ANGL)=539.919 | | E(DIHE)=2277.099 E(IMPR)=171.003 E(VDW )=1228.358 E(ELEC)=-20647.157 | | E(HARM)=0.000 E(CDIH)=8.164 E(NCS )=0.000 E(NOE )=28.309 | | 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)=103.813 E(kin)=22.135 temperature=1.553 | | Etotal =86.501 grad(E)=0.327 E(BOND)=18.801 E(ANGL)=17.130 | | E(DIHE)=4.745 E(IMPR)=5.436 E(VDW )=44.581 E(ELEC)=101.204 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=2.930 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : -0.00721 -0.01116 -0.00498 ang. mom. [amu A/ps] : 52324.99480 103616.09789 100580.54084 kin. ener. [Kcal/mol] : 0.05755 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-14459.892 E(kin)=1059.697 temperature=74.343 | | Etotal =-15519.589 grad(E)=16.546 E(BOND)=888.751 E(ANGL)=543.112 | | E(DIHE)=2280.789 E(IMPR)=170.120 E(VDW )=1207.271 E(ELEC)=-20653.317 | | E(HARM)=0.000 E(CDIH)=8.386 E(NCS )=0.000 E(NOE )=35.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14840.689 E(kin)=1089.344 temperature=76.423 | | Etotal =-15930.033 grad(E)=14.361 E(BOND)=821.040 E(ANGL)=446.169 | | E(DIHE)=2272.962 E(IMPR)=143.913 E(VDW )=1268.458 E(ELEC)=-20915.891 | | E(HARM)=0.000 E(CDIH)=7.764 E(NCS )=0.000 E(NOE )=25.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14700.483 E(kin)=1115.697 temperature=78.272 | | Etotal =-15816.179 grad(E)=14.823 E(BOND)=831.312 E(ANGL)=473.524 | | E(DIHE)=2273.946 E(IMPR)=155.070 E(VDW )=1216.442 E(ELEC)=-20802.770 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=29.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.899 E(kin)=28.057 temperature=1.968 | | Etotal =100.807 grad(E)=0.483 E(BOND)=21.062 E(ANGL)=20.712 | | E(DIHE)=2.768 E(IMPR)=5.258 E(VDW )=21.978 E(ELEC)=82.898 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=3.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14899.652 E(kin)=1071.128 temperature=75.145 | | Etotal =-15970.780 grad(E)=14.113 E(BOND)=833.877 E(ANGL)=448.747 | | E(DIHE)=2271.685 E(IMPR)=154.712 E(VDW )=1330.807 E(ELEC)=-21041.077 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=25.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14878.869 E(kin)=1075.628 temperature=75.461 | | Etotal =-15954.497 grad(E)=14.246 E(BOND)=815.500 E(ANGL)=452.152 | | E(DIHE)=2275.364 E(IMPR)=150.252 E(VDW )=1301.694 E(ELEC)=-20984.709 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=28.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.154 E(kin)=11.518 temperature=0.808 | | Etotal =17.593 grad(E)=0.161 E(BOND)=14.372 E(ANGL)=10.523 | | E(DIHE)=3.180 E(IMPR)=7.029 E(VDW )=21.006 E(ELEC)=35.986 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=2.712 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14789.676 E(kin)=1095.662 temperature=76.866 | | Etotal =-15885.338 grad(E)=14.534 E(BOND)=823.406 E(ANGL)=462.838 | | E(DIHE)=2274.655 E(IMPR)=152.661 E(VDW )=1259.068 E(ELEC)=-20893.739 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=28.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.654 E(kin)=29.348 temperature=2.059 | | Etotal =100.094 grad(E)=0.461 E(BOND)=19.687 E(ANGL)=19.597 | | E(DIHE)=3.064 E(IMPR)=6.658 E(VDW )=47.740 E(ELEC)=111.171 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=3.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14888.343 E(kin)=1083.247 temperature=75.995 | | Etotal =-15971.590 grad(E)=14.102 E(BOND)=831.720 E(ANGL)=450.261 | | E(DIHE)=2271.868 E(IMPR)=150.006 E(VDW )=1293.391 E(ELEC)=-21001.353 | | E(HARM)=0.000 E(CDIH)=8.185 E(NCS )=0.000 E(NOE )=24.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14901.255 E(kin)=1068.014 temperature=74.927 | | Etotal =-15969.269 grad(E)=14.181 E(BOND)=817.169 E(ANGL)=447.196 | | E(DIHE)=2271.044 E(IMPR)=153.950 E(VDW )=1308.327 E(ELEC)=-21002.109 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=27.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.474 E(kin)=9.202 temperature=0.646 | | Etotal =13.164 grad(E)=0.127 E(BOND)=14.732 E(ANGL)=8.642 | | E(DIHE)=2.193 E(IMPR)=3.774 E(VDW )=13.569 E(ELEC)=26.162 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=1.549 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14826.869 E(kin)=1086.446 temperature=76.220 | | Etotal =-15913.315 grad(E)=14.417 E(BOND)=821.327 E(ANGL)=457.624 | | E(DIHE)=2273.451 E(IMPR)=153.091 E(VDW )=1275.488 E(ELEC)=-20929.863 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=28.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.974 E(kin)=27.790 temperature=1.950 | | Etotal =91.117 grad(E)=0.418 E(BOND)=18.422 E(ANGL)=18.311 | | E(DIHE)=3.280 E(IMPR)=5.888 E(VDW )=46.044 E(ELEC)=105.249 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=2.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14896.729 E(kin)=1072.443 temperature=75.237 | | Etotal =-15969.172 grad(E)=14.288 E(BOND)=842.644 E(ANGL)=472.648 | | E(DIHE)=2269.505 E(IMPR)=153.331 E(VDW )=1283.035 E(ELEC)=-21026.424 | | E(HARM)=0.000 E(CDIH)=9.088 E(NCS )=0.000 E(NOE )=27.001 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14890.042 E(kin)=1070.038 temperature=75.069 | | Etotal =-15960.080 grad(E)=14.215 E(BOND)=817.433 E(ANGL)=459.937 | | E(DIHE)=2268.182 E(IMPR)=149.212 E(VDW )=1292.338 E(ELEC)=-20981.460 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=26.813 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.059 E(kin)=7.541 temperature=0.529 | | Etotal =8.367 grad(E)=0.076 E(BOND)=15.976 E(ANGL)=10.491 | | E(DIHE)=2.058 E(IMPR)=4.141 E(VDW )=5.182 E(ELEC)=18.152 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=1.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14842.662 E(kin)=1082.344 temperature=75.932 | | Etotal =-15925.006 grad(E)=14.366 E(BOND)=820.354 E(ANGL)=458.202 | | E(DIHE)=2272.134 E(IMPR)=152.121 E(VDW )=1279.701 E(ELEC)=-20942.762 | | E(HARM)=0.000 E(CDIH)=7.253 E(NCS )=0.000 E(NOE )=27.991 | | 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 200 steps ----------------------- | E(kin)+E(total)=102.445 E(kin)=25.375 temperature=1.780 | | Etotal =81.574 grad(E)=0.374 E(BOND)=17.922 E(ANGL)=16.733 | | E(DIHE)=3.786 E(IMPR)=5.754 E(VDW )=40.620 E(ELEC)=94.284 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=2.576 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : -0.00776 0.00136 0.00741 ang. mom. [amu A/ps] : 77616.70296 12577.19681 -17946.15701 kin. ener. [Kcal/mol] : 0.03346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-15263.814 E(kin)=705.357 temperature=49.484 | | Etotal =-15969.172 grad(E)=14.288 E(BOND)=842.644 E(ANGL)=472.648 | | E(DIHE)=2269.505 E(IMPR)=153.331 E(VDW )=1283.035 E(ELEC)=-21026.424 | | E(HARM)=0.000 E(CDIH)=9.088 E(NCS )=0.000 E(NOE )=27.001 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15620.214 E(kin)=723.061 temperature=50.726 | | Etotal =-16343.275 grad(E)=11.720 E(BOND)=749.055 E(ANGL)=382.349 | | E(DIHE)=2265.792 E(IMPR)=126.185 E(VDW )=1331.389 E(ELEC)=-21229.147 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=24.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15482.929 E(kin)=756.054 temperature=53.041 | | Etotal =-16238.983 grad(E)=12.167 E(BOND)=746.688 E(ANGL)=397.473 | | E(DIHE)=2266.094 E(IMPR)=133.979 E(VDW )=1292.769 E(ELEC)=-21110.569 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=27.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.055 E(kin)=22.681 temperature=1.591 | | Etotal =93.110 grad(E)=0.543 E(BOND)=19.042 E(ANGL)=22.579 | | E(DIHE)=2.486 E(IMPR)=5.113 E(VDW )=18.482 E(ELEC)=74.173 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=1.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15664.251 E(kin)=713.997 temperature=50.091 | | Etotal =-16378.249 grad(E)=11.366 E(BOND)=738.606 E(ANGL)=370.041 | | E(DIHE)=2263.523 E(IMPR)=134.499 E(VDW )=1368.064 E(ELEC)=-21284.466 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=25.981 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15646.997 E(kin)=717.576 temperature=50.342 | | Etotal =-16364.573 grad(E)=11.549 E(BOND)=730.956 E(ANGL)=374.519 | | E(DIHE)=2264.798 E(IMPR)=131.514 E(VDW )=1348.343 E(ELEC)=-21249.677 | | E(HARM)=0.000 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=28.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.977 E(kin)=8.692 temperature=0.610 | | Etotal =13.524 grad(E)=0.238 E(BOND)=14.560 E(ANGL)=10.168 | | E(DIHE)=2.368 E(IMPR)=4.400 E(VDW )=10.540 E(ELEC)=25.444 | | E(HARM)=0.000 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=1.685 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15564.963 E(kin)=736.815 temperature=51.691 | | Etotal =-16301.778 grad(E)=11.858 E(BOND)=738.822 E(ANGL)=385.996 | | E(DIHE)=2265.446 E(IMPR)=132.747 E(VDW )=1320.556 E(ELEC)=-21180.123 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=27.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.907 E(kin)=25.790 temperature=1.809 | | Etotal =91.484 grad(E)=0.521 E(BOND)=18.686 E(ANGL)=20.936 | | E(DIHE)=2.513 E(IMPR)=4.926 E(VDW )=31.598 E(ELEC)=88.951 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=1.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15672.989 E(kin)=725.657 temperature=50.909 | | Etotal =-16398.646 grad(E)=11.368 E(BOND)=727.382 E(ANGL)=354.078 | | E(DIHE)=2274.239 E(IMPR)=129.668 E(VDW )=1335.957 E(ELEC)=-21251.846 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=25.857 | | 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)=-15668.670 E(kin)=714.193 temperature=50.104 | | Etotal =-16382.863 grad(E)=11.471 E(BOND)=730.144 E(ANGL)=370.984 | | E(DIHE)=2268.246 E(IMPR)=131.294 E(VDW )=1362.753 E(ELEC)=-21280.291 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=27.