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: 3-Mar-04 18:08:58 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/lytle/celegans5073/9valid/c192/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: 3-Mar-04 17:53:48 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1385(MAXA= 36000) NBOND= 1392(MAXB= 36000) NTHETA= 2526(MAXT= 36000) NGRP= 92(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(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/lytle/celegans5073/9valid/c192/analyzed_input/analyzed_8." COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 406.134 COOR>REMARK E-NOE_restraints: 17.0845 COOR>REMARK E-CDIH_restraints: 0.784487 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.404566E-02 COOR>REMARK RMS-CDIH_restraints: 0.336084 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 0 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: 3-Mar-04 18:01:09 created by user: COOR>ATOM 1 HA MET 1 1.465 0.459 -2.010 1.00 0.00 COOR>ATOM 2 CB MET 1 3.361 0.808 -1.068 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 20:03:37 $ X-PLOR>!$RCSfile: waterrefine8.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 36.426000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.976000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.683000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -32.431000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.233000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.209000 X-PLOR>evaluate ($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= 2033(MAXA= 36000) NBOND= 1824(MAXB= 36000) NTHETA= 2742(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1394(MAXA= 36000) NBOND= 1398(MAXB= 36000) NTHETA= 2529(MAXT= 36000) NGRP= 95(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2042(MAXA= 36000) NBOND= 1830(MAXB= 36000) NTHETA= 2745(MAXT= 36000) NGRP= 311(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1466(MAXA= 36000) NBOND= 1446(MAXB= 36000) NTHETA= 2553(MAXT= 36000) NGRP= 119(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2114(MAXA= 36000) NBOND= 1878(MAXB= 36000) NTHETA= 2769(MAXT= 36000) NGRP= 335(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1478(MAXA= 36000) NBOND= 1454(MAXB= 36000) NTHETA= 2557(MAXT= 36000) NGRP= 123(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2126(MAXA= 36000) NBOND= 1886(MAXB= 36000) NTHETA= 2773(MAXT= 36000) NGRP= 339(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1571(MAXA= 36000) NBOND= 1516(MAXB= 36000) NTHETA= 2588(MAXT= 36000) NGRP= 154(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2219(MAXA= 36000) NBOND= 1948(MAXB= 36000) NTHETA= 2804(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1763(MAXA= 36000) NBOND= 1644(MAXB= 36000) NTHETA= 2652(MAXT= 36000) NGRP= 218(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2411(MAXA= 36000) NBOND= 2076(MAXB= 36000) NTHETA= 2868(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1814(MAXA= 36000) NBOND= 1678(MAXB= 36000) NTHETA= 2669(MAXT= 36000) NGRP= 235(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2462(MAXA= 36000) NBOND= 2110(MAXB= 36000) NTHETA= 2885(MAXT= 36000) NGRP= 451(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1844(MAXA= 36000) NBOND= 1698(MAXB= 36000) NTHETA= 2679(MAXT= 36000) NGRP= 245(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2492(MAXA= 36000) NBOND= 2130(MAXB= 36000) NTHETA= 2895(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2063(MAXA= 36000) NBOND= 1844(MAXB= 36000) NTHETA= 2752(MAXT= 36000) NGRP= 318(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2711(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 2968(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2072(MAXA= 36000) NBOND= 1850(MAXB= 36000) NTHETA= 2755(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2720(MAXA= 36000) NBOND= 2282(MAXB= 36000) NTHETA= 2971(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2072(MAXA= 36000) NBOND= 1850(MAXB= 36000) NTHETA= 2755(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2720(MAXA= 36000) NBOND= 2282(MAXB= 36000) NTHETA= 2971(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2072(MAXA= 36000) NBOND= 1850(MAXB= 36000) NTHETA= 2755(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2720(MAXA= 36000) NBOND= 2282(MAXB= 36000) NTHETA= 2971(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2072(MAXA= 36000) NBOND= 1850(MAXB= 36000) NTHETA= 2755(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2720(MAXA= 36000) NBOND= 2282(MAXB= 36000) NTHETA= 2971(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2189(MAXA= 36000) NBOND= 1928(MAXB= 36000) NTHETA= 2794(MAXT= 36000) NGRP= 360(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2837(MAXA= 36000) NBOND= 2360(MAXB= 36000) NTHETA= 3010(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2387(MAXA= 36000) NBOND= 2060(MAXB= 36000) NTHETA= 2860(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3035(MAXA= 36000) NBOND= 2492(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2492(MAXA= 36000) NBOND= 2130(MAXB= 36000) NTHETA= 2895(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3140(MAXA= 36000) NBOND= 2562(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2678(MAXA= 36000) NBOND= 2254(MAXB= 36000) NTHETA= 2957(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3326(MAXA= 36000) NBOND= 2686(MAXB= 36000) NTHETA= 3173(MAXT= 36000) NGRP= 739(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2687(MAXA= 36000) NBOND= 2260(MAXB= 36000) NTHETA= 2960(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3335(MAXA= 36000) NBOND= 2692(MAXB= 36000) NTHETA= 3176(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2861(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3018(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3509(MAXA= 36000) NBOND= 2808(MAXB= 36000) NTHETA= 3234(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2957(MAXA= 36000) NBOND= 2440(MAXB= 36000) NTHETA= 3050(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3605(MAXA= 36000) NBOND= 2872(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 832(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3173(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3821(MAXA= 36000) NBOND= 3016(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3233(MAXA= 36000) NBOND= 2624(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 708(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3881(MAXA= 36000) NBOND= 3056(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3233(MAXA= 36000) NBOND= 2624(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 708(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3881(MAXA= 36000) NBOND= 3056(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3233(MAXA= 36000) NBOND= 2624(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 708(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3881(MAXA= 36000) NBOND= 3056(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3233(MAXA= 36000) NBOND= 2624(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 708(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3881(MAXA= 36000) NBOND= 3056(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3287(MAXA= 36000) NBOND= 2660(MAXB= 36000) NTHETA= 3160(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3935(MAXA= 36000) NBOND= 3092(MAXB= 36000) NTHETA= 3376(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3452(MAXA= 36000) NBOND= 2770(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 781(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4100(MAXA= 36000) NBOND= 3202(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 997(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3509(MAXA= 36000) NBOND= 2808(MAXB= 36000) NTHETA= 3234(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4157(MAXA= 36000) NBOND= 3240(MAXB= 36000) NTHETA= 3450(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3626(MAXA= 36000) NBOND= 2886(MAXB= 36000) NTHETA= 3273(MAXT= 36000) NGRP= 839(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4274(MAXA= 36000) NBOND= 3318(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3827(MAXA= 36000) NBOND= 3020(MAXB= 36000) NTHETA= 3340(MAXT= 36000) NGRP= 906(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4475(MAXA= 36000) NBOND= 3452(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3896(MAXA= 36000) NBOND= 3066(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 929(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4544(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 3579(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3944(MAXA= 36000) NBOND= 3098(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4592(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 1161(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) VECTOR: minimum of selected elements = 1386.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1385 atoms have been selected out of 4025 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/lytle/celegans5073/9valid/c192/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 84 and name HA ) (resid 84 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HA ) (resid 14 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HA ) (resid 62 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 57 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 2 and name HA ) (resid 3 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 23 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 6 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HB ) (resid 12 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HN ) (resid 13 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 26 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 24 and name HA ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HA ) (resid 27 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HB2 ) (resid 35 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 40 and name HA2 ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 40 and name HA1 ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 50 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 50 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 80 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HB2 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HB1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 51 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HN ) (resid 55 and name HA ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 59 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB2 ) (resid 58 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA1 ) (resid 60 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA2 ) (resid 60 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HB ) (resid 63 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 64 and name HA1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 64 and name HA2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 64 and name HA2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB2 ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HN ) (resid 73 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 75 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HB ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 80 and name HA ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 81 and name HA ) (resid 82 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 83 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 86 and name HA# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 52 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB1 ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB2 ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HB1 ) (resid 35 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB2 ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HA ) (resid 32 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 66 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB2 ) (resid 24 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 5 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 77 and name HB# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 44 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 77 and name HB# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 57 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 50 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 61 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 3 and name HG2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HE1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB2 ) (resid 73 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HG ) (resid 73 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB2 ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB2 ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB1 ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HG ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA1 ) (resid 67 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA1 ) (resid 67 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA2 ) (resid 67 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 3 and name HG1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG1 ) (resid 4 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 21 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HG ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HB ) (resid 18 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HB ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG12 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG11 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 15 and name HB# ) (resid 16 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HD1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HD1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HD1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HD2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD1 ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 17 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 17 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 18 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 19 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 20 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 20 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD1 ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HA ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HG# ) (resid 22 and name HN ) 0.000 0.000 5.790 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HD2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA2 ) (resid 67 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD2 ) 0.000 0.000 6.590 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD1 ) 0.000 0.000 6.590 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HG1 ) (resid 26 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HG2 ) (resid 26 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 24 and name HA ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD1 ) (resid 26 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 31 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 27 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 31 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 27 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD1 ) (resid 26 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD2 ) (resid 26 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HA ) (resid 26 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB1 ) (resid 64 and name HA2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HG ) (resid 32 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 32 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 32 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB2 ) (resid 33 and name HE1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB2 ) (resid 33 and name HE2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB1 ) (resid 33 and name HE1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HG# ) (resid 34 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 33 and name HD2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HD2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HG2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HG1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HG1 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HG2 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HG ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 42 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 42 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 42 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HG ) (resid 38 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HG ) (resid 38 and name HA ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG2 ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG2 ) (resid 47 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE2 ) (resid 46 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HA ) (resid 47 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HA ) (resid 47 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HG2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HD2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HD2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG2 ) (resid 50 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 77 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HG ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 51 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 77 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 77 and name HB# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 56 and name HG2 ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HG1 ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB1 ) 0.000 0.000 7.