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.240 E(kin)=7.334 temperature=0.515 | | Etotal =7.467 grad(E)=0.133 E(BOND)=17.113 E(ANGL)=7.263 | | E(DIHE)=4.293 E(IMPR)=5.620 E(VDW )=15.833 E(ELEC)=24.905 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=1.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15599.532 E(kin)=729.274 temperature=51.162 | | Etotal =-16328.806 grad(E)=11.729 E(BOND)=735.929 E(ANGL)=380.992 | | E(DIHE)=2266.379 E(IMPR)=132.262 E(VDW )=1334.622 E(ELEC)=-21213.512 | | E(HARM)=0.000 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=27.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.357 E(kin)=23.981 temperature=1.682 | | Etotal =84.019 grad(E)=0.469 E(BOND)=18.632 E(ANGL)=18.971 | | E(DIHE)=3.478 E(IMPR)=5.213 E(VDW )=33.836 E(ELEC)=87.814 | | E(HARM)=0.000 E(CDIH)=1.001 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 | ------------------------------------------------------------------------------- NBONDS: found 646920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15644.389 E(kin)=709.988 temperature=49.809 | | Etotal =-16354.377 grad(E)=11.682 E(BOND)=731.672 E(ANGL)=382.149 | | E(DIHE)=2275.235 E(IMPR)=131.432 E(VDW )=1339.503 E(ELEC)=-21250.561 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=30.051 | | 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)=-15671.031 E(kin)=708.997 temperature=49.740 | | Etotal =-16380.028 grad(E)=11.470 E(BOND)=728.812 E(ANGL)=369.584 | | E(DIHE)=2272.258 E(IMPR)=130.137 E(VDW )=1337.828 E(ELEC)=-21254.122 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=29.032 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.118 E(kin)=7.997 temperature=0.561 | | Etotal =18.067 grad(E)=0.116 E(BOND)=15.442 E(ANGL)=7.604 | | E(DIHE)=2.012 E(IMPR)=2.855 E(VDW )=5.273 E(ELEC)=20.758 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=1.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15617.407 E(kin)=724.205 temperature=50.807 | | Etotal =-16341.612 grad(E)=11.664 E(BOND)=734.150 E(ANGL)=378.140 | | E(DIHE)=2267.849 E(IMPR)=131.731 E(VDW )=1335.423 E(ELEC)=-21223.665 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=28.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.792 E(kin)=22.900 temperature=1.607 | | Etotal =76.603 grad(E)=0.425 E(BOND)=18.151 E(ANGL)=17.572 | | E(DIHE)=4.070 E(IMPR)=4.824 E(VDW )=29.454 E(ELEC)=78.743 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=1.533 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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 4782 SELRPN: 849 atoms have been selected out of 4782 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 4782 SELRPN: 849 atoms have been selected out of 4782 SELRPN: 849 atoms have been selected out of 4782 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 SELRPN: 4782 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 SELRPN: 5 atoms have been selected out of 4782 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 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 SELRPN: 7 atoms have been selected out of 4782 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 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 SELRPN: 6 atoms have been selected out of 4782 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 95 atoms have been selected out of 4782 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 SELRPN: 102 atoms have been selected out of 4782 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4782 atoms have been selected out of 4782 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= 14346 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 velocity [A/ps] : 0.00062 -0.00127 -0.01198 ang. mom. [amu A/ps] : -7776.34535 1167.17826 23727.19807 kin. ener. [Kcal/mol] : 0.04161 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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)=-15992.838 E(kin)=361.539 temperature=25.364 | | Etotal =-16354.377 grad(E)=11.682 E(BOND)=731.672 E(ANGL)=382.149 | | E(DIHE)=2275.235 E(IMPR)=131.432 E(VDW )=1339.503 E(ELEC)=-21250.561 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=30.051 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16379.703 E(kin)=372.761 temperature=26.151 | | Etotal =-16752.464 grad(E)=8.069 E(BOND)=640.888 E(ANGL)=293.664 | | E(DIHE)=2262.459 E(IMPR)=108.311 E(VDW )=1354.648 E(ELEC)=-21445.287 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=26.355 | | 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)=-16244.008 E(kin)=403.319 temperature=28.295 | | Etotal =-16647.327 grad(E)=8.806 E(BOND)=653.300 E(ANGL)=309.245 | | E(DIHE)=2266.321 E(IMPR)=114.073 E(VDW )=1318.770 E(ELEC)=-21343.232 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=28.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.588 E(kin)=27.929 temperature=1.959 | | Etotal =93.519 grad(E)=0.711 E(BOND)=17.405 E(ANGL)=19.542 | | E(DIHE)=2.930 E(IMPR)=3.492 E(VDW )=16.389 E(ELEC)=60.088 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=0.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16429.087 E(kin)=355.513 temperature=24.941 | | Etotal =-16784.600 grad(E)=7.747 E(BOND)=649.928 E(ANGL)=297.812 | | E(DIHE)=2257.461 E(IMPR)=110.893 E(VDW )=1426.528 E(ELEC)=-21558.099 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=25.911 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16413.210 E(kin)=361.847 temperature=25.385 | | Etotal =-16775.057 grad(E)=7.935 E(BOND)=639.874 E(ANGL)=294.880 | | E(DIHE)=2259.024 E(IMPR)=110.830 E(VDW )=1410.166 E(ELEC)=-21521.631 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=26.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.246 E(kin)=7.533 temperature=0.528 | | Etotal =11.768 grad(E)=0.229 E(BOND)=10.928 E(ANGL)=5.103 | | E(DIHE)=1.810 E(IMPR)=2.243 E(VDW )=23.110 E(ELEC)=33.994 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=0.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16328.609 E(kin)=382.583 temperature=26.840 | | Etotal =-16711.192 grad(E)=8.370 E(BOND)=646.587 E(ANGL)=302.063 | | E(DIHE)=2262.673 E(IMPR)=112.451 E(VDW )=1364.468 E(ELEC)=-21432.432 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=27.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.497 E(kin)=29.127 temperature=2.043 | | Etotal =92.308 grad(E)=0.684 E(BOND)=16.007 E(ANGL)=15.986 | | E(DIHE)=4.386 E(IMPR)=3.353 E(VDW )=49.896 E(ELEC)=101.684 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=1.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16429.568 E(kin)=362.825 temperature=25.454 | | Etotal =-16792.394 grad(E)=7.817 E(BOND)=644.917 E(ANGL)=289.933 | | E(DIHE)=2261.945 E(IMPR)=107.768 E(VDW )=1424.881 E(ELEC)=-21550.821 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=23.432 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16432.228 E(kin)=356.699 temperature=25.024 | | Etotal =-16788.927 grad(E)=7.832 E(BOND)=640.763 E(ANGL)=293.361 | | E(DIHE)=2258.671 E(IMPR)=109.224 E(VDW )=1429.240 E(ELEC)=-21552.503 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=26.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.789 E(kin)=5.177 temperature=0.363 | | Etotal =5.165 grad(E)=0.154 E(BOND)=7.531 E(ANGL)=5.138 | | E(DIHE)=1.762 E(IMPR)=2.121 E(VDW )=4.184 E(ELEC)=9.061 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=1.202 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16363.149 E(kin)=373.955 temperature=26.235 | | Etotal =-16737.104 grad(E)=8.191 E(BOND)=644.646 E(ANGL)=299.162 | | E(DIHE)=2261.339 E(IMPR)=111.375 E(VDW )=1386.059 E(ELEC)=-21472.455 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=26.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.388 E(kin)=26.896 temperature=1.887 | | Etotal =83.859 grad(E)=0.620 E(BOND)=14.045 E(ANGL)=14.000 | | E(DIHE)=4.174 E(IMPR)=3.363 E(VDW )=50.970 E(ELEC)=100.619 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=1.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16406.486 E(kin)=343.299 temperature=24.084 | | Etotal =-16749.784 grad(E)=8.298 E(BOND)=654.860 E(ANGL)=307.168 | | E(DIHE)=2264.885 E(IMPR)=111.742 E(VDW )=1403.824 E(ELEC)=-21526.144 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=27.038 | | 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)=-16424.535 E(kin)=353.274 temperature=24.784 | | Etotal =-16777.809 grad(E)=7.868 E(BOND)=640.515 E(ANGL)=296.115 | | E(DIHE)=2262.535 E(IMPR)=107.931 E(VDW )=1415.790 E(ELEC)=-21534.198 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=27.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.752 E(kin)=4.726 temperature=0.332 | | Etotal =10.194 grad(E)=0.140 E(BOND)=7.258 E(ANGL)=5.479 | | E(DIHE)=2.106 E(IMPR)=1.716 E(VDW )=9.487 E(ELEC)=16.582 | | E(HARM)=0.000 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=1.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16378.495 E(kin)=368.785 temperature=25.872 | | Etotal =-16747.280 grad(E)=8.110 E(BOND)=643.613 E(ANGL)=298.400 | | E(DIHE)=2261.638 E(IMPR)=110.514 E(VDW )=1393.492 E(ELEC)=-21487.891 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=27.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.617 E(kin)=25.067 temperature=1.759 | | Etotal =74.906 grad(E)=0.559 E(BOND)=12.819 E(ANGL)=12.500 | | E(DIHE)=3.800 E(IMPR)=3.383 E(VDW )=46.224 E(ELEC)=91.524 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=1.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.73625 -11.96792 -15.27050 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= 14346 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16749.784 grad(E)=8.298 E(BOND)=654.860 E(ANGL)=307.168 | | E(DIHE)=2264.885 E(IMPR)=111.742 E(VDW )=1403.824 E(ELEC)=-21526.144 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=27.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16757.924 grad(E)=7.984 E(BOND)=651.019 E(ANGL)=303.685 | | E(DIHE)=2264.833 E(IMPR)=110.771 E(VDW )=1403.721 E(ELEC)=-21525.808 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=27.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16816.973 grad(E)=5.480 E(BOND)=621.434 E(ANGL)=278.501 | | E(DIHE)=2264.411 E(IMPR)=104.895 E(VDW )=1402.889 E(ELEC)=-21522.788 | | E(HARM)=0.000 E(CDIH)=6.682 E(NCS )=0.000 E(NOE )=27.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16858.822 grad(E)=4.989 E(BOND)=590.728 E(ANGL)=261.167 | | E(DIHE)=2263.853 E(IMPR)=107.305 E(VDW )=1401.827 E(ELEC)=-21517.326 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=26.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16870.698 grad(E)=7.619 E(BOND)=571.355 E(ANGL)=256.523 | | E(DIHE)=2263.418 E(IMPR)=119.172 E(VDW )=1399.992 E(ELEC)=-21514.375 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=26.824 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16882.018 grad(E)=3.993 E(BOND)=577.026 E(ANGL)=257.496 | | E(DIHE)=2263.570 E(IMPR)=101.424 E(VDW )=1400.688 E(ELEC)=-21515.588 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=26.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16904.679 grad(E)=2.523 E(BOND)=566.688 E(ANGL)=251.296 | | E(DIHE)=2263.305 E(IMPR)=97.561 E(VDW )=1399.331 E(ELEC)=-21515.838 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=26.775 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16913.314 grad(E)=2.950 E(BOND)=562.731 E(ANGL)=247.407 | | E(DIHE)=2263.069 E(IMPR)=98.990 E(VDW )=1397.995 E(ELEC)=-21516.116 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=26.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16919.757 grad(E)=4.709 E(BOND)=560.525 E(ANGL)=244.563 | | E(DIHE)=2263.010 E(IMPR)=103.269 E(VDW )=1395.492 E(ELEC)=-21518.919 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=26.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16923.842 grad(E)=2.674 E(BOND)=560.435 E(ANGL)=245.015 | | E(DIHE)=2263.018 E(IMPR)=96.705 E(VDW )=1396.415 E(ELEC)=-21517.842 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=26.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16934.347 grad(E)=2.275 E(BOND)=557.517 E(ANGL)=242.851 | | E(DIHE)=2263.147 E(IMPR)=95.220 E(VDW )=1394.580 E(ELEC)=-21520.009 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=26.528 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16934.856 grad(E)=2.803 E(BOND)=557.194 E(ANGL)=242.534 | | E(DIHE)=2263.189 E(IMPR)=96.388 E(VDW )=1394.101 E(ELEC)=-21520.602 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=26.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16948.402 grad(E)=2.229 E(BOND)=554.804 E(ANGL)=239.662 | | E(DIHE)=2263.089 E(IMPR)=94.026 E(VDW )=1391.371 E(ELEC)=-21523.657 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=26.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16949.158 grad(E)=2.771 E(BOND)=554.932 E(ANGL)=239.320 | | E(DIHE)=2263.072 E(IMPR)=95.164 E(VDW )=1390.620 E(ELEC)=-21524.565 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=26.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16959.609 grad(E)=2.995 E(BOND)=554.592 E(ANGL)=236.489 | | E(DIHE)=2262.753 E(IMPR)=96.792 E(VDW )=1387.187 E(ELEC)=-21529.525 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=26.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16960.319 grad(E)=2.325 E(BOND)=554.125 E(ANGL)=236.693 | | E(DIHE)=2262.806 E(IMPR)=94.633 E(VDW )=1387.823 E(ELEC)=-21528.531 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=26.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16971.535 grad(E)=1.771 E(BOND)=553.652 E(ANGL)=234.415 | | E(DIHE)=2263.019 E(IMPR)=93.041 E(VDW )=1385.742 E(ELEC)=-21533.350 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=26.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16974.048 grad(E)=2.561 E(BOND)=555.104 E(ANGL)=233.734 | | E(DIHE)=2263.213 E(IMPR)=94.611 E(VDW )=1384.368 E(ELEC)=-21536.934 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=26.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16987.256 grad(E)=3.014 E(BOND)=557.441 E(ANGL)=232.532 | | E(DIHE)=2262.663 E(IMPR)=95.795 E(VDW )=1381.609 E(ELEC)=-21549.032 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=26.253 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16987.275 grad(E)=2.902 E(BOND)=557.253 E(ANGL)=232.493 | | E(DIHE)=2262.681 E(IMPR)=95.458 E(VDW )=1381.693 E(ELEC)=-21548.590 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=26.253 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.396 grad(E)=3.129 E(BOND)=561.106 E(ANGL)=233.376 | | E(DIHE)=2261.885 E(IMPR)=97.388 E(VDW )=1379.782 E(ELEC)=-21561.671 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=26.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16997.370 grad(E)=2.286 E(BOND)=559.565 E(ANGL)=232.796 | | E(DIHE)=2262.064 E(IMPR)=94.916 E(VDW )=1380.143 E(ELEC)=-21558.580 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=26.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.311 grad(E)=1.407 E(BOND)=560.266 E(ANGL)=231.931 | | E(DIHE)=2262.063 E(IMPR)=93.152 E(VDW )=1379.233 E(ELEC)=-21564.620 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=26.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17008.319 grad(E)=1.766 E(BOND)=562.510 E(ANGL)=231.984 | | E(DIHE)=2262.075 E(IMPR)=93.871 E(VDW )=1378.725 E(ELEC)=-21569.129 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=26.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17012.825 grad(E)=2.664 E(BOND)=562.771 E(ANGL)=230.923 | | E(DIHE)=2262.163 E(IMPR)=95.112 E(VDW )=1378.087 E(ELEC)=-21573.492 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=26.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17013.303 grad(E)=1.991 E(BOND)=562.391 E(ANGL)=230.989 | | E(DIHE)=2262.136 E(IMPR)=93.824 E(VDW )=1378.209 E(ELEC)=-21572.463 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=26.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17018.404 grad(E)=1.806 E(BOND)=561.559 E(ANGL)=230.396 | | E(DIHE)=2262.188 E(IMPR)=93.059 E(VDW )=1377.871 E(ELEC)=-21575.098 | | E(HARM)=0.000 E(CDIH)=5.356 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17018.407 grad(E)=1.849 E(BOND)=561.563 E(ANGL)=230.396 | | E(DIHE)=2262.190 E(IMPR)=93.119 E(VDW )=1377.865 E(ELEC)=-21575.161 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=26.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17024.718 grad(E)=1.411 E(BOND)=559.556 E(ANGL)=229.793 | | E(DIHE)=2262.207 E(IMPR)=92.264 E(VDW )=1377.743 E(ELEC)=-21577.909 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=26.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17026.186 grad(E)=2.049 E(BOND)=558.811 E(ANGL)=229.903 | | E(DIHE)=2262.242 E(IMPR)=93.453 E(VDW )=1377.769 E(ELEC)=-21580.011 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=26.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17032.432 grad(E)=2.161 E(BOND)=557.111 E(ANGL)=230.097 | | E(DIHE)=2262.024 E(IMPR)=94.611 E(VDW )=1378.304 E(ELEC)=-21586.136 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=26.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17032.685 grad(E)=1.773 E(BOND)=557.110 E(ANGL)=229.889 | | E(DIHE)=2262.054 E(IMPR)=93.649 E(VDW )=1378.176 E(ELEC)=-21585.130 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=26.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17038.128 grad(E)=1.265 E(BOND)=556.255 E(ANGL)=229.412 | | E(DIHE)=2261.917 E(IMPR)=93.178 E(VDW )=1378.765 E(ELEC)=-21589.025 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=26.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17038.207 grad(E)=1.417 E(BOND)=556.322 E(ANGL)=229.443 | | E(DIHE)=2261.902 E(IMPR)=93.469 E(VDW )=1378.863 E(ELEC)=-21589.554 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=26.230 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17042.473 grad(E)=1.289 E(BOND)=555.423 E(ANGL)=228.728 | | E(DIHE)=2261.703 E(IMPR)=92.859 E(VDW )=1379.539 E(ELEC)=-21591.951 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=26.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17042.665 grad(E)=1.585 E(BOND)=555.415 E(ANGL)=228.705 | | E(DIHE)=2261.656 E(IMPR)=93.198 E(VDW )=1379.738 E(ELEC)=-21592.575 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=26.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17045.714 grad(E)=2.283 E(BOND)=555.031 E(ANGL)=228.434 | | E(DIHE)=2261.460 E(IMPR)=94.188 E(VDW )=1380.822 E(ELEC)=-21596.801 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=26.