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 58 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HE2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB2 ) (resid 58 and name HE2 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB1 ) (resid 58 and name HE2 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HE1 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HE2 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HD# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 58 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG1 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HG1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 58 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG2 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HG2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 59 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 59 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HG1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG1 ) (resid 61 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 60 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG2 ) (resid 61 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HG ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HB# ) (resid 64 and name HA1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB2 ) (resid 64 and name HA1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB1 ) (resid 64 and name HA1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HB# ) (resid 64 and name HA2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB2 ) (resid 64 and name HA2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 64 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 64 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB2 ) (resid 78 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HG2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HG1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HA ) (resid 69 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 69 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HG ) (resid 72 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 73 and name HA ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 73 and name HB ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB1 ) (resid 73 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG2 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG1 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HD2 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HD1 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 75 and name HA ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB1 ) (resid 76 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB1 ) (resid 76 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HG1 ) (resid 79 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 58 and name HB1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 58 and name HB1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 69 and name HA ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 79 and name HA ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 48 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HD1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD1 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD2 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 33 and name HD1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 66 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 66 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 32 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 42 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB1 ) (resid 78 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HB2 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB2 ) (resid 78 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB1 ) (resid 78 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 77 and name HE# ) 0.000 0.000 7.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 51 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB1 ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG2 ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG1 ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 80 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HA ) (resid 61 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 22 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HA ) (resid 9 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 35 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 37 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 37 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 57 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 57 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 61 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 71 and name HA ) (resid 71 and name HD2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 71 and name HA ) (resid 71 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 68 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 68 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 7 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HA ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HA ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HD# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HD2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HD1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HD1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HD2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 7 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD2# ) (resid 8 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD1# ) (resid 8 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 10 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 22 and name HE# ) 0.000 0.000 7.850 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 22 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 79 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 10 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 14 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 80 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 12 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 82 and name HG1# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 82 and name HG1# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 13 and name HB# ) (resid 14 and name HB ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 13 and name HB# ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HB# ) 0.000 0.000 7.000 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HB2 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HB1 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HD# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 68 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 68 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HG1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HG2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB2 ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB2 ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 24 and name HB# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 24 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 7.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 26 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB2 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB1 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB1 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 64 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 64 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HB2 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 64 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 29 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD2# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 41 and name HG2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 43 and name HG1# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HG2# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HG1# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HD1# ) (resid 38 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HD2# ) (resid 38 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HA ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HG1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG2 ) (resid 48 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 82 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 84 and name HG2# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 84 and name HG2# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 82 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HB# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE1 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE2 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 48 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HG ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 81 and name HA ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 82 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 49 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 79 and name HD1# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 58 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE21 ) (resid 57 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG1 ) (resid 62 and name HG2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG2 ) (resid 62 and name HG2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 60 and name HB# ) (resid 62 and name HG2# ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HB2 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HB1 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 61 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HA ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD1# ) (resid 72 and name HA2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD1# ) (resid 72 and name HA1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HB# ) 0.000 0.000 6.660 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 79 and name HG2# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HD1# ) (resid 80 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HA ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HG2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 64 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 43 and name HG1# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG1 ) (resid 48 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 43 and name HG2# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB1 ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 24 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD1 ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD2 ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB1 ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HG1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 79 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG2 ) (resid 57 and name HD2# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG1 ) (resid 57 and name HD2# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 57 and name HD2# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 57 and name HD2# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 81 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HA ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 82 and name HG1# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 82 and name HG1# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 80 and name HE1 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB1 ) (resid 25 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB2 ) (resid 25 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HA ) (resid 25 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB1 ) (resid 81 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB2 ) (resid 81 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 47 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 83 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 24 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 24 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 4 and name HA ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 61 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB2 ) (resid 7 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB1 ) (resid 7 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 20 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.460 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 22 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 23 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 84 and name HB ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 22 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 87 and name HA# ) (resid 89 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HA ) (resid 18 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 64 and name HA2 ) (resid 66 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 52 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 34 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 64 and name HA1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HN ) (resid 82 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 82 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 85 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HB ) (resid 85 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 2 and name HN ) (resid 2 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB1 ) (resid 67 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HB1 ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 62 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HB2 ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HB ) (resid 41 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 76 and name HN ) (resid 77 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HA ) (resid 14 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 80 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HA ) (resid 87 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB1 ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 9 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 28 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 78 and name HA ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 21 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 32 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 31 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 76 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 82 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 22 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 79 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 51 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB1 ) (resid 58 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 64 and name HA1 ) (resid 66 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB1 ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HB ) (resid 80 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 81 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HB# ) (resid 90 and name HN ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 87 and name HA# ) (resid 90 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 11 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HA ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 17 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB1 ) (resid 24 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HB# ) (resid 25 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HB ) (resid 81 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HD2 ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HG2 ) (resid 79 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG1 ) (resid 47 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HG1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HB# ) (resid 24 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 24 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 3 and name HG2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HB ) (resid 61 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HG2 ) (resid 20 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HG12 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HG11 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 60 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 48 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HD# ) (resid 70 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 89 and name HN ) (resid 89 and name HG# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 77 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 89 and name HG# ) (resid 90 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 73 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HD# ) (resid 71 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD2 ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HG2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 78 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HG2 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 52 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 29 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG1 ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HD# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 80 and name HE1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HD# ) (resid 67 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HB1 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB2 ) (resid 56 and name HE21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 41 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HN ) (resid 88 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 29 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HG ) (resid 76 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 76 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 76 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HE21 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HE22 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 80 and name HE1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 53 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 59 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 58 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 58 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG1 ) (resid 50 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 88 and name HD22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 88 and name HD22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 16 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 24 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 69 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 73 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 78 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HE1 ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HN ) (resid 5 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 88 and name HA ) (resid 88 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HA ) (resid 88 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HN ) (resid 88 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG2 ) (resid 4 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 41 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HG ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HG ) (resid 77 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HN ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HG1 ) (resid 20 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 3 and name HG1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HG1 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB1 ) (resid 56 and name HE21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HG ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HG ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HG ) (resid 70 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HG ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HG ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HG ) (resid 30 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HN ) (resid 79 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HG2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HD2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 49 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 2 and name HG2# ) (resid 3 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 24 and name HB# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 62 and name HG2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 5 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 63 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD2# ) (resid 36 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 13 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 62 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 29 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HG1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 82 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG1# ) (resid 88 and name HD21 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HB# ) (resid 88 and name HD21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG1# ) (resid 88 and name HD22 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE21 ) (resid 57 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE22 ) (resid 57 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE22 ) (resid 57 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 14 and name HN ) (resid 14 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 85 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG1# ) (resid 40 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 58 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 9 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HD2# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 82 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD1# ) (resid 36 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 79 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HB# ) (resid 88 and name HD22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 69 and name HA ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 74 and name HA ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 73 and name HB ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB1 ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 6 and name HN ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 75 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 69 and name HN ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 15 and name HN ) (resid 16 and name HD# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 24 and name HA ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 74 and name HA ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD2 ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 18 and name HG# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 18 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HE# ) (resid 18 and name HG# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HA ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB2 ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB1 ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD1 ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB2 ) (resid 22 and name HE# ) 0.000 0.000 6.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB1 ) (resid 22 and name HE# ) 0.000 0.000 6.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB2 ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB1 ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB2 ) 0.000 0.000 7.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB2 ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HA ) 0.000 0.000 7.440 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 77 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 77 and name HD# ) 0.000 0.000 6.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 77 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB2 ) (resid 77 and name HE# ) 0.000 0.000 7.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB2 ) (resid 77 and name HE# ) 0.000 0.000 6.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB1 ) (resid 77 and name HE# ) 0.000 0.000 6.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB2 ) (resid 80 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 80 and name HE1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB1 ) (resid 80 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 80 and name HD2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 80 and name HE1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD2 ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB1 ) (resid 77 and name HE# ) 0.000 0.000 7.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 53 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 75 and name HN ) 0.000 0.000 7.420 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 55 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 51 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 24 and name HB# ) 0.000 0.000 6.990 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 3 and name HG# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 3 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 3 and name HB# ) (resid 4 and name HG# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 4 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 4 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 5 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 5 and name HE# ) 0.000 0.000 7.830 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 25 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 5 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 6 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HB# ) 0.000 0.000 7.150 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HB2 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HB1 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HG# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HD# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 22 and name HN ) 0.000 0.000 7.030 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 22 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HB# ) 0.000 0.000 8.500 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HG# ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HG2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HG1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HD# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.850 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 22 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 7 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB# ) (resid 6 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB# ) (resid 7 and name HG ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB# ) (resid 7 and name HD# ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 7 and name HD# ) 0.000 0.000 10.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HD# ) 0.000 0.000 8.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 73 and name HG# ) 0.000 0.000 8.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 75 and name HB# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB# ) 0.000 0.000 6.760 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HD# ) 0.000 0.000 9.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 73 and name HG# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 74 and name HD# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 6 and name HB# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 7 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 7 and name HB# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB# ) (resid 76 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB# ) (resid 76 and name HA# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB2 ) (resid 76 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB2 ) (resid 76 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HB# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB# ) (resid 22 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 21 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 22 and name HN ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 22 and name HA ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 8.900 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 75 and name HA ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 76 and name HN ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.180 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 77 and name HB# ) 0.000 0.000 8.260 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 78 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 78 and name HA ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 9 and name HG1# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 17 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 10 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HB# ) 0.000 0.000 6.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HG# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 80 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD# ) 0.000 0.000 5.740 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 11 and name HB ) (resid 39 and name HG# ) 0.000 0.000 6.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HG# ) 0.000 0.000 7.100 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 12 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 82 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB# ) (resid 82 and name HG# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 82 and name HG2# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 82 and name HG2# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HA ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HB ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HG# ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 82 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 82 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 83 and name HB# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HB2 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HB1 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 88 and name HD2# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 88 and name HD21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 88 and name HD21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HN ) (resid 82 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 13 and name HA ) (resid 88 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HB# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HD# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HA ) (resid 19 and name HG# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 18 and name HB# ) (resid 20 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 18 and name HG# ) (resid 20 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 20 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB# ) (resid 21 and name HN ) 0.000 0.000 5.790 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 20 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 22 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD# ) (resid 21 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD# ) (resid 22 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HG# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HD# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB# ) (resid 23 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB# ) (resid 68 and name HD# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 68 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 68 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD# ) 0.000 0.000 6.450 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 31 and name HD# ) 0.000 0.000 8.930 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 6.800 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 35 and name HD# ) 0.000 0.000 9.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB# ) (resid 25 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD# ) (resid 26 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD2 ) (resid 26 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HN ) (resid 25 and name HA# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HB# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HD# ) 0.000 0.000 7.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB# ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 25 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 25 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 67 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 67 and name HB# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 68 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HG# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 68 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB# ) (resid 68 and name HG ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB# ) (resid 68 and name HD# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB2 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG# ) (resid 27 and name HN ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG# ) (resid 31 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG# ) (resid 68 and name HD# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 64 and name HA# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 29 and name HB# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 64 and name HA# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 64 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 64 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 65 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HD# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 64 and name HA# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB# ) (resid 30 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB# ) (resid 64 and name HA# ) 0.000 0.000 4.530 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HG ) (resid 64 and name HA# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HG ) (resid 71 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 31 and name HN ) 0.000 0.000 7.910 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.850 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 8.790 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 61 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 61 and name HA ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 61 and name HB# ) 0.000 0.000 5.190 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HB1 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 62 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 62 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 63 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 64 and name HN ) 0.000 0.000 7.730 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 64 and name HA# ) 0.000 0.000 5.580 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 66 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 71 and name HB# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 71 and name HD# ) 0.000 0.000 10.700 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 64 and name HA# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 29 and name HA ) (resid 33 and name HE# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD2# ) (resid 30 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD2# ) (resid 64 and name HA# ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD2# ) (resid 65 and name HA ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 30 and name HB# ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 31 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 35 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 31 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 33 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 34 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 35 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 35 and name HG ) 0.000 0.000 6.020 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HE# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 35 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 43 and name HG# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE# ) (resid 46 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE# ) (resid 46 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE2 ) (resid 46 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE# ) (resid 48 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 2.810 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HD# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 43 and name HG# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 43 and name HG# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB1 ) (resid 33 and name HE2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 7.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 33 and name HE# ) (resid 34 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HE# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 37 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HG# ) (resid 34 and name HE# ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HG# ) (resid 35 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HD# ) (resid 35 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 39 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 43 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 39 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB# ) (resid 38 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB# ) (resid 39 and name HG# ) 0.000 0.000 7.910 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD# ) (resid 38 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD# ) (resid 39 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 43 and name HG# ) 0.000 0.000 7.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB# ) (resid 43 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB# ) (resid 43 and name HG# ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 43 and name HG2# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 37 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 40 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 41 and name HG2# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 42 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 42 and name HA ) 0.000 0.000 5.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 43 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HG2# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HG1# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 38 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 37 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB# ) (resid 37 and name HG ) 0.000 0.000 2.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB# ) (resid 40 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HD# ) (resid 39 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 38 and name HG# ) (resid 39 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HG# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 40 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 40 and name HA# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 41 and name HB ) 0.000 0.000 7.190 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 45 and name HB# ) 0.000 0.000 6.170 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB# ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HG# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 42 and name HB ) (resid 43 and name HG# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HB# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 4.800 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG# ) (resid 44 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 46 and name HB# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB# ) (resid 46 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HB# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 84 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HA ) (resid 84 and name HG# ) 0.000 0.000 7.840 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 48 and name HD1# ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 47 and name HN ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 48 and name HD1# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 82 and name HG# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 84 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 82 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB# ) (resid 82 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB# ) (resid 82 and name HG# ) 0.000 0.000 6.840 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 82 and name HG2# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 82 and name HG2# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 6.