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-17046.053 grad(E)=1.694 E(BOND)=554.974 E(ANGL)=228.391 | | E(DIHE)=2261.503 E(IMPR)=93.168 E(VDW )=1380.541 E(ELEC)=-21595.790 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=26.114 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17050.948 grad(E)=1.160 E(BOND)=554.632 E(ANGL)=228.216 | | E(DIHE)=2261.233 E(IMPR)=92.181 E(VDW )=1381.567 E(ELEC)=-21599.966 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=26.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17052.158 grad(E)=1.588 E(BOND)=555.172 E(ANGL)=228.673 | | E(DIHE)=2261.032 E(IMPR)=92.540 E(VDW )=1382.490 E(ELEC)=-21603.295 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=26.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17054.272 grad(E)=2.869 E(BOND)=556.736 E(ANGL)=228.834 | | E(DIHE)=2260.474 E(IMPR)=95.162 E(VDW )=1384.652 E(ELEC)=-21611.428 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=26.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17055.507 grad(E)=1.680 E(BOND)=555.823 E(ANGL)=228.567 | | E(DIHE)=2260.677 E(IMPR)=92.737 E(VDW )=1383.790 E(ELEC)=-21608.366 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=26.247 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17059.925 grad(E)=1.073 E(BOND)=557.034 E(ANGL)=228.242 | | E(DIHE)=2260.505 E(IMPR)=92.169 E(VDW )=1385.205 E(ELEC)=-21614.347 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=26.350 | | E(COUP)=0.000 E(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 =-17060.426 grad(E)=1.359 E(BOND)=558.116 E(ANGL)=228.389 | | E(DIHE)=2260.432 E(IMPR)=92.570 E(VDW )=1385.921 E(ELEC)=-21617.138 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=26.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.175 grad(E)=1.277 E(BOND)=558.550 E(ANGL)=227.065 | | E(DIHE)=2260.421 E(IMPR)=92.507 E(VDW )=1387.365 E(ELEC)=-21621.405 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=26.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17064.270 grad(E)=1.494 E(BOND)=558.769 E(ANGL)=226.901 | | E(DIHE)=2260.422 E(IMPR)=92.850 E(VDW )=1387.652 E(ELEC)=-21622.198 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=26.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17067.411 grad(E)=1.631 E(BOND)=559.014 E(ANGL)=225.496 | | E(DIHE)=2260.303 E(IMPR)=92.937 E(VDW )=1389.648 E(ELEC)=-21626.289 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=26.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17067.520 grad(E)=1.359 E(BOND)=558.839 E(ANGL)=225.629 | | E(DIHE)=2260.319 E(IMPR)=92.575 E(VDW )=1389.325 E(ELEC)=-21625.660 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=26.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17070.531 grad(E)=1.073 E(BOND)=558.981 E(ANGL)=225.108 | | E(DIHE)=2259.985 E(IMPR)=92.152 E(VDW )=1390.968 E(ELEC)=-21629.259 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=26.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17070.579 grad(E)=1.211 E(BOND)=559.083 E(ANGL)=225.084 | | E(DIHE)=2259.939 E(IMPR)=92.326 E(VDW )=1391.214 E(ELEC)=-21629.774 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=26.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.422 grad(E)=1.142 E(BOND)=559.190 E(ANGL)=225.133 | | E(DIHE)=2259.940 E(IMPR)=91.867 E(VDW )=1392.745 E(ELEC)=-21633.891 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=26.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17073.501 grad(E)=1.345 E(BOND)=559.324 E(ANGL)=225.216 | | E(DIHE)=2259.943 E(IMPR)=92.048 E(VDW )=1393.058 E(ELEC)=-21634.696 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=26.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17076.357 grad(E)=1.297 E(BOND)=559.516 E(ANGL)=225.439 | | E(DIHE)=2260.059 E(IMPR)=91.654 E(VDW )=1394.898 E(ELEC)=-21639.544 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=26.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17076.359 grad(E)=1.268 E(BOND)=559.500 E(ANGL)=225.425 | | E(DIHE)=2260.056 E(IMPR)=91.622 E(VDW )=1394.855 E(ELEC)=-21639.437 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=26.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17079.266 grad(E)=1.176 E(BOND)=558.596 E(ANGL)=224.735 | | E(DIHE)=2260.048 E(IMPR)=91.525 E(VDW )=1396.437 E(ELEC)=-21642.204 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=26.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17079.327 grad(E)=1.357 E(BOND)=558.552 E(ANGL)=224.691 | | E(DIHE)=2260.049 E(IMPR)=91.736 E(VDW )=1396.714 E(ELEC)=-21642.667 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=26.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17080.707 grad(E)=1.804 E(BOND)=557.536 E(ANGL)=224.071 | | E(DIHE)=2260.002 E(IMPR)=92.469 E(VDW )=1398.770 E(ELEC)=-21645.146 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=26.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17081.261 grad(E)=1.076 E(BOND)=557.724 E(ANGL)=224.179 | | E(DIHE)=2260.015 E(IMPR)=91.484 E(VDW )=1398.035 E(ELEC)=-21644.285 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=26.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-17083.097 grad(E)=0.716 E(BOND)=556.845 E(ANGL)=223.908 | | E(DIHE)=2259.974 E(IMPR)=91.215 E(VDW )=1398.893 E(ELEC)=-21645.515 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=26.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-17083.738 grad(E)=0.941 E(BOND)=556.323 E(ANGL)=223.860 | | E(DIHE)=2259.938 E(IMPR)=91.522 E(VDW )=1399.813 E(ELEC)=-21646.783 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=26.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17085.781 grad(E)=1.034 E(BOND)=556.447 E(ANGL)=224.407 | | E(DIHE)=2259.926 E(IMPR)=91.292 E(VDW )=1401.072 E(ELEC)=-21650.520 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=26.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17085.794 grad(E)=1.121 E(BOND)=556.499 E(ANGL)=224.480 | | E(DIHE)=2259.926 E(IMPR)=91.364 E(VDW )=1401.185 E(ELEC)=-21650.845 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=26.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17087.480 grad(E)=1.318 E(BOND)=557.476 E(ANGL)=225.177 | | E(DIHE)=2259.704 E(IMPR)=91.439 E(VDW )=1402.482 E(ELEC)=-21655.302 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=26.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17087.536 grad(E)=1.104 E(BOND)=557.275 E(ANGL)=225.033 | | E(DIHE)=2259.737 E(IMPR)=91.212 E(VDW )=1402.278 E(ELEC)=-21654.622 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=26.466 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17089.816 grad(E)=0.770 E(BOND)=557.882 E(ANGL)=224.762 | | E(DIHE)=2259.647 E(IMPR)=90.807 E(VDW )=1403.332 E(ELEC)=-21657.665 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=26.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17090.130 grad(E)=1.023 E(BOND)=558.455 E(ANGL)=224.797 | | E(DIHE)=2259.609 E(IMPR)=91.016 E(VDW )=1403.923 E(ELEC)=-21659.285 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=26.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17091.988 grad(E)=1.265 E(BOND)=558.814 E(ANGL)=223.635 | | E(DIHE)=2259.644 E(IMPR)=91.333 E(VDW )=1405.617 E(ELEC)=-21662.088 | | E(HARM)=0.000 E(CDIH)=4.999 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17092.041 grad(E)=1.075 E(BOND)=558.693 E(ANGL)=223.756 | | E(DIHE)=2259.637 E(IMPR)=91.098 E(VDW )=1405.367 E(ELEC)=-21661.689 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=26.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17093.719 grad(E)=1.079 E(BOND)=559.248 E(ANGL)=223.017 | | E(DIHE)=2259.498 E(IMPR)=91.274 E(VDW )=1406.853 E(ELEC)=-21664.436 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=25.893 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17093.744 grad(E)=0.955 E(BOND)=559.140 E(ANGL)=223.069 | | E(DIHE)=2259.511 E(IMPR)=91.132 E(VDW )=1406.687 E(ELEC)=-21664.139 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=25.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17095.278 grad(E)=0.964 E(BOND)=559.739 E(ANGL)=223.140 | | E(DIHE)=2259.425 E(IMPR)=91.128 E(VDW )=1407.642 E(ELEC)=-21667.064 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=25.768 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17095.309 grad(E)=1.110 E(BOND)=559.882 E(ANGL)=223.180 | | E(DIHE)=2259.411 E(IMPR)=91.266 E(VDW )=1407.804 E(ELEC)=-21667.543 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=25.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17096.865 grad(E)=0.881 E(BOND)=560.726 E(ANGL)=223.714 | | E(DIHE)=2259.343 E(IMPR)=91.021 E(VDW )=1408.900 E(ELEC)=-21671.142 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=25.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17096.865 grad(E)=0.876 E(BOND)=560.719 E(ANGL)=223.709 | | E(DIHE)=2259.344 E(IMPR)=91.016 E(VDW )=1408.893 E(ELEC)=-21671.119 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=25.586 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17098.326 grad(E)=0.608 E(BOND)=560.555 E(ANGL)=223.701 | | E(DIHE)=2259.284 E(IMPR)=90.772 E(VDW )=1409.597 E(ELEC)=-21672.734 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=25.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-17098.847 grad(E)=0.839 E(BOND)=560.715 E(ANGL)=223.899 | | E(DIHE)=2259.234 E(IMPR)=90.933 E(VDW )=1410.370 E(ELEC)=-21674.428 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=25.444 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0004 ----------------------- | Etotal =-17100.101 grad(E)=1.374 E(BOND)=559.188 E(ANGL)=223.595 | | E(DIHE)=2259.122 E(IMPR)=91.470 E(VDW )=1411.753 E(ELEC)=-21675.599 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=25.