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HG# ) (resid 84 and name HG# ) 0.000 0.000 6.740 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD# ) (resid 82 and name HG# ) 0.000 0.000 7.780 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 82 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 82 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD# ) (resid 84 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 84 and name HG1# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 84 and name HG1# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 48 and name HB ) (resid 61 and name HB# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HB# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HG# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HB# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 57 and name HD# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE21 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE22 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 57 and name HD# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 57 and name HD1# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 57 and name HD1# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 80 and name HB# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 80 and name HD2 ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG# ) (resid 57 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG2 ) (resid 57 and name HD1# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG1 ) (resid 57 and name HD1# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE2# ) (resid 57 and name HD# ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 57 and name HD# ) 0.000 0.000 7.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 58 and name HB# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 61 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB# ) (resid 58 and name HB# ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 58 and name HB2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 58 and name HB2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB# ) (resid 61 and name HD# ) 0.000 0.000 7.710 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 52 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 73 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.390 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 72 and name HA# ) 0.000 0.000 8.050 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD2# ) (resid 72 and name HA2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD2# ) (resid 72 and name HA1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 73 and name HA ) 0.000 0.000 5.960 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 77 and name HD# ) 0.000 0.000 8.220 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 77 and name HE# ) 0.000 0.000 8.650 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 58 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 57 and name HD# ) 0.000 0.000 7.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 78 and name HB# ) 0.000 0.000 5.660 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HB# ) 0.000 0.000 8.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB# ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD# ) 0.000 0.000 8.120 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 57 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB# ) (resid 58 and name HG# ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB# ) (resid 56 and name HE2# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB2 ) (resid 56 and name HE22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB1 ) (resid 56 and name HE22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HB# ) (resid 56 and name HE2# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 56 and name HA ) (resid 56 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HD# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 58 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB# ) (resid 58 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB# ) (resid 59 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 58 and name HN ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 58 and name HA ) 0.000 0.000 7.630 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 59 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 59 and name HA# ) 0.000 0.000 6.110 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 60 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HE# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB# ) (resid 58 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB2 ) (resid 58 and name HE1 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB1 ) (resid 58 and name HE1 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB# ) (resid 77 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 61 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG# ) (resid 62 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HD# ) (resid 62 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 71 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 71 and name HG ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 6.530 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 64 and name HA# ) (resid 66 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 65 and name HN ) (resid 66 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 71 and name HD# ) 0.000 0.000 7.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB# ) (resid 71 and name HG ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 67 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 70 and name HN ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 71 and name HG ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 71 and name HD# ) 0.000 0.000 7.740 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 66 and name HD# ) (resid 71 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 71 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 71 and name HD# ) 0.000 0.000 7.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 69 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 70 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 68 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB# ) (resid 69 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB# ) (resid 73 and name HB ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB# ) (resid 73 and name HG# ) 0.000 0.000 8.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 68 and name HD# ) (resid 69 and name HN ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HD# ) (resid 71 and name HB# ) 0.000 0.000 8.450 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HB# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 70 and name HB# ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB# ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 8.980 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB# ) (resid 72 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 73 and name HN ) (resid 73 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 74 and name HA ) 0.000 0.000 7.000 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 77 and name HB# ) 0.000 0.000 8.960 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 77 and name HD# ) 0.000 0.000 10.230 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HA ) (resid 75 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 77 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 77 and name HD# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HD# ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 75 and name HB# ) (resid 77 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HD# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB# ) (resid 80 and name HD2 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HD2 ) (resid 82 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 80 and name HE1 ) (resid 82 and name HG# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 81 and name HA ) (resid 82 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 82 and name HA ) (resid 83 and name HB# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 82 and name HG# ) (resid 83 and name HN ) 0.000 0.000 6.290 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HG# ) (resid 84 and name HN ) 0.000 0.000 8.030 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 88 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB# ) (resid 85 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 84 and name HG# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 85 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 85 and name HB ) 0.000 0.000 7.720 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 86 and name HN ) 0.000 0.000 7.930 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 88 and name HB# ) 0.000 0.000 8.960 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 88 and name HD2# ) 0.000 0.000 7.720 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD21 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD22 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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/lytle/celegans5073/9valid/c192/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 1 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -66.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -38.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -41.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 142 18 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2640 atoms have been selected out of 4025 SELRPN: 2640 atoms have been selected out of 4025 SELRPN: 2640 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1385 atoms have been selected out of 4025 SELRPN: 1385 atoms have been selected out of 4025 SELRPN: 1385 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1385 atoms have been selected out of 4025 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7920 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 399736 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7591.238 grad(E)=17.498 E(BOND)=235.388 E(ANGL)=205.870 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=828.992 E(ELEC)=-9531.262 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7675.885 grad(E)=16.328 E(BOND)=241.578 E(ANGL)=214.865 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=820.906 E(ELEC)=-9623.008 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7754.694 grad(E)=16.206 E(BOND)=302.749 E(ANGL)=301.708 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=803.359 E(ELEC)=-9832.283 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7875.959 grad(E)=15.480 E(BOND)=393.749 E(ANGL)=245.971 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=788.766 E(ELEC)=-9974.218 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7927.866 grad(E)=15.694 E(BOND)=562.084 E(ANGL)=212.346 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=772.947 E(ELEC)=-10145.016 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8097.486 grad(E)=15.448 E(BOND)=593.102 E(ANGL)=214.320 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=778.026 E(ELEC)=-10352.706 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8209.159 grad(E)=16.638 E(BOND)=824.624 E(ANGL)=230.570 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=797.407 E(ELEC)=-10731.535 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8499.172 grad(E)=18.215 E(BOND)=719.645 E(ANGL)=267.862 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=837.756 E(ELEC)=-10994.208 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8499.462 grad(E)=18.406 E(BOND)=719.668 E(ANGL)=273.891 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=839.835 E(ELEC)=-11002.630 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8779.001 grad(E)=17.455 E(BOND)=723.483 E(ANGL)=281.737 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=886.619 E(ELEC)=-11340.614 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-8786.306 grad(E)=16.843 E(BOND)=709.019 E(ANGL)=254.277 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=877.535 E(ELEC)=-11296.910 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8908.390 grad(E)=15.793 E(BOND)=528.139 E(ANGL)=236.483 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=867.610 E(ELEC)=-11210.395 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-8910.069 grad(E)=15.565 E(BOND)=541.795 E(ANGL)=229.316 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=868.506 E(ELEC)=-11219.460 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8966.993 grad(E)=15.186 E(BOND)=467.560 E(ANGL)=214.518 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=865.255 E(ELEC)=-11184.099 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-8979.271 grad(E)=15.398 E(BOND)=429.242 E(ANGL)=216.871 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=863.208 E(ELEC)=-11158.365 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9020.262 grad(E)=15.569 E(BOND)=380.931 E(ANGL)=273.856 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=852.033 E(ELEC)=-11196.855 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9022.043 grad(E)=15.355 E(BOND)=387.615 E(ANGL)=257.123 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=853.777 E(ELEC)=-11190.332 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9084.766 grad(E)=15.249 E(BOND)=353.784 E(ANGL)=253.192 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=847.334 E(ELEC)=-11208.850 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-9145.985 grad(E)=15.845 E(BOND)=346.134 E(ANGL)=250.648 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=838.707 E(ELEC)=-11251.248 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9308.323 grad(E)=15.902 E(BOND)=427.776 E(ANGL)=231.056 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=811.803 E(ELEC)=-11448.732 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399977 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-9324.596 grad(E)=16.530 E(BOND)=490.237 E(ANGL)=245.877 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=805.372 E(ELEC)=-11535.855 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9339.041 grad(E)=17.240 E(BOND)=800.108 E(ANGL)=280.971 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=777.003 E(ELEC)=-11866.896 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-9418.306 grad(E)=15.269 E(BOND)=615.460 E(ANGL)=218.225 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=787.365 E(ELEC)=-11709.130 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9450.666 grad(E)=15.120 E(BOND)=563.626 E(ANGL)=215.926 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=785.276 E(ELEC)=-11685.268 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-9472.722 grad(E)=15.399 E(BOND)=499.115 E(ANGL)=220.513 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=782.073 E(ELEC)=-11644.197 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9510.541 grad(E)=15.513 E(BOND)=423.601 E(ANGL)=254.483 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=784.571 E(ELEC)=-11642.970 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9514.644 grad(E)=15.231 E(BOND)=437.777 E(ANGL)=237.172 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=783.815 E(ELEC)=-11643.182 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9558.181 grad(E)=15.137 E(BOND)=391.794 E(ANGL)=243.782 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=790.933 E(ELEC)=-11654.465 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0009 ----------------------- | Etotal =-9593.762 grad(E)=15.544 E(BOND)=339.364 E(ANGL)=266.948 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=807.746 E(ELEC)=-11677.594 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-9699.558 grad(E)=15.403 E(BOND)=392.975 E(ANGL)=231.548 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=830.184 E(ELEC)=-11824.039 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-9705.532 grad(E)=15.819 E(BOND)=423.197 E(ANGL)=235.360 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=839.753 E(ELEC)=-11873.615 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-9761.233 grad(E)=16.725 E(BOND)=455.166 E(ANGL)=259.759 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=872.203 E(ELEC)=-12018.134 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-9773.685 grad(E)=15.846 E(BOND)=435.671 E(ANGL)=232.606 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=860.847 E(ELEC)=-11972.583 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400347 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-9831.146 grad(E)=15.503 E(BOND)=528.023 E(ANGL)=246.926 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=875.652 E(ELEC)=-12151.520 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-9833.682 grad(E)=15.278 E(BOND)=507.740 E(ANGL)=236.928 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=872.795 E(ELEC)=-12120.918 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-9867.027 grad(E)=15.106 E(BOND)=524.735 E(ANGL)=225.644 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=884.572 E(ELEC)=-12171.752 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-9871.509 grad(E)=15.295 E(BOND)=537.542 E(ANGL)=228.915 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=891.514 E(ELEC)=-12199.254 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-9913.420 grad(E)=15.269 E(BOND)=480.509 E(ANGL)=225.248 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=894.302 E(ELEC)=-12183.251 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-9919.459 grad(E)=15.478 E(BOND)=462.628 E(ANGL)=226.306 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=896.288 E(ELEC)=-12174.455 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-9946.706 grad(E)=15.603 E(BOND)=444.282 E(ANGL)=256.410 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=904.994 E(ELEC)=-12222.165 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4025 X-PLOR> vector do (refx=x) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4025 SELRPN: 0 atoms have been selected out of 4025 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12075 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 400486 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 =-9946.706 grad(E)=15.603 E(BOND)=444.282 E(ANGL)=256.410 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=904.994 E(ELEC)=-12222.165 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9943.730 grad(E)=15.181 E(BOND)=433.310 E(ANGL)=254.181 | | E(DIHE)=648.975 E(IMPR)=21.305 E(VDW )=902.972 E(ELEC)=-12222.286 | | E(HARM)=0.001 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=17.045 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9931.682 grad(E)=15.487 E(BOND)=441.935 E(ANGL)=255.936 | | E(DIHE)=649.008 E(IMPR)=21.208 E(VDW )=904.565 E(ELEC)=-12222.191 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=17.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-9946.855 grad(E)=15.600 E(BOND)=444.176 E(ANGL)=256.389 | | E(DIHE)=649.017 E(IMPR)=2.888 E(VDW )=904.974 E(ELEC)=-12222.167 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-9930.123 grad(E)=15.526 E(BOND)=443.053 E(ANGL)=256.162 | | E(DIHE)=649.012 E(IMPR)=21.195 E(VDW )=904.770 E(ELEC)=-12222.179 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-9946.889 grad(E)=15.599 E(BOND)=444.151 E(ANGL)=256.384 | | E(DIHE)=649.016 E(IMPR)=2.888 E(VDW )=904.970 E(ELEC)=-12222.167 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-9947.658 grad(E)=15.580 E(BOND)=443.602 E(ANGL)=256.273 | | E(DIHE)=649.014 E(IMPR)=2.890 E(VDW )=904.870 E(ELEC)=-12222.173 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.082 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.043 grad(E)=15.570 E(BOND)=443.328 E(ANGL)=256.218 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.820 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.932 grad(E)=15.531 E(BOND)=443.190 E(ANGL)=256.190 | | E(DIHE)=649.013 E(IMPR)=21.194 E(VDW )=904.795 E(ELEC)=-12222.177 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.043 grad(E)=15.570 E(BOND)=443.327 E(ANGL)=256.218 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.820 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.837 grad(E)=15.534 E(BOND)=443.259 E(ANGL)=256.204 | | E(DIHE)=649.013 E(IMPR)=21.193 E(VDW )=904.807 E(ELEC)=-12222.177 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.043 grad(E)=15.570 E(BOND)=443.327 E(ANGL)=256.218 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.820 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.789 grad(E)=15.535 E(BOND)=443.293 E(ANGL)=256.211 | | E(DIHE)=649.013 E(IMPR)=21.193 E(VDW )=904.813 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.043 grad(E)=15.570 E(BOND)=443.327 E(ANGL)=256.218 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.820 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.765 grad(E)=15.535 E(BOND)=443.310 E(ANGL)=256.214 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.817 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.043 grad(E)=15.570 E(BOND)=443.327 E(ANGL)=256.218 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.820 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.754 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.043 grad(E)=15.570 E(BOND)=443.327 E(ANGL)=256.218 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.820 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.049 grad(E)=15.570 E(BOND)=443.323 E(ANGL)=256.217 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.819 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.052 grad(E)=15.570 E(BOND)=443.321 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.819 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.320 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.320 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.320 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12075 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9945.037 grad(E)=15.148 E(BOND)=432.380 E(ANGL)=253.990 | | E(DIHE)=648.972 E(IMPR)=21.316 E(VDW )=902.796 E(ELEC)=-12222.298 | | E(HARM)=0.001 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=17.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9933.007 grad(E)=15.454 E(BOND)=440.985 E(ANGL)=255.744 | | E(DIHE)=649.005 E(IMPR)=21.218 E(VDW )=904.391 E(ELEC)=-12222.202 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=17.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.899 grad(E)=15.532 E(BOND)=443.214 E(ANGL)=256.195 | | E(DIHE)=649.013 E(IMPR)=21.193 E(VDW )=904.799 E(ELEC)=-12222.177 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.753 grad(E)=15.536 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=21.192 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92103 -15.07749 -2.51285 velocity [A/ps] : -0.00931 -0.00360 -0.00272 ang. mom. [amu A/ps] : -33647.10538 71789.85321 7413.10277 kin. ener. [Kcal/mol] : 0.02575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92103 -15.07749 -2.51285 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)=-8783.169 E(kin)=1164.886 temperature=97.093 | | Etotal =-9948.054 grad(E)=15.570 E(BOND)=443.319 E(ANGL)=256.216 | | E(DIHE)=649.013 E(IMPR)=2.891 E(VDW )=904.818 E(ELEC)=-12222.176 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=17.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8914.999 E(kin)=1258.689 temperature=104.911 | | Etotal =-10173.688 grad(E)=14.887 E(BOND)=568.325 E(ANGL)=470.861 | | E(DIHE)=633.418 E(IMPR)=59.841 E(VDW )=525.751 E(ELEC)=-13002.784 | | E(HARM)=548.530 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=20.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8770.780 E(kin)=1233.887 temperature=102.844 | | Etotal =-10004.667 grad(E)=15.353 E(BOND)=526.944 E(ANGL)=374.225 | | E(DIHE)=634.330 E(IMPR)=59.938 E(VDW )=538.498 E(ELEC)=-12644.759 | | E(HARM)=486.970 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=15.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.219 E(kin)=71.211 temperature=5.935 | | Etotal =102.036 grad(E)=1.101 E(BOND)=61.831 E(ANGL)=54.553 | | E(DIHE)=4.804 E(IMPR)=14.803 E(VDW )=111.294 E(ELEC)=217.914 | | E(HARM)=217.279 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=6.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9221.833 E(kin)=1214.803 temperature=101.253 | | Etotal =-10436.637 grad(E)=14.853 E(BOND)=575.133 E(ANGL)=432.385 | | E(DIHE)=621.774 E(IMPR)=78.958 E(VDW )=553.670 E(ELEC)=-13301.539 | | E(HARM)=585.444 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=15.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9077.318 E(kin)=1249.873 temperature=104.176 | | Etotal =-10327.192 grad(E)=14.436 E(BOND)=517.439 E(ANGL)=439.062 | | E(DIHE)=629.237 E(IMPR)=73.953 E(VDW )=531.273 E(ELEC)=-13129.240 | | E(HARM)=589.345 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=18.536 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.928 E(kin)=44.586 temperature=3.716 | | Etotal =88.802 grad(E)=0.834 E(BOND)=61.608 E(ANGL)=27.389 | | E(DIHE)=2.969 E(IMPR)=5.079 E(VDW )=12.679 E(ELEC)=88.227 | | E(HARM)=15.173 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8924.049 E(kin)=1241.880 temperature=103.510 | | Etotal =-10165.929 grad(E)=14.895 E(BOND)=522.191 E(ANGL)=406.643 | | E(DIHE)=631.784 E(IMPR)=66.946 E(VDW )=534.886 E(ELEC)=-12886.999 | | E(HARM)=538.158 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=17.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.961 E(kin)=59.945 temperature=4.996 | | Etotal =187.494 grad(E)=1.079 E(BOND)=61.902 E(ANGL)=53.982 | | E(DIHE)=4.736 E(IMPR)=13.098 E(VDW )=79.288 E(ELEC)=293.795 | | E(HARM)=162.297 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=5.395 | | 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 401177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9299.992 E(kin)=1227.172 temperature=102.284 | | Etotal =-10527.164 grad(E)=13.404 E(BOND)=438.113 E(ANGL)=365.119 | | E(DIHE)=626.667 E(IMPR)=61.585 E(VDW )=529.543 E(ELEC)=-13079.889 | | E(HARM)=513.951 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=14.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9281.013 E(kin)=1212.541 temperature=101.065 | | Etotal =-10493.554 grad(E)=13.769 E(BOND)=493.391 E(ANGL)=390.405 | | E(DIHE)=622.883 E(IMPR)=74.236 E(VDW )=543.018 E(ELEC)=-13151.316 | | E(HARM)=515.963 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=15.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.127 E(kin)=36.488 temperature=3.041 | | Etotal =34.953 grad(E)=0.750 E(BOND)=53.994 E(ANGL)=25.700 | | E(DIHE)=1.852 E(IMPR)=7.809 E(VDW )=28.100 E(ELEC)=57.960 | | E(HARM)=21.716 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=2.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9043.037 E(kin)=1232.100 temperature=102.695 | | Etotal =-10275.137 grad(E)=14.519 E(BOND)=512.591 E(ANGL)=401.231 | | E(DIHE)=628.817 E(IMPR)=69.376 E(VDW )=537.596 E(ELEC)=-12975.105 | | E(HARM)=530.759 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=16.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.422 E(kin)=55.051 temperature=4.589 | | Etotal =218.394 grad(E)=1.116 E(BOND)=60.916 E(ANGL)=47.132 | | E(DIHE)=5.805 E(IMPR)=12.104 E(VDW )=66.851 E(ELEC)=272.376 | | E(HARM)=133.518 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=4.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 401134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9341.869 E(kin)=1167.367 temperature=97.300 | | Etotal =-10509.236 grad(E)=13.586 E(BOND)=452.962 E(ANGL)=386.937 | | E(DIHE)=630.325 E(IMPR)=66.198 E(VDW )=536.461 E(ELEC)=-13111.775 | | E(HARM)=510.232 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=17.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9323.127 E(kin)=1205.596 temperature=100.486 | | Etotal =-10528.722 grad(E)=13.668 E(BOND)=475.506 E(ANGL)=371.520 | | E(DIHE)=630.237 E(IMPR)=63.219 E(VDW )=534.671 E(ELEC)=-13134.152 | | E(HARM)=513.241 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=14.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.978 E(kin)=26.874 temperature=2.240 | | Etotal =26.197 grad(E)=0.575 E(BOND)=54.749 E(ANGL)=19.212 | | E(DIHE)=1.817 E(IMPR)=1.490 E(VDW )=6.792 E(ELEC)=46.468 | | E(HARM)=19.885 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=2.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9113.059 E(kin)=1225.474 temperature=102.143 | | Etotal =-10338.534 grad(E)=14.306 E(BOND)=503.320 E(ANGL)=393.803 | | E(DIHE)=629.172 E(IMPR)=67.837 E(VDW )=536.865 E(ELEC)=-13014.867 | | E(HARM)=526.380 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=15.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=224.017 E(kin)=50.846 temperature=4.238 | | Etotal =219.091 grad(E)=1.074 E(BOND)=61.565 E(ANGL)=43.862 | | E(DIHE)=5.146 E(IMPR)=10.842 E(VDW )=58.008 E(ELEC)=246.829 | | E(HARM)=116.304 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=4.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92287 -15.07282 -2.51852 velocity [A/ps] : 0.01313 -0.01152 0.00200 ang. mom. [amu A/ps] : -61951.17304 -94846.84200 119180.67382 kin. ener. [Kcal/mol] : 0.07432 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92287 -15.07282 -2.51852 velocity [A/ps] : -0.02098 0.04191 0.01453 ang. mom. [amu A/ps] : -17934.62830 159419.56299-146745.14348 kin. ener. [Kcal/mol] : 0.57911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92287 -15.07282 -2.51852 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)=-8614.797 E(kin)=2404.672 temperature=200.428 | | Etotal =-11019.468 grad(E)=13.394 E(BOND)=452.962 E(ANGL)=386.937 | | E(DIHE)=630.325 E(IMPR)=66.198 E(VDW )=536.461 E(ELEC)=-13111.775 | | E(HARM)=0.000 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=17.876 | | 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 401328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7106.528 E(kin)=2222.148 temperature=185.215 | | Etotal =-9328.676 grad(E)=23.097 E(BOND)=979.156 E(ANGL)=759.549 | | E(DIHE)=614.210 E(IMPR)=81.514 E(VDW )=443.267 E(ELEC)=-13082.578 | | E(HARM)=852.803 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=19.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7696.336 E(kin)=2153.358 temperature=179.481 | | Etotal =-9849.694 grad(E)=20.549 E(BOND)=799.143 E(ANGL)=619.876 | | E(DIHE)=620.607 E(IMPR)=76.950 E(VDW )=487.859 E(ELEC)=-13151.089 | | E(HARM)=673.671 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=19.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=481.085 E(kin)=152.907 temperature=12.745 | | Etotal =403.579 grad(E)=1.988 E(BOND)=98.512 E(ANGL)=85.915 | | E(DIHE)=4.790 E(IMPR)=5.448 E(VDW )=44.012 E(ELEC)=69.205 | | E(HARM)=310.101 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=2.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7239.246 E(kin)=2342.101 temperature=195.213 | | Etotal =-9581.347 grad(E)=22.854 E(BOND)=886.227 E(ANGL)=755.003 | | E(DIHE)=614.834 E(IMPR)=83.149 E(VDW )=562.181 E(ELEC)=-13329.804 | | E(HARM)=828.247 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=15.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7156.251 E(kin)=2425.744 temperature=202.185 | | Etotal =-9581.995 grad(E)=21.835 E(BOND)=874.287 E(ANGL)=703.195 | | E(DIHE)=614.892 E(IMPR)=81.348 E(VDW )=505.745 E(ELEC)=-13180.675 | | E(HARM)=799.196 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=16.668 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.587 E(kin)=102.893 temperature=8.576 | | Etotal =108.949 grad(E)=1.264 E(BOND)=87.208 E(ANGL)=55.737 | | E(DIHE)=2.044 E(IMPR)=3.354 E(VDW )=34.106 E(ELEC)=94.660 | | E(HARM)=17.719 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=1.687 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7426.293 E(kin)=2289.551 temperature=190.833 | | Etotal =-9715.845 grad(E)=21.192 E(BOND)=836.715 E(ANGL)=661.536 | | E(DIHE)=617.750 E(IMPR)=79.149 E(VDW )=496.802 E(ELEC)=-13165.882 | | E(HARM)=736.433 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=18.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=435.634 E(kin)=188.500 temperature=15.711 | | Etotal =324.483 grad(E)=1.785 E(BOND)=100.332 E(ANGL)=83.544 | | E(DIHE)=4.661 E(IMPR)=5.030 E(VDW )=40.375 E(ELEC)=84.225 | | E(HARM)=228.424 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=2.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7193.447 E(kin)=2467.796 temperature=205.690 | | Etotal =-9661.243 grad(E)=21.007 E(BOND)=795.368 E(ANGL)=660.573 | | E(DIHE)=623.635 E(IMPR)=74.419 E(VDW )=468.532 E(ELEC)=-13067.197 | | E(HARM)=761.300 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=19.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7211.280 E(kin)=2394.568 temperature=199.586 | | Etotal =-9605.848 grad(E)=21.654 E(BOND)=857.406 E(ANGL)=696.591 | | E(DIHE)=619.199 E(IMPR)=78.628 E(VDW )=510.736 E(ELEC)=-13155.405 | | E(HARM)=759.256 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=23.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.453 E(kin)=87.121 temperature=7.262 | | Etotal =83.859 grad(E)=1.099 E(BOND)=81.639 E(ANGL)=43.169 | | E(DIHE)=5.415 E(IMPR)=2.717 E(VDW )=26.475 E(ELEC)=74.920 | | E(HARM)=43.971 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=3.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7354.622 E(kin)=2324.557 temperature=193.751 | | Etotal =-9679.179 grad(E)=21.346 E(BOND)=843.612 E(ANGL)=673.221 | | E(DIHE)=618.233 E(IMPR)=78.975 E(VDW )=501.447 E(ELEC)=-13162.390 | | E(HARM)=744.041 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=20.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=369.975 E(kin)=169.319 temperature=14.113 | | Etotal =274.273 grad(E)=1.605 E(BOND)=95.015 E(ANGL)=74.480 | | E(DIHE)=4.972 E(IMPR)=4.403 E(VDW )=36.926 E(ELEC)=81.392 | | E(HARM)=188.535 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=4.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7225.592 E(kin)=2315.972 temperature=193.035 | | Etotal =-9541.564 grad(E)=22.238 E(BOND)=867.589 E(ANGL)=647.236 | | E(DIHE)=625.914 E(IMPR)=70.635 E(VDW )=555.340 E(ELEC)=-12994.265 | | E(HARM)=664.815 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=17.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7214.668 E(kin)=2402.844 temperature=200.276 | | Etotal =-9617.512 grad(E)=21.703 E(BOND)=846.082 E(ANGL)=669.254 | | E(DIHE)=623.999 E(IMPR)=77.116 E(VDW )=478.375 E(ELEC)=-13097.338 | | E(HARM)=759.730 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=21.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.488 E(kin)=61.674 temperature=5.140 | | Etotal =58.879 grad(E)=0.732 E(BOND)=77.489 E(ANGL)=30.387 | | E(DIHE)=2.997 E(IMPR)=5.394 E(VDW )=27.676 E(ELEC)=63.979 | | E(HARM)=48.666 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=3.519 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7319.634 E(kin)=2344.129 temperature=195.382 | | Etotal =-9663.762 grad(E)=21.435 E(BOND)=844.229 E(ANGL)=672.229 | | E(DIHE)=619.674 E(IMPR)=78.510 E(VDW )=495.679 E(ELEC)=-13146.127 | | E(HARM)=747.963 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=20.396 | | 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 200 steps ----------------------- | E(kin)+E(total)=326.139 E(kin)=153.629 temperature=12.805 | | Etotal =240.829 grad(E)=1.445 E(BOND)=90.957 E(ANGL)=66.289 | | E(DIHE)=5.198 E(IMPR)=4.740 E(VDW )=36.248 E(ELEC)=82.373 | | E(HARM)=165.219 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=4.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92251 -15.07823 -2.51441 velocity [A/ps] : 0.03663 -0.01895 0.02569 ang. mom. [amu A/ps] : -47454.09062 84854.22052 45646.26414 kin. ener. [Kcal/mol] : 0.56780 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92251 -15.07823 -2.51441 velocity [A/ps] : 0.01537 0.00345 -0.02091 ang. mom. [amu A/ps] : 38005.69789 -34545.37654-156122.32591 kin. ener. [Kcal/mol] : 0.16484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92251 -15.07823 -2.51441 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)=-6579.415 E(kin)=3626.964 temperature=302.306 | | Etotal =-10206.379 grad(E)=21.869 E(BOND)=867.589 E(ANGL)=647.236 | | E(DIHE)=625.914 E(IMPR)=70.635 E(VDW )=555.340 E(ELEC)=-12994.265 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=17.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4868.050 E(kin)=3516.362 temperature=293.087 | | Etotal =-8384.412 grad(E)=29.243 E(BOND)=1401.718 E(ANGL)=990.073 | | E(DIHE)=615.007 E(IMPR)=82.198 E(VDW )=427.784 E(ELEC)=-13009.322 | | E(HARM)=1086.352 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=18.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5548.035 E(kin)=3320.606 temperature=276.771 | | Etotal =-8868.640 grad(E)=27.184 E(BOND)=1226.619 E(ANGL)=901.337 | | E(DIHE)=615.078 E(IMPR)=84.555 E(VDW )=526.971 E(ELEC)=-13129.514 | | E(HARM)=879.280 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=22.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=573.515 E(kin)=165.913 temperature=13.829 | | Etotal =487.705 grad(E)=1.583 E(BOND)=101.372 E(ANGL)=94.851 | | E(DIHE)=6.706 E(IMPR)=6.301 E(VDW )=52.425 E(ELEC)=102.914 | | E(HARM)=389.488 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=6.247 | | 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 402085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4954.553 E(kin)=3546.070 temperature=295.563 | | Etotal =-8500.623 grad(E)=29.341 E(BOND)=1351.073 E(ANGL)=1024.984 | | E(DIHE)=604.054 E(IMPR)=83.924 E(VDW )=539.608 E(ELEC)=-13226.886 | | E(HARM)=1101.073 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=20.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4919.292 E(kin)=3614.300 temperature=301.250 | | Etotal =-8533.591 grad(E)=28.489 E(BOND)=1319.112 E(ANGL)=978.617 | | E(DIHE)=609.941 E(IMPR)=80.454 E(VDW )=493.504 E(ELEC)=-13047.636 | | E(HARM)=1003.143 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=25.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.546 E(kin)=74.761 temperature=6.231 | | Etotal =77.387 grad(E)=0.804 E(BOND)=78.813 E(ANGL)=48.468 | | E(DIHE)=3.551 E(IMPR)=3.684 E(VDW )=47.384 E(ELEC)=102.815 | | E(HARM)=48.403 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=4.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5233.663 E(kin)=3467.453 temperature=289.011 | | Etotal =-8701.116 grad(E)=27.836 E(BOND)=1272.865 E(ANGL)=939.977 | | E(DIHE)=612.509 E(IMPR)=82.505 E(VDW )=510.238 E(ELEC)=-13088.575 | | E(HARM)=941.212 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=23.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=513.698 E(kin)=195.249 temperature=16.274 | | Etotal =387.281 grad(E)=1.415 E(BOND)=101.895 E(ANGL)=84.652 | | E(DIHE)=5.949 E(IMPR)=5.553 E(VDW )=52.695 E(ELEC)=110.712 | | E(HARM)=284.354 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=5.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 401606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4876.291 E(kin)=3655.609 temperature=304.693 | | Etotal =-8531.900 grad(E)=28.046 E(BOND)=1238.589 E(ANGL)=991.437 | | E(DIHE)=620.736 E(IMPR)=87.595 E(VDW )=451.816 E(ELEC)=-12972.607 | | E(HARM)=1012.586 E(CDIH)=13.272 E(NCS )=0.000 E(NOE )=24.676 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4944.961 E(kin)=3587.880 temperature=299.048 | | Etotal =-8532.841 grad(E)=28.450 E(BOND)=1305.700 E(ANGL)=969.079 | | E(DIHE)=612.438 E(IMPR)=81.468 E(VDW )=526.460 E(ELEC)=-13057.817 | | E(HARM)=1003.276 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=21.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.013 E(kin)=68.647 temperature=5.722 | | Etotal =77.109 grad(E)=0.707 E(BOND)=70.972 E(ANGL)=39.724 | | E(DIHE)=6.355 E(IMPR)=3.621 E(VDW )=30.562 E(ELEC)=85.212 | | E(HARM)=43.985 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=2.