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17100.236 grad(E)=1.027 E(BOND)=559.461 E(ANGL)=223.604 | | E(DIHE)=2259.146 E(IMPR)=91.080 E(VDW )=1411.413 E(ELEC)=-21675.322 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=25.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17101.707 grad(E)=0.742 E(BOND)=558.597 E(ANGL)=223.508 | | E(DIHE)=2259.057 E(IMPR)=90.793 E(VDW )=1412.496 E(ELEC)=-21676.549 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=25.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17101.712 grad(E)=0.786 E(BOND)=558.564 E(ANGL)=223.516 | | E(DIHE)=2259.052 E(IMPR)=90.823 E(VDW )=1412.566 E(ELEC)=-21676.625 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=25.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17102.972 grad(E)=0.573 E(BOND)=558.498 E(ANGL)=223.365 | | E(DIHE)=2258.938 E(IMPR)=90.680 E(VDW )=1413.308 E(ELEC)=-21678.229 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=25.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-17103.296 grad(E)=0.822 E(BOND)=558.671 E(ANGL)=223.383 | | E(DIHE)=2258.852 E(IMPR)=90.865 E(VDW )=1413.942 E(ELEC)=-21679.550 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=25.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17103.952 grad(E)=1.446 E(BOND)=559.103 E(ANGL)=223.601 | | E(DIHE)=2258.565 E(IMPR)=91.608 E(VDW )=1415.437 E(ELEC)=-21682.868 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=25.474 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17104.295 grad(E)=0.860 E(BOND)=558.843 E(ANGL)=223.452 | | E(DIHE)=2258.668 E(IMPR)=90.937 E(VDW )=1414.874 E(ELEC)=-21681.645 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=25.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17105.390 grad(E)=0.726 E(BOND)=558.890 E(ANGL)=223.507 | | E(DIHE)=2258.643 E(IMPR)=90.713 E(VDW )=1415.894 E(ELEC)=-21683.591 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=25.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17105.401 grad(E)=0.798 E(BOND)=558.920 E(ANGL)=223.528 | | E(DIHE)=2258.642 E(IMPR)=90.752 E(VDW )=1416.006 E(ELEC)=-21683.800 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=25.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17106.558 grad(E)=0.722 E(BOND)=558.742 E(ANGL)=223.227 | | E(DIHE)=2258.548 E(IMPR)=90.503 E(VDW )=1417.076 E(ELEC)=-21685.231 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=25.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17106.611 grad(E)=0.889 E(BOND)=558.750 E(ANGL)=223.187 | | E(DIHE)=2258.525 E(IMPR)=90.583 E(VDW )=1417.366 E(ELEC)=-21685.609 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=25.616 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.703 grad(E)=0.921 E(BOND)=559.040 E(ANGL)=222.740 | | E(DIHE)=2258.294 E(IMPR)=90.720 E(VDW )=1418.808 E(ELEC)=-21688.032 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=25.719 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17107.713 grad(E)=0.836 E(BOND)=558.994 E(ANGL)=222.767 | | E(DIHE)=2258.313 E(IMPR)=90.637 E(VDW )=1418.677 E(ELEC)=-21687.818 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=25.710 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17108.930 grad(E)=0.636 E(BOND)=559.620 E(ANGL)=222.479 | | E(DIHE)=2258.279 E(IMPR)=90.495 E(VDW )=1419.842 E(ELEC)=-21690.530 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=25.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17109.010 grad(E)=0.799 E(BOND)=559.912 E(ANGL)=222.438 | | E(DIHE)=2258.271 E(IMPR)=90.612 E(VDW )=1420.233 E(ELEC)=-21691.420 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=25.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17109.839 grad(E)=1.026 E(BOND)=560.693 E(ANGL)=222.407 | | E(DIHE)=2258.382 E(IMPR)=90.708 E(VDW )=1421.735 E(ELEC)=-21694.846 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=25.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17109.922 grad(E)=0.766 E(BOND)=560.466 E(ANGL)=222.383 | | E(DIHE)=2258.355 E(IMPR)=90.499 E(VDW )=1421.382 E(ELEC)=-21694.055 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=25.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17111.045 grad(E)=0.510 E(BOND)=560.659 E(ANGL)=222.326 | | E(DIHE)=2258.454 E(IMPR)=90.295 E(VDW )=1422.469 E(ELEC)=-21696.317 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=25.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17111.193 grad(E)=0.663 E(BOND)=560.910 E(ANGL)=222.380 | | E(DIHE)=2258.509 E(IMPR)=90.364 E(VDW )=1423.046 E(ELEC)=-21697.489 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=25.982 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17112.388 grad(E)=0.584 E(BOND)=560.491 E(ANGL)=221.806 | | E(DIHE)=2258.427 E(IMPR)=90.431 E(VDW )=1424.307 E(ELEC)=-21698.937 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=25.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17112.470 grad(E)=0.748 E(BOND)=560.445 E(ANGL)=221.678 | | E(DIHE)=2258.402 E(IMPR)=90.593 E(VDW )=1424.742 E(ELEC)=-21699.422 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=25.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17113.200 grad(E)=1.234 E(BOND)=560.067 E(ANGL)=221.635 | | E(DIHE)=2258.203 E(IMPR)=91.165 E(VDW )=1426.485 E(ELEC)=-21701.745 | | E(HARM)=0.000 E(CDIH)=5.129 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17113.363 grad(E)=0.835 E(BOND)=560.111 E(ANGL)=221.603 | | E(DIHE)=2258.260 E(IMPR)=90.740 E(VDW )=1425.954 E(ELEC)=-21701.051 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=25.886 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17114.265 grad(E)=0.715 E(BOND)=559.864 E(ANGL)=221.896 | | E(DIHE)=2258.159 E(IMPR)=90.795 E(VDW )=1427.238 E(ELEC)=-21703.115 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=25.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17114.265 grad(E)=0.722 E(BOND)=559.863 E(ANGL)=221.900 | | E(DIHE)=2258.159 E(IMPR)=90.801 E(VDW )=1427.250 E(ELEC)=-21703.134 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=25.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17115.180 grad(E)=0.525 E(BOND)=559.719 E(ANGL)=222.301 | | E(DIHE)=2258.094 E(IMPR)=90.628 E(VDW )=1428.260 E(ELEC)=-21705.007 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=25.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17115.315 grad(E)=0.711 E(BOND)=559.741 E(ANGL)=222.590 | | E(DIHE)=2258.062 E(IMPR)=90.721 E(VDW )=1428.834 E(ELEC)=-21706.049 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=25.778 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17115.932 grad(E)=1.058 E(BOND)=559.456 E(ANGL)=222.888 | | E(DIHE)=2257.826 E(IMPR)=91.155 E(VDW )=1430.328 E(ELEC)=-21708.408 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=25.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17116.047 grad(E)=0.731 E(BOND)=559.488 E(ANGL)=222.772 | | E(DIHE)=2257.892 E(IMPR)=90.833 E(VDW )=1429.899 E(ELEC)=-21707.742 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=25.748 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17116.917 grad(E)=0.534 E(BOND)=559.126 E(ANGL)=222.579 | | E(DIHE)=2257.856 E(IMPR)=90.692 E(VDW )=1431.006 E(ELEC)=-21709.047 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=25.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17116.950 grad(E)=0.637 E(BOND)=559.088 E(ANGL)=222.566 | | E(DIHE)=2257.849 E(IMPR)=90.742 E(VDW )=1431.270 E(ELEC)=-21709.353 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=25.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17117.705 grad(E)=0.662 E(BOND)=558.798 E(ANGL)=222.314 | | E(DIHE)=2257.970 E(IMPR)=90.637 E(VDW )=1432.291 E(ELEC)=-21710.532 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=25.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17117.712 grad(E)=0.733 E(BOND)=558.781 E(ANGL)=222.296 | | E(DIHE)=2257.984 E(IMPR)=90.674 E(VDW )=1432.407 E(ELEC)=-21710.664 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=25.651 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17118.627 grad(E)=0.509 E(BOND)=558.972 E(ANGL)=222.096 | | E(DIHE)=2257.975 E(IMPR)=90.629 E(VDW )=1433.613 E(ELEC)=-21712.584 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=25.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17118.664 grad(E)=0.609 E(BOND)=559.072 E(ANGL)=222.081 | | E(DIHE)=2257.974 E(IMPR)=90.711 E(VDW )=1433.917 E(ELEC)=-21713.059 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=25.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17119.563 grad(E)=0.469 E(BOND)=559.771 E(ANGL)=222.022 | | E(DIHE)=2257.975 E(IMPR)=90.664 E(VDW )=1434.992 E(ELEC)=-21715.591 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=25.531 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17119.702 grad(E)=0.651 E(BOND)=560.295 E(ANGL)=222.065 | | E(DIHE)=2257.980 E(IMPR)=90.798 E(VDW )=1435.623 E(ELEC)=-21717.051 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=25.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17120.221 grad(E)=1.192 E(BOND)=561.022 E(ANGL)=222.019 | | E(DIHE)=2257.975 E(IMPR)=91.142 E(VDW )=1437.282 E(ELEC)=-21720.241 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=25.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17120.394 grad(E)=0.765 E(BOND)=560.720 E(ANGL)=221.994 | | E(DIHE)=2257.975 E(IMPR)=90.794 E(VDW )=1436.724 E(ELEC)=-21719.181 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=25.