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5137.429 E(kin)=3507.595 temperature=292.356 | | Etotal =-8645.024 grad(E)=28.041 E(BOND)=1283.810 E(ANGL)=949.678 | | E(DIHE)=612.486 E(IMPR)=82.159 E(VDW )=515.645 E(ELEC)=-13078.322 | | E(HARM)=961.900 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=23.119 | | 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 150 steps ----------------------- | E(kin)+E(total)=441.323 E(kin)=173.806 temperature=14.487 | | Etotal =329.037 grad(E)=1.259 E(BOND)=94.023 E(ANGL)=74.105 | | E(DIHE)=6.087 E(IMPR)=5.017 E(VDW )=47.128 E(ELEC)=103.933 | | E(HARM)=235.384 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=4.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4954.668 E(kin)=3631.853 temperature=302.713 | | Etotal =-8586.521 grad(E)=27.907 E(BOND)=1316.250 E(ANGL)=907.986 | | E(DIHE)=633.437 E(IMPR)=84.482 E(VDW )=582.373 E(ELEC)=-13036.169 | | E(HARM)=892.862 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=27.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4920.453 E(kin)=3612.262 temperature=301.080 | | Etotal =-8532.715 grad(E)=28.497 E(BOND)=1310.699 E(ANGL)=963.824 | | E(DIHE)=628.326 E(IMPR)=83.750 E(VDW )=488.230 E(ELEC)=-13031.946 | | E(HARM)=991.460 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=27.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.822 E(kin)=53.475 temperature=4.457 | | Etotal =54.551 grad(E)=0.626 E(BOND)=68.008 E(ANGL)=33.145 | | E(DIHE)=4.664 E(IMPR)=2.385 E(VDW )=41.419 E(ELEC)=53.280 | | E(HARM)=44.535 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=4.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5083.185 E(kin)=3533.762 temperature=294.537 | | Etotal =-8616.947 grad(E)=28.155 E(BOND)=1290.532 E(ANGL)=953.214 | | E(DIHE)=616.446 E(IMPR)=82.557 E(VDW )=508.791 E(ELEC)=-13066.728 | | E(HARM)=969.290 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=24.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=393.701 E(kin)=159.453 temperature=13.290 | | Etotal =290.359 grad(E)=1.152 E(BOND)=89.006 E(ANGL)=66.564 | | E(DIHE)=8.960 E(IMPR)=4.558 E(VDW )=47.282 E(ELEC)=95.992 | | E(HARM)=205.460 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=5.071 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92565 -15.07619 -2.51116 velocity [A/ps] : 0.06461 -0.02796 -0.03239 ang. mom. [amu A/ps] : 29574.32952-199489.54677 -17092.02911 kin. ener. [Kcal/mol] : 1.44431 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92565 -15.07619 -2.51116 velocity [A/ps] : 0.02143 -0.03038 0.02926 ang. mom. [amu A/ps] : 144708.86041 195780.00736 -68428.65591 kin. ener. [Kcal/mol] : 0.53829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92565 -15.07619 -2.51116 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)=-4661.890 E(kin)=4817.493 temperature=401.536 | | Etotal =-9479.383 grad(E)=27.537 E(BOND)=1316.250 E(ANGL)=907.986 | | E(DIHE)=633.437 E(IMPR)=84.482 E(VDW )=582.373 E(ELEC)=-13036.169 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=27.831 | | 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 402393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2463.455 E(kin)=4651.801 temperature=387.726 | | Etotal =-7115.256 grad(E)=34.023 E(BOND)=1831.100 E(ANGL)=1301.206 | | E(DIHE)=616.185 E(IMPR)=94.982 E(VDW )=398.237 E(ELEC)=-12842.431 | | E(HARM)=1452.157 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=25.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3409.480 E(kin)=4437.067 temperature=369.828 | | Etotal =-7846.547 grad(E)=31.984 E(BOND)=1618.575 E(ANGL)=1161.732 | | E(DIHE)=626.072 E(IMPR)=89.151 E(VDW )=502.371 E(ELEC)=-12978.020 | | E(HARM)=1096.479 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=31.278 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=736.708 E(kin)=173.458 temperature=14.458 | | Etotal =658.273 grad(E)=1.501 E(BOND)=117.361 E(ANGL)=87.914 | | E(DIHE)=6.018 E(IMPR)=4.567 E(VDW )=73.959 E(ELEC)=99.347 | | E(HARM)=500.754 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=2.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2452.531 E(kin)=4713.207 temperature=392.844 | | Etotal =-7165.739 grad(E)=34.638 E(BOND)=1811.289 E(ANGL)=1358.965 | | E(DIHE)=610.926 E(IMPR)=96.354 E(VDW )=528.983 E(ELEC)=-12909.815 | | E(HARM)=1310.887 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=22.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2450.409 E(kin)=4800.409 temperature=400.112 | | Etotal =-7250.818 grad(E)=33.685 E(BOND)=1767.453 E(ANGL)=1274.958 | | E(DIHE)=615.295 E(IMPR)=94.570 E(VDW )=490.227 E(ELEC)=-12809.503 | | E(HARM)=1280.820 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=28.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.239 E(kin)=74.329 temperature=6.195 | | Etotal =74.836 grad(E)=0.618 E(BOND)=72.722 E(ANGL)=54.170 | | E(DIHE)=2.947 E(IMPR)=3.490 E(VDW )=52.586 E(ELEC)=62.906 | | E(HARM)=58.135 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=3.956 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2929.944 E(kin)=4618.738 temperature=384.970 | | Etotal =-7548.682 grad(E)=32.835 E(BOND)=1693.014 E(ANGL)=1218.345 | | E(DIHE)=620.684 E(IMPR)=91.861 E(VDW )=496.299 E(ELEC)=-12893.761 | | E(HARM)=1188.650 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=29.913 | | 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)=708.267 E(kin)=225.412 temperature=18.788 | | Etotal =555.144 grad(E)=1.428 E(BOND)=122.769 E(ANGL)=92.394 | | E(DIHE)=7.175 E(IMPR)=4.885 E(VDW )=64.455 E(ELEC)=118.376 | | E(HARM)=368.188 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=3.556 | | 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 402414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2547.562 E(kin)=4786.177 temperature=398.926 | | Etotal =-7333.739 grad(E)=33.804 E(BOND)=1731.252 E(ANGL)=1255.620 | | E(DIHE)=632.803 E(IMPR)=94.539 E(VDW )=524.768 E(ELEC)=-12837.501 | | E(HARM)=1229.295 E(CDIH)=8.505 E(NCS )=0.000 E(NOE )=26.981 | | 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)=-2547.922 E(kin)=4815.236 temperature=401.348 | | Etotal =-7363.158 grad(E)=33.493 E(BOND)=1746.074 E(ANGL)=1257.611 | | E(DIHE)=622.472 E(IMPR)=92.165 E(VDW )=552.495 E(ELEC)=-12887.773 | | E(HARM)=1218.009 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=29.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.185 E(kin)=73.458 temperature=6.123 | | Etotal =85.299 grad(E)=0.584 E(BOND)=56.940 E(ANGL)=44.153 | | E(DIHE)=5.105 E(IMPR)=1.781 E(VDW )=14.498 E(ELEC)=47.398 | | E(HARM)=50.664 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=2.917 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2802.603 E(kin)=4684.238 temperature=390.429 | | Etotal =-7486.841 grad(E)=33.054 E(BOND)=1710.701 E(ANGL)=1231.434 | | E(DIHE)=621.280 E(IMPR)=91.962 E(VDW )=515.031 E(ELEC)=-12891.765 | | E(HARM)=1198.436 E(CDIH)=6.292 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 150 steps ----------------------- | E(kin)+E(total)=606.857 E(kin)=210.363 temperature=17.534 | | Etotal =464.253 grad(E)=1.253 E(BOND)=108.418 E(ANGL)=81.753 | | E(DIHE)=6.612 E(IMPR)=4.121 E(VDW )=59.510 E(ELEC)=100.492 | | E(HARM)=302.361 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2560.114 E(kin)=4915.902 temperature=409.738 | | Etotal =-7476.016 grad(E)=32.739 E(BOND)=1670.232 E(ANGL)=1194.629 | | E(DIHE)=644.583 E(IMPR)=92.424 E(VDW )=573.869 E(ELEC)=-12822.305 | | E(HARM)=1133.853 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=25.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2531.122 E(kin)=4803.575 temperature=400.376 | | Etotal =-7334.697 grad(E)=33.532 E(BOND)=1744.946 E(ANGL)=1264.418 | | E(DIHE)=635.498 E(IMPR)=97.900 E(VDW )=498.371 E(ELEC)=-12845.873 | | E(HARM)=1228.636 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=34.687 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.735 E(kin)=49.233 temperature=4.104 | | Etotal =53.917 grad(E)=0.491 E(BOND)=56.338 E(ANGL)=38.104 | | E(DIHE)=3.186 E(IMPR)=2.624 E(VDW )=30.030 E(ELEC)=40.569 | | E(HARM)=44.893 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2734.733 E(kin)=4714.072 temperature=392.916 | | Etotal =-7448.805 grad(E)=33.174 E(BOND)=1719.262 E(ANGL)=1239.680 | | E(DIHE)=624.834 E(IMPR)=93.447 E(VDW )=510.866 E(ELEC)=-12880.292 | | E(HARM)=1205.986 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=31.014 | | 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 200 steps ----------------------- | E(kin)+E(total)=538.631 E(kin)=190.960 temperature=15.916 | | Etotal =408.308 grad(E)=1.132 E(BOND)=99.142 E(ANGL)=74.697 | | E(DIHE)=8.558 E(IMPR)=4.590 E(VDW )=54.163 E(ELEC)=91.545 | | E(HARM)=263.138 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=5.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92704 -15.07479 -2.51332 velocity [A/ps] : 0.04139 -0.02185 0.02451 ang. mom. [amu A/ps] : 73054.87711 30634.52662 -71693.98050 kin. ener. [Kcal/mol] : 0.67126 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92704 -15.07479 -2.51332 velocity [A/ps] : 0.02431 -0.01174 0.06611 ang. mom. [amu A/ps] : -60422.06853 15650.96934-281700.80391 kin. ener. [Kcal/mol] : 1.22620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92704 -15.07479 -2.51332 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)=-2736.185 E(kin)=5873.685 temperature=489.569 | | Etotal =-8609.869 grad(E)=32.216 E(BOND)=1670.232 E(ANGL)=1194.629 | | E(DIHE)=644.583 E(IMPR)=92.424 E(VDW )=573.869 E(ELEC)=-12822.305 | | E(HARM)=0.000 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=25.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=22.203 E(kin)=6002.785 temperature=500.329 | | Etotal =-5980.582 grad(E)=38.087 E(BOND)=2080.357 E(ANGL)=1579.728 | | E(DIHE)=631.637 E(IMPR)=114.702 E(VDW )=378.543 E(ELEC)=-12490.292 | | E(HARM)=1681.496 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=34.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1203.449 E(kin)=5550.308 temperature=462.616 | | Etotal =-6753.757 grad(E)=36.498 E(BOND)=1991.909 E(ANGL)=1452.244 | | E(DIHE)=631.453 E(IMPR)=99.127 E(VDW )=497.082 E(ELEC)=-12720.384 | | E(HARM)=1248.190 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=38.674 | | 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 50 steps ----------------------- | E(kin)+E(total)=913.033 E(kin)=193.902 temperature=16.162 | | Etotal =829.414 grad(E)=1.682 E(BOND)=138.144 E(ANGL)=108.516 | | E(DIHE)=6.960 E(IMPR)=8.176 E(VDW )=99.544 E(ELEC)=140.206 | | E(HARM)=582.102 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=9.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-115.674 E(kin)=5863.421 temperature=488.714 | | Etotal =-5979.095 grad(E)=39.433 E(BOND)=2255.801 E(ANGL)=1633.080 | | E(DIHE)=625.088 E(IMPR)=101.607 E(VDW )=532.323 E(ELEC)=-12680.141 | | E(HARM)=1511.864 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=36.147 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20.968 E(kin)=6021.211 temperature=501.865 | | Etotal =-6042.179 grad(E)=38.398 E(BOND)=2187.848 E(ANGL)=1586.385 | | E(DIHE)=623.168 E(IMPR)=104.140 E(VDW )=479.744 E(ELEC)=-12580.041 | | E(HARM)=1511.571 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=36.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.016 E(kin)=82.160 temperature=6.848 | | Etotal =113.734 grad(E)=0.760 E(BOND)=64.387 E(ANGL)=70.368 | | E(DIHE)=2.387 E(IMPR)=5.442 E(VDW )=54.792 E(ELEC)=53.882 | | E(HARM)=68.807 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=4.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-612.209 E(kin)=5785.760 temperature=482.240 | | Etotal =-6397.968 grad(E)=37.448 E(BOND)=2089.879 E(ANGL)=1519.315 | | E(DIHE)=627.311 E(IMPR)=101.633 E(VDW )=488.413 E(ELEC)=-12650.212 | | E(HARM)=1379.880 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=37.484 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=877.080 E(kin)=278.589 temperature=23.220 | | Etotal =690.664 grad(E)=1.614 E(BOND)=145.646 E(ANGL)=113.411 | | E(DIHE)=6.651 E(IMPR)=7.383 E(VDW )=80.813 E(ELEC)=127.297 | | E(HARM)=434.892 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=7.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-136.380 E(kin)=6056.216 temperature=504.783 | | Etotal =-6192.595 grad(E)=37.904 E(BOND)=2107.363 E(ANGL)=1560.698 | | E(DIHE)=637.309 E(IMPR)=104.857 E(VDW )=471.840 E(ELEC)=-12587.530 | | E(HARM)=1481.059 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=24.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-136.799 E(kin)=6004.194 temperature=500.447 | | Etotal =-6140.993 grad(E)=38.171 E(BOND)=2160.837 E(ANGL)=1556.085 | | E(DIHE)=630.653 E(IMPR)=96.730 E(VDW )=560.811 E(ELEC)=-12681.207 | | E(HARM)=1494.322 E(CDIH)=7.803 E(NCS )=0.000 E(NOE )=32.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.433 E(kin)=64.101 temperature=5.343 | | Etotal =64.932 grad(E)=0.703 E(BOND)=61.387 E(ANGL)=47.368 | | E(DIHE)=4.317 E(IMPR)=4.096 E(VDW )=42.783 E(ELEC)=61.681 | | E(HARM)=16.209 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=4.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-453.739 E(kin)=5858.571 temperature=488.309 | | Etotal =-6312.310 grad(E)=37.689 E(BOND)=2113.531 E(ANGL)=1531.571 | | E(DIHE)=628.425 E(IMPR)=99.999 E(VDW )=512.546 E(ELEC)=-12660.544 | | E(HARM)=1418.027 E(CDIH)=8.154 E(NCS )=0.000 E(NOE )=35.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=750.427 E(kin)=252.416 temperature=21.039 | | Etotal =578.006 grad(E)=1.420 E(BOND)=128.518 E(ANGL)=98.098 | | E(DIHE)=6.179 E(IMPR)=6.876 E(VDW )=78.286 E(ELEC)=110.837 | | E(HARM)=359.284 E(CDIH)=2.832 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 402555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-128.591 E(kin)=6093.389 temperature=507.881 | | Etotal =-6221.979 grad(E)=37.288 E(BOND)=2065.824 E(ANGL)=1510.586 | | E(DIHE)=641.660 E(IMPR)=107.729 E(VDW )=548.306 E(ELEC)=-12531.663 | | E(HARM)=1401.043 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=27.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-112.850 E(kin)=5999.167 temperature=500.028 | | Etotal =-6112.017 grad(E)=38.149 E(BOND)=2150.436 E(ANGL)=1564.258 | | E(DIHE)=644.556 E(IMPR)=107.279 E(VDW )=473.430 E(ELEC)=-12569.409 | | E(HARM)=1475.768 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=33.392 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.323 E(kin)=68.470 temperature=5.707 | | Etotal =70.237 grad(E)=0.655 E(BOND)=57.479 E(ANGL)=46.556 | | E(DIHE)=4.684 E(IMPR)=4.800 E(VDW )=47.147 E(ELEC)=44.271 | | E(HARM)=37.807 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=7.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-368.516 E(kin)=5893.720 temperature=491.239 | | Etotal =-6262.236 grad(E)=37.804 E(BOND)=2122.757 E(ANGL)=1539.743 | | E(DIHE)=632.457 E(IMPR)=101.819 E(VDW )=502.767 E(ELEC)=-12637.760 | | E(HARM)=1432.463 E(CDIH)=8.184 E(NCS )=0.000 E(NOE )=35.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=666.519 E(kin)=229.486 temperature=19.128 | | Etotal =509.238 grad(E)=1.288 E(BOND)=116.056 E(ANGL)=89.216 | | E(DIHE)=9.105 E(IMPR)=7.152 E(VDW )=73.751 E(ELEC)=106.117 | | E(HARM)=312.724 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=7.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : -0.01295 0.03982 -0.06045 ang. mom. [amu A/ps] : -15222.37630 -5125.49611-102079.02547 kin. ener. [Kcal/mol] : 1.30040 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4025 SELRPN: 0 atoms have been selected out of 4025 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : -0.02551 -0.02208 0.02577 ang. mom. [amu A/ps] : 200745.87807-105628.16467-203495.70452 kin. ener. [Kcal/mol] : 0.43351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 402801 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)=-365.002 E(kin)=5974.701 temperature=497.989 | | Etotal =-6339.703 grad(E)=36.829 E(BOND)=2065.824 E(ANGL)=1510.586 | | E(DIHE)=1924.979 E(IMPR)=107.729 E(VDW )=548.306 E(ELEC)=-12531.663 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=27.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-604.261 E(kin)=6210.221 temperature=517.619 | | Etotal =-6814.482 grad(E)=35.991 E(BOND)=1912.953 E(ANGL)=1650.184 | | E(DIHE)=1558.988 E(IMPR)=126.262 E(VDW )=334.096 E(ELEC)=-12463.437 | | E(HARM)=0.000 E(CDIH)=7.228 E(NCS )=0.000 E(NOE )=59.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-377.189 E(kin)=6032.847 temperature=502.835 | | Etotal =-6410.036 grad(E)=36.803 E(BOND)=2034.662 E(ANGL)=1666.629 | | E(DIHE)=1716.715 E(IMPR)=121.997 E(VDW )=452.574 E(ELEC)=-12456.000 | | E(HARM)=0.000 E(CDIH)=10.078 E(NCS )=0.000 E(NOE )=43.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.294 E(kin)=74.217 temperature=6.186 | | Etotal =137.203 grad(E)=0.327 E(BOND)=67.605 E(ANGL)=72.336 | | E(DIHE)=106.573 E(IMPR)=6.682 E(VDW )=88.638 E(ELEC)=61.465 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=11.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1057.716 E(kin)=6126.630 temperature=510.652 | | Etotal =-7184.345 grad(E)=35.382 E(BOND)=1858.509 E(ANGL)=1701.731 | | E(DIHE)=1476.995 E(IMPR)=130.947 E(VDW )=335.801 E(ELEC)=-12754.650 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=56.928 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-888.894 E(kin)=6053.331 temperature=504.542 | | Etotal =-6942.225 grad(E)=36.072 E(BOND)=1954.747 E(ANGL)=1710.778 | | E(DIHE)=1501.045 E(IMPR)=126.735 E(VDW )=358.294 E(ELEC)=-12668.987 | | E(HARM)=0.000 E(CDIH)=14.504 E(NCS )=0.000 E(NOE )=60.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.134 E(kin)=66.192 temperature=5.517 | | Etotal =102.936 grad(E)=0.413 E(BOND)=64.185 E(ANGL)=46.160 | | E(DIHE)=18.888 E(IMPR)=2.718 E(VDW )=18.087 E(ELEC)=81.162 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=10.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-633.041 E(kin)=6043.089 temperature=503.689 | | Etotal =-6676.131 grad(E)=36.438 E(BOND)=1994.704 E(ANGL)=1688.703 | | E(DIHE)=1608.880 E(IMPR)=124.366 E(VDW )=405.434 E(ELEC)=-12562.494 | | E(HARM)=0.000 E(CDIH)=12.291 E(NCS )=0.000 E(NOE )=51.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=272.758 E(kin)=71.061 temperature=5.923 | | Etotal =292.432 grad(E)=0.522 E(BOND)=77.082 E(ANGL)=64.567 | | E(DIHE)=132.234 E(IMPR)=5.624 E(VDW )=79.461 E(ELEC)=128.544 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=13.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1241.540 E(kin)=6018.130 temperature=501.608 | | Etotal =-7259.670 grad(E)=36.040 E(BOND)=1885.464 E(ANGL)=1758.737 | | E(DIHE)=1451.993 E(IMPR)=138.396 E(VDW )=406.047 E(ELEC)=-12979.251 | | E(HARM)=0.000 E(CDIH)=18.508 E(NCS )=0.000 E(NOE )=60.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1194.444 E(kin)=6020.673 temperature=501.820 | | Etotal =-7215.117 grad(E)=35.648 E(BOND)=1913.439 E(ANGL)=1711.399 | | E(DIHE)=1444.608 E(IMPR)=138.859 E(VDW )=373.214 E(ELEC)=-12877.174 | | E(HARM)=0.000 E(CDIH)=15.582 E(NCS )=0.000 E(NOE )=64.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.860 E(kin)=50.455 temperature=4.205 | | Etotal =65.694 grad(E)=0.389 E(BOND)=56.187 E(ANGL)=36.793 | | E(DIHE)=12.734 E(IMPR)=4.445 E(VDW )=22.593 E(ELEC)=65.192 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=5.672 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-820.176 E(kin)=6035.617 temperature=503.066 | | Etotal =-6855.793 grad(E)=36.174 E(BOND)=1967.616 E(ANGL)=1696.268 | | E(DIHE)=1554.123 E(IMPR)=129.197 E(VDW )=394.694 E(ELEC)=-12667.387 | | E(HARM)=0.000 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=56.309 | | 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 150 steps ----------------------- | E(kin)+E(total)=347.494 E(kin)=65.777 temperature=5.483 | | Etotal =350.723 grad(E)=0.609 E(BOND)=80.505 E(ANGL)=57.836 | | E(DIHE)=133.071 E(IMPR)=8.623 E(VDW )=67.899 E(ELEC)=185.574 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=13.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 411208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1543.780 E(kin)=6038.014 temperature=503.266 | | Etotal =-7581.794 grad(E)=34.920 E(BOND)=1868.593 E(ANGL)=1731.242 | | E(DIHE)=1403.361 E(IMPR)=155.992 E(VDW )=466.333 E(ELEC)=-13282.963 | | E(HARM)=0.000 E(CDIH)=10.544 E(NCS )=0.000 E(NOE )=65.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1410.581 E(kin)=6035.437 temperature=503.051 | | Etotal =-7446.018 grad(E)=35.233 E(BOND)=1891.415 E(ANGL)=1726.098 | | E(DIHE)=1413.183 E(IMPR)=159.343 E(VDW )=412.468 E(ELEC)=-13130.493 | | E(HARM)=0.000 E(CDIH)=12.585 E(NCS )=0.000 E(NOE )=69.383 | | 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)=82.649 E(kin)=31.825 temperature=2.653 | | Etotal =83.098 grad(E)=0.276 E(BOND)=48.179 E(ANGL)=34.058 | | E(DIHE)=14.337 E(IMPR)=12.230 E(VDW )=25.459 E(ELEC)=96.864 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=8.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-967.777 E(kin)=6035.572 temperature=503.062 | | Etotal =-7003.349 grad(E)=35.939 E(BOND)=1948.565 E(ANGL)=1703.726 | | E(DIHE)=1518.888 E(IMPR)=136.734 E(VDW )=399.137 E(ELEC)=-12783.163 | | E(HARM)=0.000 E(CDIH)=13.187 E(NCS )=0.000 E(NOE )=59.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=397.027 E(kin)=59.146 temperature=4.930 | | Etotal =399.124 grad(E)=0.680 E(BOND)=80.807 E(ANGL)=54.457 | | E(DIHE)=130.602 E(IMPR)=16.234 E(VDW )=60.654 E(ELEC)=261.508 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=13.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 416695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1636.563 E(kin)=6054.810 temperature=504.666 | | Etotal =-7691.373 grad(E)=34.827 E(BOND)=1859.069 E(ANGL)=1694.546 | | E(DIHE)=1393.991 E(IMPR)=159.172 E(VDW )=440.108 E(ELEC)=-13328.123 | | E(HARM)=0.000 E(CDIH)=17.105 E(NCS )=0.000 E(NOE )=72.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1574.821 E(kin)=6010.576 temperature=500.979 | | Etotal =-7585.397 grad(E)=35.065 E(BOND)=1870.801 E(ANGL)=1749.587 | | E(DIHE)=1398.310 E(IMPR)=160.411 E(VDW )=427.592 E(ELEC)=-13284.814 | | E(HARM)=0.000 E(CDIH)=13.479 E(NCS )=0.000 E(NOE )=79.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.268 E(kin)=36.522 temperature=3.044 | | Etotal =47.532 grad(E)=0.201 E(BOND)=47.019 E(ANGL)=31.526 | | E(DIHE)=11.500 E(IMPR)=6.470 E(VDW )=22.144 E(ELEC)=39.040 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=12.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1089.186 E(kin)=6030.573 temperature=502.646 | | Etotal =-7119.758 grad(E)=35.764 E(BOND)=1933.013 E(ANGL)=1712.898 | | E(DIHE)=1494.772 E(IMPR)=141.469 E(VDW )=404.828 E(ELEC)=-12883.494 | | E(HARM)=0.000 E(CDIH)=13.245 E(NCS )=0.000 E(NOE )=63.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=430.340 E(kin)=56.261 temperature=4.689 | | Etotal =426.728 grad(E)=0.708 E(BOND)=81.447 E(ANGL)=53.924 | | E(DIHE)=126.484 E(IMPR)=17.576 E(VDW )=56.310 E(ELEC)=308.672 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=15.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 422287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1761.531 E(kin)=6019.485 temperature=501.721 | | Etotal =-7781.016 grad(E)=35.184 E(BOND)=1862.112 E(ANGL)=1745.823 | | E(DIHE)=1397.151 E(IMPR)=156.015 E(VDW )=370.413 E(ELEC)=-13383.357 | | E(HARM)=0.000 E(CDIH)=8.240 E(NCS )=0.000 E(NOE )=62.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1710.831 E(kin)=6014.287 temperature=501.288 | | Etotal =-7725.119 grad(E)=34.895 E(BOND)=1850.300 E(ANGL)=1729.743 | | E(DIHE)=1391.670 E(IMPR)=162.328 E(VDW )=395.594 E(ELEC)=-13334.403 | | E(HARM)=0.000 E(CDIH)=12.630 E(NCS )=0.000 E(NOE )=67.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.878 E(kin)=26.673 temperature=2.223 | | Etotal =47.560 grad(E)=0.256 E(BOND)=51.713 E(ANGL)=37.727 | | E(DIHE)=9.115 E(IMPR)=7.844 E(VDW )=20.035 E(ELEC)=47.523 | | E(HARM)=0.000 E(CDIH)=6.695 E(NCS )=0.000 E(NOE )=9.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1192.793 E(kin)=6027.858 temperature=502.419 | | Etotal =-7220.652 grad(E)=35.619 E(BOND)=1919.227 E(ANGL)=1715.706 | | E(DIHE)=1477.589 E(IMPR)=144.945 E(VDW )=403.289 E(ELEC)=-12958.645 | | E(HARM)=0.000 E(CDIH)=13.143 E(NCS )=0.000 E(NOE )=64.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=456.375 E(kin)=52.850 temperature=4.405 | | Etotal =450.579 grad(E)=0.730 E(BOND)=83.210 E(ANGL)=51.959 | | E(DIHE)=121.746 E(IMPR)=18.114 E(VDW )=52.164 E(ELEC)=328.655 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=14.706 | | 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 430246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1903.274 E(kin)=5978.195 temperature=498.280 | | Etotal =-7881.468 grad(E)=34.552 E(BOND)=1848.039 E(ANGL)=1633.760 | | E(DIHE)=1370.369 E(IMPR)=149.589 E(VDW )=507.618 E(ELEC)=-13486.291 | | E(HARM)=0.000 E(CDIH)=18.114 E(NCS )=0.000 E(NOE )=77.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1901.731 E(kin)=6013.905 temperature=501.256 | | Etotal =-7915.636 grad(E)=34.569 E(BOND)=1828.382 E(ANGL)=1691.421 | | E(DIHE)=1366.843 E(IMPR)=155.426 E(VDW )=409.739 E(ELEC)=-13447.194 | | E(HARM)=0.000 E(CDIH)=15.403 E(NCS )=0.000 E(NOE )=64.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.071 E(kin)=44.418 temperature=3.702 | | Etotal =44.292 grad(E)=0.251 E(BOND)=45.724 E(ANGL)=34.183 | | E(DIHE)=8.758 E(IMPR)=5.932 E(VDW )=33.786 E(ELEC)=43.065 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=7.803 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1294.070 E(kin)=6025.865 temperature=502.253 | | Etotal =-7319.935 grad(E)=35.469 E(BOND)=1906.249 E(ANGL)=1712.236 | | E(DIHE)=1461.768 E(IMPR)=146.443 E(VDW )=404.211 E(ELEC)=-13028.438 | | E(HARM)=0.000 E(CDIH)=13.466 E(NCS )=0.000 E(NOE )=64.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=490.331 E(kin)=51.960 temperature=4.331 | | Etotal =483.158 grad(E)=0.775 E(BOND)=85.111 E(ANGL)=50.529 | | E(DIHE)=119.237 E(IMPR)=17.312 E(VDW )=50.005 E(ELEC)=349.391 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=13.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 439458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1985.323 E(kin)=6020.023 temperature=501.766 | | Etotal =-8005.346 grad(E)=34.254 E(BOND)=1878.837 E(ANGL)=1667.849 | | E(DIHE)=1408.178 E(IMPR)=169.514 E(VDW )=497.194 E(ELEC)=-13698.092 | | E(HARM)=0.000 E(CDIH)=16.667 E(NCS )=0.000 E(NOE )=54.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1959.052 E(kin)=6010.177 temperature=500.946 | | Etotal =-7969.229 grad(E)=34.422 E(BOND)=1819.499 E(ANGL)=1716.890 | | E(DIHE)=1384.104 E(IMPR)=153.973 E(VDW )=455.722 E(ELEC)=-13577.032 | | E(HARM)=0.000 E(CDIH)=14.159 E(NCS )=0.000 E(NOE )=63.456 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.885 E(kin)=34.879 temperature=2.907 | | Etotal =51.132 grad(E)=0.263 E(BOND)=42.724 E(ANGL)=43.164 | | E(DIHE)=8.996 E(IMPR)=9.451 E(VDW )=21.590 E(ELEC)=60.323 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=7.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1377.193 E(kin)=6023.904 temperature=502.090 | | Etotal =-7401.097 grad(E)=35.338 E(BOND)=1895.405 E(ANGL)=1712.818 | | E(DIHE)=1452.060 E(IMPR)=147.384 E(VDW )=410.650 E(ELEC)=-13097.012 | | E(HARM)=0.000 E(CDIH)=13.552 E(NCS )=0.000 E(NOE )=64.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=508.909 E(kin)=50.412 temperature=4.202 | | Etotal =500.698 grad(E)=0.809 E(BOND)=85.964 E(ANGL)=49.692 | | E(DIHE)=114.499 E(IMPR)=16.722 E(VDW )=50.363 E(ELEC)=374.415 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=13.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 447158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2102.203 E(kin)=6068.364 temperature=505.795 | | Etotal =-8170.566 grad(E)=34.216 E(BOND)=1872.588 E(ANGL)=1693.255 | | E(DIHE)=1396.501 E(IMPR)=164.309 E(VDW )=432.761 E(ELEC)=-13807.340 | | E(HARM)=0.000 E(CDIH)=11.776 E(NCS )=0.000 E(NOE )=65.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2091.332 E(kin)=6014.375 temperature=501.295 | | Etotal =-8105.707 grad(E)=34.304 E(BOND)=1812.039 E(ANGL)=1700.704 | | E(DIHE)=1405.518 E(IMPR)=165.940 E(VDW )=471.361 E(ELEC)=-13732.078 | | E(HARM)=0.000 E(CDIH)=9.798 E(NCS )=0.000 E(NOE )=61.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.755 E(kin)=40.232 temperature=3.353 | | Etotal =52.761 grad(E)=0.142 E(BOND)=49.996 E(ANGL)=33.127 | | E(DIHE)=14.035 E(IMPR)=3.951 E(VDW )=36.626 E(ELEC)=32.521 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=9.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1456.542 E(kin)=6022.845 temperature=502.001 | | Etotal =-7479.387 grad(E)=35.223 E(BOND)=1886.143 E(ANGL)=1711.472 | | E(DIHE)=1446.889 E(IMPR)=149.446 E(VDW )=417.395 E(ELEC)=-13167.575 | | E(HARM)=0.000 E(CDIH)=13.135 E(NCS )=0.000 E(NOE )=63.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=530.003 E(kin)=49.475 temperature=4.124 | | Etotal =521.716 grad(E)=0.831 E(BOND)=86.792 E(ANGL)=48.284 | | E(DIHE)=109.037 E(IMPR)=16.861 E(VDW )=52.609 E(ELEC)=405.661 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=12.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2079.498 E(kin)=5993.925 temperature=499.591 | | Etotal =-8073.423 grad(E)=34.468 E(BOND)=1919.264 E(ANGL)=1688.604 | | E(DIHE)=1368.538 E(IMPR)=163.514 E(VDW )=364.671 E(ELEC)=-13641.708 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=51.136 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2114.172 E(kin)=5993.758 temperature=499.577 | | Etotal =-8107.930 grad(E)=34.389 E(BOND)=1804.872 E(ANGL)=1729.124 | | E(DIHE)=1388.604 E(IMPR)=160.163 E(VDW )=397.850 E(ELEC)=-13654.938 | | E(HARM)=0.000 E(CDIH)=10.459 E(NCS )=0.000 E(NOE )=55.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.774 E(kin)=41.920 temperature=3.494 | | Etotal =51.075 grad(E)=0.242 E(BOND)=55.705 E(ANGL)=35.460 | | E(DIHE)=13.678 E(IMPR)=5.005 E(VDW )=21.678 E(ELEC)=48.933 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=8.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1522.305 E(kin)=6019.937 temperature=501.759 | | Etotal =-7542.241 grad(E)=35.140 E(BOND)=1878.015 E(ANGL)=1713.237 | | E(DIHE)=1441.060 E(IMPR)=150.517 E(VDW )=415.441 E(ELEC)=-13216.311 | | E(HARM)=0.000 E(CDIH)=12.868 E(NCS )=0.000 E(NOE )=62.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=540.219 E(kin)=49.547 temperature=4.130 | | Etotal =529.892 grad(E)=0.830 E(BOND)=87.660 E(ANGL)=47.456 | | E(DIHE)=104.999 E(IMPR)=16.392 E(VDW )=50.718 E(ELEC)=411.973 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=12.785 | | 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 464496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2166.838 E(kin)=6071.537 temperature=506.060 | | Etotal =-8238.375 grad(E)=34.449 E(BOND)=1819.646 E(ANGL)=1712.923 | | E(DIHE)=1367.628 E(IMPR)=164.944 E(VDW )=588.771 E(ELEC)=-13976.236 | | E(HARM)=0.000 E(CDIH)=18.540 E(NCS )=0.000 E(NOE )=65.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2132.403 E(kin)=6012.521 temperature=501.141 | | Etotal =-8144.923 grad(E)=34.402 E(BOND)=1813.208 E(ANGL)=1712.441 | | E(DIHE)=1368.272 E(IMPR)=163.630 E(VDW )=469.794 E(ELEC)=-13747.222 | | E(HARM)=0.000 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=65.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.428 E(kin)=41.270 temperature=3.440 | | Etotal =43.056 grad(E)=0.338 E(BOND)=42.523 E(ANGL)=25.992 | | E(DIHE)=11.361 E(IMPR)=4.923 E(VDW )=69.421 E(ELEC)=111.223 | | E(HARM)=0.000 E(CDIH)=4.193 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1577.768 E(kin)=6019.262 temperature=501.703 | | Etotal =-7597.031 grad(E)=35.073 E(BOND)=1872.124 E(ANGL)=1713.165 | | E(DIHE)=1434.443 E(IMPR)=151.709 E(VDW )=420.382 E(ELEC)=-13264.576 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=63.143 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=544.163 E(kin)=48.899 temperature=4.076 | | Etotal =534.272 grad(E)=0.826 E(BOND)=86.586 E(ANGL)=45.921 | | E(DIHE)=102.333 E(IMPR)=16.146 E(VDW )=54.961 E(ELEC)=422.743 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=12.343 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2271.970 E(kin)=6012.594 temperature=501.147 | | Etotal =-8284.563 grad(E)=34.160 E(BOND)=1813.225 E(ANGL)=1773.024 | | E(DIHE)=1339.022 E(IMPR)=146.676 E(VDW )=459.879 E(ELEC)=-13887.922 | | E(HARM)=0.000 E(CDIH)=11.860 E(NCS )=0.000 E(NOE )=59.672 | | 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)=-2198.846 E(kin)=6010.007 temperature=500.931 | | Etotal =-8208.853 grad(E)=34.313 E(BOND)=1817.065 E(ANGL)=1760.567 | | E(DIHE)=1359.834 E(IMPR)=161.751 E(VDW )=536.422 E(ELEC)=-13920.199 | | E(HARM)=0.000 E(CDIH)=13.072 E(NCS )=0.000 E(NOE )=62.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.590 E(kin)=43.954 temperature=3.664 | | Etotal =54.145 grad(E)=0.280 E(BOND)=47.281 E(ANGL)=33.113 | | E(DIHE)=11.037 E(IMPR)=4.693 E(VDW )=50.124 E(ELEC)=40.662 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=4.948 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1629.525 E(kin)=6018.491 temperature=501.639 | | Etotal =-7648.016 grad(E)=35.010 E(BOND)=1867.536 E(ANGL)=1717.115 | | E(DIHE)=1428.226 E(IMPR)=152.546 E(VDW )=430.052 E(ELEC)=-13319.211 | | E(HARM)=0.000 E(CDIH)=12.621 E(NCS )=0.000 E(NOE )=63.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=548.597 E(kin)=48.573 temperature=4.049 | | Etotal =538.979 grad(E)=0.822 E(BOND)=85.383 E(ANGL)=46.862 | | E(DIHE)=100.174 E(IMPR)=15.764 E(VDW )=63.301 E(ELEC)=443.612 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=11.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2439.728 E(kin)=5987.153 temperature=499.026 | | Etotal =-8426.880 grad(E)=34.436 E(BOND)=1785.332 E(ANGL)=1736.158 | | E(DIHE)=1352.312 E(IMPR)=154.251 E(VDW )=416.214 E(ELEC)=-13937.831 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=57.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2369.748 E(kin)=6019.687 temperature=501.738 | | Etotal =-8389.434 grad(E)=34.160 E(BOND)=1797.468 E(ANGL)=1727.281 | | E(DIHE)=1348.531 E(IMPR)=155.498 E(VDW )=453.037 E(ELEC)=-13935.062 | | E(HARM)=0.000 E(CDIH)=9.811 E(NCS )=0.000 E(NOE )=54.002 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.004 E(kin)=45.164 temperature=3.764 | | Etotal =57.920 grad(E)=0.249 E(BOND)=39.996 E(ANGL)=33.533 | | E(DIHE)=10.415 E(IMPR)=9.114 E(VDW )=21.119 E(ELEC)=28.775 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=3.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1686.465 E(kin)=6018.583 temperature=501.646 | | Etotal =-7705.048 grad(E)=34.944 E(BOND)=1862.146 E(ANGL)=1717.897 | | E(DIHE)=1422.095 E(IMPR)=152.773 E(VDW )=431.820 E(ELEC)=-13366.584 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=62.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=562.931 E(kin)=48.321 temperature=4.028 | | Etotal =554.475 grad(E)=0.825 E(BOND)=84.860 E(ANGL)=46.054 | | E(DIHE)=98.601 E(IMPR)=15.375 E(VDW )=61.405 E(ELEC)=456.780 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=11.743 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2445.787 E(kin)=5984.393 temperature=498.796 | | Etotal =-8430.180 grad(E)=34.838 E(BOND)=1809.594 E(ANGL)=1688.107 | | E(DIHE)=1350.039 E(IMPR)=163.015 E(VDW )=463.837 E(ELEC)=-13983.903 | | E(HARM)=0.000 E(CDIH)=17.712 E(NCS )=0.000 E(NOE )=61.419 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2448.183 E(kin)=6000.354 temperature=500.127 | | Etotal =-8448.537 grad(E)=34.179 E(BOND)=1802.424 E(ANGL)=1679.834 | | E(DIHE)=1358.920 E(IMPR)=152.172 E(VDW )=415.920 E(ELEC)=-13932.429 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=62.687 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.327 E(kin)=42.019 temperature=3.502 | | Etotal =43.861 grad(E)=0.399 E(BOND)=39.467 E(ANGL)=31.447 | | E(DIHE)=11.708 E(IMPR)=4.252 E(VDW )=22.687 E(ELEC)=37.045 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=10.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1740.873 E(kin)=6017.281 temperature=501.538 | | Etotal =-7758.154 grad(E)=34.890 E(BOND)=1857.880 E(ANGL)=1715.178 | | E(DIHE)=1417.583 E(IMPR)=152.730 E(VDW )=430.684 E(ELEC)=-13407.002 | | E(HARM)=0.000 E(CDIH)=12.371 E(NCS )=0.000 E(NOE )=62.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=576.849 E(kin)=48.128 temperature=4.011 | | Etotal =567.700 grad(E)=0.826 E(BOND)=83.873 E(ANGL)=46.219 | | E(DIHE)=96.448 E(IMPR)=14.860 E(VDW )=59.622 E(ELEC)=463.766 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=11.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2291.961 E(kin)=6053.367 temperature=504.545 | | Etotal =-8345.328 grad(E)=34.481 E(BOND)=1763.491 E(ANGL)=1761.790 | | E(DIHE)=1315.492 E(IMPR)=154.397 E(VDW )=357.776 E(ELEC)=-13774.610 | | E(HARM)=0.000 E(CDIH)=8.550 E(NCS )=0.000 E(NOE )=67.785 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2386.768 E(kin)=5981.321 temperature=498.540 | | Etotal =-8368.089 grad(E)=34.161 E(BOND)=1800.318 E(ANGL)=1695.915 | | E(DIHE)=1341.035 E(IMPR)=152.035 E(VDW )=413.490 E(ELEC)=-13844.368 | | E(HARM)=0.000 E(CDIH)=15.101 E(NCS )=0.000 E(NOE )=58.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.703 E(kin)=40.453 temperature=3.372 | | Etotal =72.532 grad(E)=0.337 E(BOND)=41.431 E(ANGL)=47.671 | | E(DIHE)=18.379 E(IMPR)=5.268 E(VDW )=33.922 E(ELEC)=68.433 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1783.933 E(kin)=6014.884 temperature=501.338 | | Etotal =-7798.817 grad(E)=34.841 E(BOND)=1854.042 E(ANGL)=1713.894 | | E(DIHE)=1412.480 E(IMPR)=152.684 E(VDW )=429.538 E(ELEC)=-13436.159 | | E(HARM)=0.000 E(CDIH)=12.553 E(NCS )=0.000 E(NOE )=62.152 | | E(COUP)=0.000 E(CARB)=0.000 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)=580.323 E(kin)=48.491 temperature=4.042 | | Etotal =569.470 grad(E)=0.823 E(BOND)=82.983 E(ANGL)=46.566 | | E(DIHE)=95.232 E(IMPR)=14.422 E(VDW )=58.420 E(ELEC)=461.471 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=11.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2432.666 E(kin)=5981.346 temperature=498.542 | | Etotal =-8414.012 grad(E)=34.029 E(BOND)=1719.097 E(ANGL)=1730.273 | | E(DIHE)=1346.122 E(IMPR)=151.545 E(VDW )=297.165 E(ELEC)=-13736.961 | | E(HARM)=0.000 E(CDIH)=21.117 E(NCS )=0.000 E(NOE )=57.631 | | 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)=-2403.251 E(kin)=6013.677 temperature=501.237 | | Etotal =-8416.928 grad(E)=34.166 E(BOND)=1801.514 E(ANGL)=1685.370 | | E(DIHE)=1334.772 E(IMPR)=155.605 E(VDW )=325.210 E(ELEC)=-13797.260 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=63.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.467 E(kin)=42.369 temperature=3.531 | | Etotal =50.148 grad(E)=0.228 E(BOND)=34.758 E(ANGL)=29.764 | | E(DIHE)=9.467 E(IMPR)=4.166 E(VDW )=21.498 E(ELEC)=23.939 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=6.437 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1822.640 E(kin)=6014.808 temperature=501.332 | | Etotal =-7837.449 grad(E)=34.799 E(BOND)=1850.759 E(ANGL)=1712.111 | | E(DIHE)=1407.623 E(IMPR)=152.866 E(VDW )=423.017 E(ELEC)=-13458.728 | | E(HARM)=0.000 E(CDIH)=12.661 E(NCS )=0.000 E(NOE )=62.242 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=581.666 E(kin)=48.132 temperature=4.012 | | Etotal =571.464 grad(E)=0.815 E(BOND)=81.811 E(ANGL)=46.216 | | E(DIHE)=94.137 E(IMPR)=14.020 E(VDW )=62.179 E(ELEC)=455.326 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=11.154 | | 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 489945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2414.267 E(kin)=6000.107 temperature=500.106 | | Etotal =-8414.373 grad(E)=33.997 E(BOND)=1777.522 E(ANGL)=1697.346 | | E(DIHE)=1335.157 E(IMPR)=149.987 E(VDW )=430.736 E(ELEC)=-13850.863 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=40.766 | | 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)=-2424.168 E(kin)=5996.768 temperature=499.828 | | Etotal =-8420.935 grad(E)=34.185 E(BOND)=1805.803 E(ANGL)=1722.454 | | E(DIHE)=1350.710 E(IMPR)=148.061 E(VDW )=352.642 E(ELEC)=-13868.305 | | E(HARM)=0.000 E(CDIH)=12.585 E(NCS )=0.000 E(NOE )=55.