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17121.141 grad(E)=0.588 E(BOND)=560.722 E(ANGL)=221.921 | | E(DIHE)=2257.923 E(IMPR)=90.660 E(VDW )=1437.837 E(ELEC)=-21720.748 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=25.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17121.145 grad(E)=0.635 E(BOND)=560.734 E(ANGL)=221.923 | | E(DIHE)=2257.919 E(IMPR)=90.686 E(VDW )=1437.935 E(ELEC)=-21720.883 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=25.446 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17121.863 grad(E)=0.455 E(BOND)=560.398 E(ANGL)=221.939 | | E(DIHE)=2257.831 E(IMPR)=90.492 E(VDW )=1438.762 E(ELEC)=-21721.752 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=25.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17121.985 grad(E)=0.624 E(BOND)=560.282 E(ANGL)=222.005 | | E(DIHE)=2257.781 E(IMPR)=90.528 E(VDW )=1439.279 E(ELEC)=-21722.285 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=25.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17122.496 grad(E)=0.943 E(BOND)=560.423 E(ANGL)=222.230 | | E(DIHE)=2257.800 E(IMPR)=90.640 E(VDW )=1440.532 E(ELEC)=-21724.485 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=25.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17122.576 grad(E)=0.670 E(BOND)=560.349 E(ANGL)=222.145 | | E(DIHE)=2257.794 E(IMPR)=90.461 E(VDW )=1440.193 E(ELEC)=-21723.897 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=25.428 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17123.346 grad(E)=0.463 E(BOND)=560.603 E(ANGL)=222.211 | | E(DIHE)=2257.840 E(IMPR)=90.348 E(VDW )=1441.069 E(ELEC)=-21725.807 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=25.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17123.425 grad(E)=0.599 E(BOND)=560.789 E(ANGL)=222.293 | | E(DIHE)=2257.863 E(IMPR)=90.416 E(VDW )=1441.459 E(ELEC)=-21726.642 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=25.425 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17124.154 grad(E)=0.650 E(BOND)=560.757 E(ANGL)=222.144 | | E(DIHE)=2257.867 E(IMPR)=90.659 E(VDW )=1442.468 E(ELEC)=-21728.432 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=25.436 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17124.159 grad(E)=0.707 E(BOND)=560.767 E(ANGL)=222.139 | | E(DIHE)=2257.867 E(IMPR)=90.718 E(VDW )=1442.560 E(ELEC)=-21728.593 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=25.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17124.904 grad(E)=0.556 E(BOND)=560.379 E(ANGL)=221.929 | | E(DIHE)=2257.820 E(IMPR)=90.754 E(VDW )=1443.648 E(ELEC)=-21729.773 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=25.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17124.905 grad(E)=0.565 E(BOND)=560.375 E(ANGL)=221.927 | | E(DIHE)=2257.820 E(IMPR)=90.761 E(VDW )=1443.666 E(ELEC)=-21729.791 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=25.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17125.547 grad(E)=0.467 E(BOND)=559.972 E(ANGL)=221.738 | | E(DIHE)=2257.764 E(IMPR)=90.662 E(VDW )=1444.306 E(ELEC)=-21730.292 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=25.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17125.637 grad(E)=0.652 E(BOND)=559.825 E(ANGL)=221.679 | | E(DIHE)=2257.736 E(IMPR)=90.740 E(VDW )=1444.656 E(ELEC)=-21730.560 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=25.443 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17126.095 grad(E)=0.864 E(BOND)=560.074 E(ANGL)=221.723 | | E(DIHE)=2257.722 E(IMPR)=90.749 E(VDW )=1445.581 E(ELEC)=-21732.210 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=25.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17126.170 grad(E)=0.605 E(BOND)=559.970 E(ANGL)=221.684 | | E(DIHE)=2257.725 E(IMPR)=90.616 E(VDW )=1445.327 E(ELEC)=-21731.762 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=25.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17126.804 grad(E)=0.447 E(BOND)=560.336 E(ANGL)=221.738 | | E(DIHE)=2257.709 E(IMPR)=90.504 E(VDW )=1445.859 E(ELEC)=-21733.230 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=25.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17126.902 grad(E)=0.614 E(BOND)=560.617 E(ANGL)=221.815 | | E(DIHE)=2257.702 E(IMPR)=90.579 E(VDW )=1446.171 E(ELEC)=-21734.074 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=25.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17127.364 grad(E)=0.934 E(BOND)=561.146 E(ANGL)=222.064 | | E(DIHE)=2257.585 E(IMPR)=90.964 E(VDW )=1447.039 E(ELEC)=-21736.439 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=25.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17127.437 grad(E)=0.662 E(BOND)=560.969 E(ANGL)=221.975 | | E(DIHE)=2257.616 E(IMPR)=90.724 E(VDW )=1446.802 E(ELEC)=-21735.803 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=25.467 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17128.101 grad(E)=0.451 E(BOND)=561.140 E(ANGL)=222.157 | | E(DIHE)=2257.513 E(IMPR)=90.769 E(VDW )=1447.425 E(ELEC)=-21737.361 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=25.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17128.143 grad(E)=0.556 E(BOND)=561.240 E(ANGL)=222.243 | | E(DIHE)=2257.483 E(IMPR)=90.874 E(VDW )=1447.627 E(ELEC)=-21737.858 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=25.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17128.822 grad(E)=0.400 E(BOND)=561.156 E(ANGL)=222.141 | | E(DIHE)=2257.506 E(IMPR)=90.760 E(VDW )=1448.196 E(ELEC)=-21738.847 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=25.498 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17128.920 grad(E)=0.540 E(BOND)=561.192 E(ANGL)=222.136 | | E(DIHE)=2257.522 E(IMPR)=90.825 E(VDW )=1448.516 E(ELEC)=-21739.388 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=25.498 | | 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= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-17129.504 grad(E)=0.709 E(BOND)=561.561 E(ANGL)=222.037 | | E(DIHE)=2257.658 E(IMPR)=90.919 E(VDW )=1449.381 E(ELEC)=-21741.365 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=25.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17129.528 grad(E)=0.584 E(BOND)=561.469 E(ANGL)=222.034 | | E(DIHE)=2257.635 E(IMPR)=90.836 E(VDW )=1449.234 E(ELEC)=-21741.037 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=25.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17129.921 grad(E)=0.725 E(BOND)=561.930 E(ANGL)=222.325 | | E(DIHE)=2257.733 E(IMPR)=90.775 E(VDW )=1450.033 E(ELEC)=-21742.968 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=25.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17129.978 grad(E)=0.514 E(BOND)=561.781 E(ANGL)=222.230 | | E(DIHE)=2257.706 E(IMPR)=90.685 E(VDW )=1449.823 E(ELEC)=-21742.464 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=25.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17130.449 grad(E)=0.411 E(BOND)=561.865 E(ANGL)=222.480 | | E(DIHE)=2257.732 E(IMPR)=90.518 E(VDW )=1450.300 E(ELEC)=-21743.527 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=25.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17130.517 grad(E)=0.572 E(BOND)=561.964 E(ANGL)=222.650 | | E(DIHE)=2257.748 E(IMPR)=90.526 E(VDW )=1450.568 E(ELEC)=-21744.116 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=25.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17130.901 grad(E)=0.701 E(BOND)=561.859 E(ANGL)=222.896 | | E(DIHE)=2257.724 E(IMPR)=90.420 E(VDW )=1451.331 E(ELEC)=-21745.203 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=25.350 | | E(COUP)=0.000 E(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 =-17130.936 grad(E)=0.528 E(BOND)=561.863 E(ANGL)=222.828 | | E(DIHE)=2257.728 E(IMPR)=90.358 E(VDW )=1451.158 E(ELEC)=-21744.960 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=25.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17131.442 grad(E)=0.398 E(BOND)=561.499 E(ANGL)=222.667 | | E(DIHE)=2257.660 E(IMPR)=90.253 E(VDW )=1451.645 E(ELEC)=-21745.267 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=25.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17131.551 grad(E)=0.570 E(BOND)=561.311 E(ANGL)=222.601 | | E(DIHE)=2257.611 E(IMPR)=90.295 E(VDW )=1452.003 E(ELEC)=-21745.487 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=25.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17131.833 grad(E)=0.916 E(BOND)=560.853 E(ANGL)=222.409 | | E(DIHE)=2257.532 E(IMPR)=90.698 E(VDW )=1452.824 E(ELEC)=-21746.289 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=25.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17131.950 grad(E)=0.560 E(BOND)=560.983 E(ANGL)=222.456 | | E(DIHE)=2257.559 E(IMPR)=90.397 E(VDW )=1452.534 E(ELEC)=-21746.010 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=25.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17132.492 grad(E)=0.368 E(BOND)=560.847 E(ANGL)=222.491 | | E(DIHE)=2257.580 E(IMPR)=90.430 E(VDW )=1453.060 E(ELEC)=-21747.007 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=25.342 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17132.602 grad(E)=0.486 E(BOND)=560.838 E(ANGL)=222.571 | | E(DIHE)=2257.596 E(IMPR)=90.565 E(VDW )=1453.434 E(ELEC)=-21747.701 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=25.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17133.156 grad(E)=0.432 E(BOND)=561.076 E(ANGL)=222.744 | | E(DIHE)=2257.605 E(IMPR)=90.680 E(VDW )=1454.025 E(ELEC)=-21749.329 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=25.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17133.165 grad(E)=0.489 E(BOND)=561.128 E(ANGL)=222.779 | | E(DIHE)=2257.606 E(IMPR)=90.734 E(VDW )=1454.111 E(ELEC)=-21749.560 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=25.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17133.723 grad(E)=0.527 E(BOND)=561.346 E(ANGL)=222.578 | | E(DIHE)=2257.669 E(IMPR)=90.697 E(VDW )=1454.765 E(ELEC)=-21750.792 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=25.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17133.723 grad(E)=0.523 E(BOND)=561.343 E(ANGL)=222.579 | | E(DIHE)=2257.668 E(IMPR)=90.695 E(VDW )=1454.760 E(ELEC)=-21750.783 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=25.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17134.027 grad(E)=0.828 E(BOND)=561.457 E(ANGL)=222.073 | | E(DIHE)=2257.744 E(IMPR)=90.880 E(VDW )=1455.493 E(ELEC)=-21751.643 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=25.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17134.107 grad(E)=0.545 E(BOND)=561.394 E(ANGL)=222.213 | | E(DIHE)=2257.720 E(IMPR)=90.698 E(VDW )=1455.262 E(ELEC)=-21751.376 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=25.215 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17134.582 grad(E)=0.416 E(BOND)=561.452 E(ANGL)=221.895 | | E(DIHE)=2257.752 E(IMPR)=90.635 E(VDW )=1455.760 E(ELEC)=-21752.009 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=25.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17134.611 grad(E)=0.519 E(BOND)=561.504 E(ANGL)=221.816 | | E(DIHE)=2257.763 E(IMPR)=90.676 E(VDW )=1455.918 E(ELEC)=-21752.206 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=25.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17134.925 grad(E)=0.655 E(BOND)=561.917 E(ANGL)=221.883 | | E(DIHE)=2257.767 E(IMPR)=90.701 E(VDW )=1456.485 E(ELEC)=-21753.548 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=25.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17134.959 grad(E)=0.485 E(BOND)=561.802 E(ANGL)=221.857 | | E(DIHE)=2257.766 E(IMPR)=90.617 E(VDW )=1456.350 E(ELEC)=-21753.232 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=25.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17135.387 grad(E)=0.337 E(BOND)=562.095 E(ANGL)=222.059 | | E(DIHE)=2257.678 E(IMPR)=90.593 E(VDW )=1456.680 E(ELEC)=-21754.365 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=25.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17135.471 grad(E)=0.461 E(BOND)=562.365 E(ANGL)=222.238 | | E(DIHE)=2257.620 E(IMPR)=90.662 E(VDW )=1456.907 E(ELEC)=-21755.134 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=25.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17135.809 grad(E)=0.714 E(BOND)=562.214 E(ANGL)=222.295 | | E(DIHE)=2257.575 E(IMPR)=90.820 E(VDW )=1457.345 E(ELEC)=-21755.951 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=25.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17135.835 grad(E)=0.556 E(BOND)=562.229 E(ANGL)=222.271 | | E(DIHE)=2257.584 E(IMPR)=90.721 E(VDW )=1457.252 E(ELEC)=-21755.780 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=25.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17136.286 grad(E)=0.354 E(BOND)=561.765 E(ANGL)=222.149 | | E(DIHE)=2257.669 E(IMPR)=90.546 E(VDW )=1457.589 E(ELEC)=-21755.922 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=25.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17136.313 grad(E)=0.431 E(BOND)=561.651 E(ANGL)=222.131 | | E(DIHE)=2257.697 E(IMPR)=90.548 E(VDW )=1457.697 E(ELEC)=-21755.965 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=25.116 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17136.735 grad(E)=0.312 E(BOND)=561.254 E(ANGL)=222.051 | | E(DIHE)=2257.717 E(IMPR)=90.465 E(VDW )=1457.914 E(ELEC)=-21756.076 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=25.116 | | 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= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-17136.855 grad(E)=0.446 E(BOND)=560.987 E(ANGL)=222.033 | | E(DIHE)=2257.737 E(IMPR)=90.495 E(VDW )=1458.111 E(ELEC)=-21756.171 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=25.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-17137.244 grad(E)=0.695 E(BOND)=561.180 E(ANGL)=222.089 | | E(DIHE)=2257.720 E(IMPR)=90.616 E(VDW )=1458.495 E(ELEC)=-21757.302 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=25.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17137.278 grad(E)=0.533 E(BOND)=561.111 E(ANGL)=222.058 | | E(DIHE)=2257.723 E(IMPR)=90.521 E(VDW )=1458.409 E(ELEC)=-21757.054 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=25.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17137.627 grad(E)=0.570 E(BOND)=561.331 E(ANGL)=221.954 | | E(DIHE)=2257.657 E(IMPR)=90.685 E(VDW )=1458.681 E(ELEC)=-21757.893 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=25.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17137.638 grad(E)=0.479 E(BOND)=561.286 E(ANGL)=221.961 | | E(DIHE)=2257.666 E(IMPR)=90.620 E(VDW )=1458.640 E(ELEC)=-21757.770 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=25.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17138.008 grad(E)=0.374 E(BOND)=561.312 E(ANGL)=221.771 | | E(DIHE)=2257.634 E(IMPR)=90.642 E(VDW )=1458.825 E(ELEC)=-21758.157 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=25.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17138.043 grad(E)=0.489 E(BOND)=561.351 E(ANGL)=221.710 | | E(DIHE)=2257.621 E(IMPR)=90.717 E(VDW )=1458.903 E(ELEC)=-21758.316 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=25.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17138.354 grad(E)=0.581 E(BOND)=561.244 E(ANGL)=221.471 | | E(DIHE)=2257.602 E(IMPR)=90.745 E(VDW )=1459.124 E(ELEC)=-21758.547 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=25.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17138.372 grad(E)=0.462 E(BOND)=561.250 E(ANGL)=221.507 | | E(DIHE)=2257.606 E(IMPR)=90.688 E(VDW )=1459.081 E(ELEC)=-21758.504 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=25.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17138.762 grad(E)=0.333 E(BOND)=561.091 E(ANGL)=221.379 | | E(DIHE)=2257.545 E(IMPR)=90.624 E(VDW )=1459.200 E(ELEC)=-21758.650 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=25.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17138.808 grad(E)=0.440 E(BOND)=561.057 E(ANGL)=221.342 | | E(DIHE)=2257.518 E(IMPR)=90.661 E(VDW )=1459.259 E(ELEC)=-21758.718 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=25.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17139.119 grad(E)=0.588 E(BOND)=561.315 E(ANGL)=221.574 | | E(DIHE)=2257.454 E(IMPR)=90.630 E(VDW )=1459.406 E(ELEC)=-21759.628 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=25.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17139.132 grad(E)=0.483 E(BOND)=561.259 E(ANGL)=221.527 | | E(DIHE)=2257.464 E(IMPR)=90.592 E(VDW )=1459.380 E(ELEC)=-21759.475 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=25.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17139.512 grad(E)=0.340 E(BOND)=561.597 E(ANGL)=221.765 | | E(DIHE)=2257.468 E(IMPR)=90.390 E(VDW )=1459.486 E(ELEC)=-21760.371 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=25.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17139.523 grad(E)=0.397 E(BOND)=561.683 E(ANGL)=221.824 | | E(DIHE)=2257.469 E(IMPR)=90.384 E(VDW )=1459.509 E(ELEC)=-21760.552 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=25.270 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17139.875 grad(E)=0.338 E(BOND)=561.774 E(ANGL)=221.832 | | E(DIHE)=2257.531 E(IMPR)=90.244 E(VDW )=1459.552 E(ELEC)=-21760.974 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=25.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17139.923 grad(E)=0.471 E(BOND)=561.862 E(ANGL)=221.862 | | E(DIHE)=2257.565 E(IMPR)=90.236 E(VDW )=1459.577 E(ELEC)=-21761.196 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=25.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17140.123 grad(E)=0.686 E(BOND)=561.931 E(ANGL)=221.805 | | E(DIHE)=2257.613 E(IMPR)=90.245 E(VDW )=1459.559 E(ELEC)=-21761.442 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=25.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17140.190 grad(E)=0.431 E(BOND)=561.886 E(ANGL)=221.810 | | E(DIHE)=2257.597 E(IMPR)=90.148 E(VDW )=1459.564 E(ELEC)=-21761.361 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=25.283 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17140.507 grad(E)=0.307 E(BOND)=561.764 E(ANGL)=221.717 | | E(DIHE)=2257.557 E(IMPR)=90.078 E(VDW )=1459.515 E(ELEC)=-21761.295 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=25.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17140.572 grad(E)=0.427 E(BOND)=561.726 E(ANGL)=221.679 | | E(DIHE)=2257.531 E(IMPR)=90.105 E(VDW )=1459.483 E(ELEC)=-21761.248 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=25.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17140.830 grad(E)=0.628 E(BOND)=561.640 E(ANGL)=221.765 | | E(DIHE)=2257.455 E(IMPR)=90.280 E(VDW )=1459.365 E(ELEC)=-21761.462 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=25.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17140.857 grad(E)=0.470 E(BOND)=561.643 E(ANGL)=221.734 | | E(DIHE)=2257.472 E(IMPR)=90.180 E(VDW )=1459.392 E(ELEC)=-21761.413 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=25.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17141.147 grad(E)=0.400 E(BOND)=561.602 E(ANGL)=221.888 | | E(DIHE)=2257.482 E(IMPR)=90.240 E(VDW )=1459.289 E(ELEC)=-21761.760 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=25.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17141.147 grad(E)=0.407 E(BOND)=561.602 E(ANGL)=221.892 | | E(DIHE)=2257.482 E(IMPR)=90.244 E(VDW )=1459.287 E(ELEC)=-21761.766 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=25.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17141.454 grad(E)=0.287 E(BOND)=561.391 E(ANGL)=221.947 | | E(DIHE)=2257.500 E(IMPR)=90.201 E(VDW )=1459.182 E(ELEC)=-21761.782 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=25.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17141.510 grad(E)=0.392 E(BOND)=561.295 E(ANGL)=222.008 | | E(DIHE)=2257.512 E(IMPR)=90.244 E(VDW )=1459.117 E(ELEC)=-21761.791 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=25.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17141.815 grad(E)=0.467 E(BOND)=560.797 E(ANGL)=221.941 | | E(DIHE)=2257.445 E(IMPR)=90.389 E(VDW )=1458.858 E(ELEC)=-21761.338 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=25.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17141.817 grad(E)=0.433 E(BOND)=560.827 E(ANGL)=221.942 | | E(DIHE)=2257.450 E(IMPR)=90.366 E(VDW )=1458.876 E(ELEC)=-21761.370 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=25.145 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 129 ========== set-i-atoms 44 ASP HB2 set-j-atoms 48 ARG HN R= 4.625 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.205 E(NOE)= 2.097 ========== spectrum 1 restraint 227 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 7.025 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.205 E(NOE)= 2.100 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.140 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.150 E(NOE)= 1.125 ========== spectrum 1 restraint 9 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.687 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.137 E(NOE)= 0.938 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.017 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.127 E(NOE)= 0.806 ========== spectrum 1 restraint 74 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB1 R= 3.666 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.146 E(NOE)= 1.070 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.113 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.163 E(NOE)= 1.329 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.677 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.157 E(NOE)= 1.239 ========== spectrum 1 restraint 104 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.510 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.150 E(NOE)= 1.125 ========== spectrum 1 restraint 122 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.466 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.166 E(NOE)= 1.378 ========== spectrum 1 restraint 129 ========== set-i-atoms 44 ASP HB2 set-j-atoms 48 ARG HN R= 4.625 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.205 E(NOE)= 2.097 ========== spectrum 1 restraint 227 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 7.025 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.205 E(NOE)= 2.100 ========== spectrum 1 restraint 237 ========== set-i-atoms 20 LYS HA set-j-atoms 68 GLU HG1 R= 5.654 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.154 E(NOE)= 1.182 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.529 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.179 E(NOE)= 1.597 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.418 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.188 E(NOE)= 1.771 ========== spectrum 1 restraint 712 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.055 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.145 E(NOE)= 1.050 ========== spectrum 1 restraint 717 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.366 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.116 E(NOE)= 0.675 ========== spectrum 1 restraint 772 ========== set-i-atoms 55 LYS HN set-j-atoms 63 LEU HG R= 5.649 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.149 E(NOE)= 1.105 ========== spectrum 1 restraint 969 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.753 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.113 E(NOE)= 0.637 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 17 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 17 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 17.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.196610E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.751 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.751060 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.271 1.329 -0.058 0.841 250.000 ( 56 C | 57 N ) 1.267 1.329 -0.062 0.947 250.000 ( 62 C | 63 N ) 1.279 1.329 -0.050 0.632 250.000 ( 76 N | 76 CA ) 1.404 1.458 -0.054 0.717 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188335E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 C | 6 N | 6 HN ) 113.979 119.249 -5.270 0.423 50.000 ( 14 HN | 14 N | 14 CA ) 114.178 119.237 -5.059 0.390 50.000 ( 13 C | 14 N | 14 HN ) 125.041 119.249 5.792 0.511 50.000 ( 22 N | 22 CA | 22 C ) 105.765 111.140 -5.375 2.200 250.000 ( 33 CG | 33 CD | 33 HD2 ) 115.717 110.382 5.335 0.434 50.000 ( 35 N | 35 CA | 35 C ) 106.876 111.908 -5.032 1.929 250.000 ( 44 HB2 | 44 CB | 44 CG ) 103.210 108.588 -5.377 0.440 50.000 ( 46 CB | 46 OG | 46 HG ) 103.842 109.497 -5.655 0.487 50.000 ( 56 N | 56 CA | 56 C ) 105.340 111.140 -5.800 2.562 250.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.817 120.002 -5.185 0.409 50.000 ( 63 N | 63 CA | 63 C ) 104.234 111.140 -6.905 3.631 250.000 ( 76 N | 76 CA | 76 HA ) 102.976 108.051 -5.075 0.392 50.000 ( 76 CB | 76 CA | 76 C ) 116.578 110.109 6.468 3.186 250.000 ( 89 N | 89 CA | 89 C ) 104.343 111.140 -6.796 3.518 250.000 ( 98 N | 98 CA | 98 C ) 107.368 112.500 -5.132 2.006 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.074 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07444 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 172.825 180.000 7.175 1.568 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -170.920 180.000 -9.080 2.511 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -174.895 180.000 -5.105 0.794 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 160.778 180.000 19.222 11.255 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -173.358 180.000 -6.642 1.344 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 169.956 180.000 10.044 3.073 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -170.809 180.000 -9.191 2.573 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.319 180.000 -6.681 1.360 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 167.971 180.000 12.029 4.408 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -173.468 180.000 -6.532 1.300 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.615 180.000 5.385 0.883 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -167.127 180.000 -12.873 5.048 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.644 180.000 -5.356 0.874 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -168.208 180.000 -11.792 4.236 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -171.016 180.000 -8.984 2.459 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.805 180.000 5.195 0.822 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 171.929 180.000 8.071 1.984 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) -174.976 180.000 -5.024 0.769 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -173.150 180.000 -6.850 1.429 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 174.456 180.000 5.544 0.936 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -171.443 180.000 -8.557 2.231 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -174.903 180.000 -5.097 0.791 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 22 RMS deviation= 1.634 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.63429 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 22.0000 (real) X-PLOR> X-PLOR> if ($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 4782 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4782 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 179561 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3498.600 grad(E)=2.775 E(BOND)=59.047 E(ANGL)=181.800 | | E(DIHE)=451.490 E(IMPR)=90.366 E(VDW )=-492.420 E(ELEC)=-3818.976 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=25.145 | | 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 | ------------------------------------------------------------------------------- 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 4782 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_2.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= 4782 current= 0 HEAP: maximum use= 2457862 current use= 822672 X-PLOR: total CPU time= 877.4100 s X-PLOR: entry time at 09:05:56 28-Dec-04 X-PLOR: exit time at 09:20:34 28-Dec-04