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.655 E(kin)=30.781 temperature=2.566 | | Etotal =30.942 grad(E)=0.171 E(BOND)=31.155 E(ANGL)=17.384 | | E(DIHE)=7.647 E(IMPR)=3.963 E(VDW )=46.940 E(ELEC)=48.129 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=5.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1858.024 E(kin)=6013.747 temperature=501.243 | | Etotal =-7871.771 grad(E)=34.763 E(BOND)=1848.115 E(ANGL)=1712.720 | | E(DIHE)=1404.275 E(IMPR)=152.584 E(VDW )=418.878 E(ELEC)=-13482.821 | | E(HARM)=0.000 E(CDIH)=12.656 E(NCS )=0.000 E(NOE )=61.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=581.787 E(kin)=47.479 temperature=3.957 | | Etotal =571.197 grad(E)=0.805 E(BOND)=80.426 E(ANGL)=45.099 | | E(DIHE)=92.322 E(IMPR)=13.682 E(VDW )=63.581 E(ELEC)=452.272 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=11.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2428.762 E(kin)=5954.816 temperature=496.331 | | Etotal =-8383.579 grad(E)=34.608 E(BOND)=1792.633 E(ANGL)=1724.126 | | E(DIHE)=1357.103 E(IMPR)=153.732 E(VDW )=327.059 E(ELEC)=-13815.160 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=66.265 | | 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)=-2431.132 E(kin)=6000.582 temperature=500.146 | | Etotal =-8431.714 grad(E)=34.204 E(BOND)=1802.973 E(ANGL)=1686.125 | | E(DIHE)=1336.712 E(IMPR)=145.789 E(VDW )=361.052 E(ELEC)=-13838.569 | | E(HARM)=0.000 E(CDIH)=12.235 E(NCS )=0.000 E(NOE )=61.968 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.351 E(kin)=30.760 temperature=2.564 | | Etotal =37.414 grad(E)=0.297 E(BOND)=29.530 E(ANGL)=19.074 | | E(DIHE)=8.806 E(IMPR)=7.188 E(VDW )=34.354 E(ELEC)=23.626 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=9.383 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1889.864 E(kin)=6013.016 temperature=501.182 | | Etotal =-7902.879 grad(E)=34.732 E(BOND)=1845.607 E(ANGL)=1711.242 | | E(DIHE)=1400.522 E(IMPR)=152.206 E(VDW )=415.665 E(ELEC)=-13502.585 | | E(HARM)=0.000 E(CDIH)=12.633 E(NCS )=0.000 E(NOE )=61.831 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=580.462 E(kin)=46.804 temperature=3.901 | | Etotal =569.798 grad(E)=0.796 E(BOND)=79.148 E(ANGL)=44.478 | | E(DIHE)=91.069 E(IMPR)=13.494 E(VDW )=63.710 E(ELEC)=447.054 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=10.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2366.520 E(kin)=5971.896 temperature=497.755 | | Etotal =-8338.416 grad(E)=34.466 E(BOND)=1805.685 E(ANGL)=1722.531 | | E(DIHE)=1340.471 E(IMPR)=163.429 E(VDW )=329.884 E(ELEC)=-13756.071 | | E(HARM)=0.000 E(CDIH)=8.798 E(NCS )=0.000 E(NOE )=46.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2383.571 E(kin)=5990.674 temperature=499.320 | | Etotal =-8374.245 grad(E)=34.341 E(BOND)=1807.768 E(ANGL)=1690.708 | | E(DIHE)=1351.375 E(IMPR)=157.256 E(VDW )=356.613 E(ELEC)=-13807.769 | | E(HARM)=0.000 E(CDIH)=13.049 E(NCS )=0.000 E(NOE )=56.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.632 E(kin)=47.476 temperature=3.957 | | Etotal =54.092 grad(E)=0.282 E(BOND)=33.069 E(ANGL)=26.282 | | E(DIHE)=8.195 E(IMPR)=4.234 E(VDW )=22.508 E(ELEC)=44.282 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=12.000 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1915.848 E(kin)=6011.840 temperature=501.084 | | Etotal =-7927.688 grad(E)=34.711 E(BOND)=1843.616 E(ANGL)=1710.161 | | E(DIHE)=1397.935 E(IMPR)=152.472 E(VDW )=412.557 E(ELEC)=-13518.647 | | E(HARM)=0.000 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=61.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=575.697 E(kin)=47.105 temperature=3.926 | | Etotal =564.636 grad(E)=0.782 E(BOND)=77.869 E(ANGL)=43.949 | | E(DIHE)=89.337 E(IMPR)=13.219 E(VDW )=63.608 E(ELEC)=440.552 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=11.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2405.286 E(kin)=6041.297 temperature=503.539 | | Etotal =-8446.583 grad(E)=33.880 E(BOND)=1738.355 E(ANGL)=1652.896 | | E(DIHE)=1340.394 E(IMPR)=159.396 E(VDW )=336.604 E(ELEC)=-13745.247 | | E(HARM)=0.000 E(CDIH)=13.937 E(NCS )=0.000 E(NOE )=57.083 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2403.138 E(kin)=6005.051 temperature=500.518 | | Etotal =-8408.190 grad(E)=34.286 E(BOND)=1799.505 E(ANGL)=1676.307 | | E(DIHE)=1337.801 E(IMPR)=153.253 E(VDW )=315.040 E(ELEC)=-13761.094 | | E(HARM)=0.000 E(CDIH)=13.661 E(NCS )=0.000 E(NOE )=57.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.656 E(kin)=31.524 temperature=2.627 | | Etotal =32.706 grad(E)=0.291 E(BOND)=32.516 E(ANGL)=28.032 | | E(DIHE)=7.644 E(IMPR)=3.467 E(VDW )=20.427 E(ELEC)=35.000 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=7.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1940.213 E(kin)=6011.500 temperature=501.056 | | Etotal =-7951.713 grad(E)=34.690 E(BOND)=1841.410 E(ANGL)=1708.469 | | E(DIHE)=1394.928 E(IMPR)=152.511 E(VDW )=407.681 E(ELEC)=-13530.769 | | E(HARM)=0.000 E(CDIH)=12.705 E(NCS )=0.000 E(NOE )=61.352 | | 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 1000 steps ----------------------- | E(kin)+E(total)=571.098 E(kin)=46.474 temperature=3.874 | | Etotal =560.262 grad(E)=0.771 E(BOND)=76.848 E(ANGL)=43.917 | | E(DIHE)=88.072 E(IMPR)=12.908 E(VDW )=65.698 E(ELEC)=432.706 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=10.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2308.890 E(kin)=5935.022 temperature=494.681 | | Etotal =-8243.912 grad(E)=34.642 E(BOND)=1847.861 E(ANGL)=1726.751 | | E(DIHE)=1351.360 E(IMPR)=149.654 E(VDW )=247.324 E(ELEC)=-13633.586 | | E(HARM)=0.000 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=56.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2346.794 E(kin)=5985.831 temperature=498.916 | | Etotal =-8332.625 grad(E)=34.355 E(BOND)=1811.276 E(ANGL)=1706.883 | | E(DIHE)=1347.502 E(IMPR)=158.508 E(VDW )=318.636 E(ELEC)=-13745.136 | | E(HARM)=0.000 E(CDIH)=14.570 E(NCS )=0.000 E(NOE )=55.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.218 E(kin)=35.793 temperature=2.983 | | Etotal =43.373 grad(E)=0.353 E(BOND)=38.828 E(ANGL)=39.559 | | E(DIHE)=3.027 E(IMPR)=5.958 E(VDW )=42.634 E(ELEC)=77.781 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=8.923 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1959.574 E(kin)=6010.278 temperature=500.954 | | Etotal =-7969.852 grad(E)=34.674 E(BOND)=1839.975 E(ANGL)=1708.393 | | E(DIHE)=1392.670 E(IMPR)=152.797 E(VDW )=403.441 E(ELEC)=-13540.977 | | E(HARM)=0.000 E(CDIH)=12.794 E(NCS )=0.000 E(NOE )=61.056 | | 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 1050 steps ----------------------- | E(kin)+E(total)=564.059 E(kin)=46.345 temperature=3.863 | | Etotal =552.826 grad(E)=0.759 E(BOND)=75.746 E(ANGL)=43.720 | | E(DIHE)=86.543 E(IMPR)=12.728 E(VDW )=67.504 E(ELEC)=425.078 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=10.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2323.880 E(kin)=5966.562 temperature=497.310 | | Etotal =-8290.441 grad(E)=34.729 E(BOND)=1846.111 E(ANGL)=1667.213 | | E(DIHE)=1327.970 E(IMPR)=160.920 E(VDW )=296.425 E(ELEC)=-13663.165 | | E(HARM)=0.000 E(CDIH)=19.480 E(NCS )=0.000 E(NOE )=54.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2338.481 E(kin)=6001.120 temperature=500.191 | | Etotal =-8339.602 grad(E)=34.366 E(BOND)=1806.809 E(ANGL)=1688.028 | | E(DIHE)=1336.691 E(IMPR)=158.955 E(VDW )=321.731 E(ELEC)=-13723.600 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=55.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.137 E(kin)=37.638 temperature=3.137 | | Etotal =51.260 grad(E)=0.176 E(BOND)=26.993 E(ANGL)=30.300 | | E(DIHE)=8.851 E(IMPR)=5.401 E(VDW )=33.806 E(ELEC)=61.622 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=7.127 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1976.797 E(kin)=6009.862 temperature=500.919 | | Etotal =-7986.659 grad(E)=34.660 E(BOND)=1838.467 E(ANGL)=1707.467 | | E(DIHE)=1390.125 E(IMPR)=153.077 E(VDW )=399.727 E(ELEC)=-13549.278 | | E(HARM)=0.000 E(CDIH)=12.969 E(NCS )=0.000 E(NOE )=60.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=556.783 E(kin)=46.024 temperature=3.836 | | Etotal =545.688 grad(E)=0.746 E(BOND)=74.549 E(ANGL)=43.409 | | E(DIHE)=85.375 E(IMPR)=12.555 E(VDW )=68.493 E(ELEC)=417.250 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=10.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2331.315 E(kin)=6038.268 temperature=503.287 | | Etotal =-8369.583 grad(E)=34.032 E(BOND)=1784.291 E(ANGL)=1669.504 | | E(DIHE)=1346.226 E(IMPR)=156.771 E(VDW )=283.758 E(ELEC)=-13671.930 | | E(HARM)=0.000 E(CDIH)=11.466 E(NCS )=0.000 E(NOE )=50.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2300.578 E(kin)=6000.562 temperature=500.144 | | Etotal =-8301.140 grad(E)=34.468 E(BOND)=1808.840 E(ANGL)=1667.807 | | E(DIHE)=1330.567 E(IMPR)=150.813 E(VDW )=285.783 E(ELEC)=-13607.220 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=49.398 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.699 E(kin)=35.263 temperature=2.939 | | Etotal =41.488 grad(E)=0.220 E(BOND)=27.238 E(ANGL)=37.331 | | E(DIHE)=8.097 E(IMPR)=4.540 E(VDW )=13.427 E(ELEC)=40.929 | | E(HARM)=0.000 E(CDIH)=3.697 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 1150 steps ----------------------------- | E(kin)+E(total)=-1990.874 E(kin)=6009.457 temperature=500.886 | | Etotal =-8000.332 grad(E)=34.652 E(BOND)=1837.179 E(ANGL)=1705.743 | | E(DIHE)=1387.536 E(IMPR)=152.978 E(VDW )=394.773 E(ELEC)=-13551.798 | | E(HARM)=0.000 E(CDIH)=12.965 E(NCS )=0.000 E(NOE )=60.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=548.559 E(kin)=45.649 temperature=3.805 | | Etotal =537.603 grad(E)=0.732 E(BOND)=73.380 E(ANGL)=43.914 | | E(DIHE)=84.394 E(IMPR)=12.324 E(VDW )=70.959 E(ELEC)=408.339 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=10.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2206.292 E(kin)=5973.270 temperature=497.869 | | Etotal =-8179.562 grad(E)=34.441 E(BOND)=1851.817 E(ANGL)=1679.240 | | E(DIHE)=1344.028 E(IMPR)=140.761 E(VDW )=332.352 E(ELEC)=-13580.921 | | E(HARM)=0.000 E(CDIH)=7.735 E(NCS )=0.000 E(NOE )=45.427 | | 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)=-2285.005 E(kin)=5981.854 temperature=498.585 | | Etotal =-8266.859 grad(E)=34.550 E(BOND)=1821.221 E(ANGL)=1693.093 | | E(DIHE)=1335.104 E(IMPR)=148.875 E(VDW )=306.761 E(ELEC)=-13634.729 | | E(HARM)=0.000 E(CDIH)=12.484 E(NCS )=0.000 E(NOE )=50.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.810 E(kin)=30.786 temperature=2.566 | | Etotal =54.642 grad(E)=0.301 E(BOND)=32.374 E(ANGL)=22.744 | | E(DIHE)=7.812 E(IMPR)=5.176 E(VDW )=15.118 E(ELEC)=50.423 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=4.957 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2003.130 E(kin)=6008.307 temperature=500.790 | | Etotal =-8011.437 grad(E)=34.647 E(BOND)=1836.514 E(ANGL)=1705.216 | | E(DIHE)=1385.351 E(IMPR)=152.807 E(VDW )=391.106 E(ELEC)=-13555.253 | | E(HARM)=0.000 E(CDIH)=12.945 E(NCS )=0.000 E(NOE )=59.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=540.271 E(kin)=45.463 temperature=3.789 | | Etotal =529.089 grad(E)=0.719 E(BOND)=72.209 E(ANGL)=43.313 | | E(DIHE)=83.294 E(IMPR)=12.138 E(VDW )=71.723 E(ELEC)=400.217 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=10.972 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2190.639 E(kin)=6021.784 temperature=501.913 | | Etotal =-8212.423 grad(E)=34.427 E(BOND)=1858.779 E(ANGL)=1652.491 | | E(DIHE)=1340.221 E(IMPR)=140.311 E(VDW )=300.602 E(ELEC)=-13593.806 | | E(HARM)=0.000 E(CDIH)=25.982 E(NCS )=0.000 E(NOE )=62.997 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2213.437 E(kin)=5998.129 temperature=499.941 | | Etotal =-8211.566 grad(E)=34.694 E(BOND)=1828.610 E(ANGL)=1684.886 | | E(DIHE)=1339.215 E(IMPR)=138.814 E(VDW )=292.324 E(ELEC)=-13570.020 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=62.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.275 E(kin)=30.000 temperature=2.501 | | Etotal =33.904 grad(E)=0.192 E(BOND)=21.420 E(ANGL)=34.599 | | E(DIHE)=7.639 E(IMPR)=2.414 E(VDW )=26.031 E(ELEC)=28.394 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=5.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2011.542 E(kin)=6007.900 temperature=500.756 | | Etotal =-8019.442 grad(E)=34.649 E(BOND)=1836.198 E(ANGL)=1704.403 | | E(DIHE)=1383.506 E(IMPR)=152.248 E(VDW )=387.154 E(ELEC)=-13555.844 | | E(HARM)=0.000 E(CDIH)=12.899 E(NCS )=0.000 E(NOE )=59.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=530.971 E(kin)=44.991 temperature=3.750 | | Etotal =519.925 grad(E)=0.706 E(BOND)=70.896 E(ANGL)=43.182 | | E(DIHE)=82.124 E(IMPR)=12.214 E(VDW )=73.077 E(ELEC)=392.182 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=10.814 | | 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 485444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2273.522 E(kin)=6013.332 temperature=501.208 | | Etotal =-8286.854 grad(E)=34.089 E(BOND)=1817.358 E(ANGL)=1657.291 | | E(DIHE)=1340.600 E(IMPR)=137.664 E(VDW )=217.967 E(ELEC)=-13525.843 | | E(HARM)=0.000 E(CDIH)=13.658 E(NCS )=0.000 E(NOE )=54.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2227.077 E(kin)=6008.696 temperature=500.822 | | Etotal =-8235.773 grad(E)=34.638 E(BOND)=1823.790 E(ANGL)=1683.349 | | E(DIHE)=1341.950 E(IMPR)=141.399 E(VDW )=256.405 E(ELEC)=-13552.943 | | E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=57.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.947 E(kin)=34.299 temperature=2.859 | | Etotal =51.824 grad(E)=0.422 E(BOND)=35.823 E(ANGL)=24.912 | | E(DIHE)=8.487 E(IMPR)=4.462 E(VDW )=30.901 E(ELEC)=35.573 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=6.205 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2019.832 E(kin)=6007.931 temperature=500.758 | | Etotal =-8027.763 grad(E)=34.649 E(BOND)=1835.721 E(ANGL)=1703.593 | | E(DIHE)=1381.907 E(IMPR)=151.830 E(VDW )=382.126 E(ELEC)=-13555.732 | | E(HARM)=0.000 E(CDIH)=12.880 E(NCS )=0.000 E(NOE )=59.912 | | E(COUP)=0.000 E(CARB)=0.000 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)=522.360 E(kin)=44.627 temperature=3.720 | | Etotal =511.624 grad(E)=0.697 E(BOND)=69.914 E(ANGL)=42.816 | | E(DIHE)=80.942 E(IMPR)=12.189 E(VDW )=76.182 E(ELEC)=384.630 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=10.681 | | 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 483704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2222.229 E(kin)=6005.109 temperature=500.523 | | Etotal =-8227.338 grad(E)=34.447 E(BOND)=1823.647 E(ANGL)=1709.819 | | E(DIHE)=1365.824 E(IMPR)=145.552 E(VDW )=216.715 E(ELEC)=-13571.774 | | E(HARM)=0.000 E(CDIH)=18.678 E(NCS )=0.000 E(NOE )=64.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2231.156 E(kin)=5992.944 temperature=499.509 | | Etotal =-8224.101 grad(E)=34.611 E(BOND)=1826.782 E(ANGL)=1676.468 | | E(DIHE)=1361.972 E(IMPR)=143.839 E(VDW )=288.438 E(ELEC)=-13588.229 | | E(HARM)=0.000 E(CDIH)=15.322 E(NCS )=0.000 E(NOE )=51.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.610 E(kin)=41.286 temperature=3.441 | | Etotal =46.863 grad(E)=0.401 E(BOND)=31.991 E(ANGL)=31.592 | | E(DIHE)=10.632 E(IMPR)=3.525 E(VDW )=36.320 E(ELEC)=43.730 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2027.659 E(kin)=6007.376 temperature=500.712 | | Etotal =-8035.034 grad(E)=34.647 E(BOND)=1835.390 E(ANGL)=1702.588 | | E(DIHE)=1381.169 E(IMPR)=151.534 E(VDW )=378.656 E(ELEC)=-13556.936 | | E(HARM)=0.000 E(CDIH)=12.971 E(NCS )=0.000 E(NOE )=59.594 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=514.173 E(kin)=44.598 temperature=3.717 | | Etotal =503.508 grad(E)=0.688 E(BOND)=68.904 E(ANGL)=42.762 | | E(DIHE)=79.545 E(IMPR)=12.075 E(VDW )=77.141 E(ELEC)=377.584 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=10.650 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2250.953 E(kin)=5992.124 temperature=499.441 | | Etotal =-8243.077 grad(E)=34.724 E(BOND)=1819.565 E(ANGL)=1718.973 | | E(DIHE)=1360.154 E(IMPR)=140.730 E(VDW )=289.118 E(ELEC)=-13637.542 | | E(HARM)=0.000 E(CDIH)=16.189 E(NCS )=0.000 E(NOE )=49.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2242.369 E(kin)=6002.880 temperature=500.337 | | Etotal =-8245.248 grad(E)=34.602 E(BOND)=1825.505 E(ANGL)=1696.159 | | E(DIHE)=1363.028 E(IMPR)=149.558 E(VDW )=230.322 E(ELEC)=-13579.895 | | E(HARM)=0.000 E(CDIH)=14.002 E(NCS )=0.000 E(NOE )=56.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.969 E(kin)=41.985 temperature=3.499 | | Etotal =46.159 grad(E)=0.480 E(BOND)=39.137 E(ANGL)=29.288 | | E(DIHE)=6.454 E(IMPR)=6.887 E(VDW )=52.003 E(ELEC)=35.380 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=6.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2035.327 E(kin)=6007.215 temperature=500.699 | | Etotal =-8042.542 grad(E)=34.646 E(BOND)=1835.037 E(ANGL)=1702.359 | | E(DIHE)=1380.521 E(IMPR)=151.464 E(VDW )=373.358 E(ELEC)=-13557.756 | | E(HARM)=0.000 E(CDIH)=13.007 E(NCS )=0.000 E(NOE )=59.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=506.489 E(kin)=44.515 temperature=3.710 | | Etotal =496.048 grad(E)=0.682 E(BOND)=68.090 E(ANGL)=42.371 | | E(DIHE)=78.193 E(IMPR)=11.934 E(VDW )=81.194 E(ELEC)=370.865 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=10.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2320.717 E(kin)=5939.499 temperature=495.055 | | Etotal =-8260.216 grad(E)=34.549 E(BOND)=1788.808 E(ANGL)=1728.471 | | E(DIHE)=1371.314 E(IMPR)=141.360 E(VDW )=233.127 E(ELEC)=-13584.056 | | E(HARM)=0.000 E(CDIH)=15.023 E(NCS )=0.000 E(NOE )=45.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2243.726 E(kin)=6005.984 temperature=500.596 | | Etotal =-8249.710 grad(E)=34.614 E(BOND)=1830.985 E(ANGL)=1676.589 | | E(DIHE)=1366.197 E(IMPR)=140.413 E(VDW )=274.856 E(ELEC)=-13601.778 | | E(HARM)=0.000 E(CDIH)=12.323 E(NCS )=0.000 E(NOE )=50.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.025 E(kin)=53.809 temperature=4.485 | | Etotal =73.999 grad(E)=0.431 E(BOND)=33.824 E(ANGL)=36.951 | | E(DIHE)=6.202 E(IMPR)=3.921 E(VDW )=50.429 E(ELEC)=21.861 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=13.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2042.513 E(kin)=6007.173 temperature=500.695 | | Etotal =-8049.686 grad(E)=34.645 E(BOND)=1834.897 E(ANGL)=1701.470 | | E(DIHE)=1380.027 E(IMPR)=151.083 E(VDW )=369.961 E(ELEC)=-13559.274 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=59.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=499.216 E(kin)=44.868 temperature=3.740 | | Etotal =489.077 grad(E)=0.675 E(BOND)=67.204 E(ANGL)=42.457 | | E(DIHE)=76.886 E(IMPR)=11.921 E(VDW )=82.316 E(ELEC)=364.526 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=10.780 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2274.778 E(kin)=5930.554 temperature=494.309 | | Etotal =-8205.331 grad(E)=34.616 E(BOND)=1822.170 E(ANGL)=1710.040 | | E(DIHE)=1323.073 E(IMPR)=144.146 E(VDW )=208.337 E(ELEC)=-13490.527 | | E(HARM)=0.000 E(CDIH)=24.026 E(NCS )=0.000 E(NOE )=53.403 | | 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)=-2302.318 E(kin)=5993.450 temperature=499.551 | | Etotal =-8295.768 grad(E)=34.546 E(BOND)=1828.958 E(ANGL)=1672.368 | | E(DIHE)=1330.809 E(IMPR)=139.401 E(VDW )=219.136 E(ELEC)=-13549.370 | | E(HARM)=0.000 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=51.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.650 E(kin)=46.133 temperature=3.845 | | Etotal =50.120 grad(E)=0.282 E(BOND)=32.301 E(ANGL)=26.227 | | E(DIHE)=17.049 E(IMPR)=5.753 E(VDW )=20.999 E(ELEC)=56.076 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=4.896 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2051.173 E(kin)=6006.715 temperature=500.657 | | Etotal =-8057.888 grad(E)=34.641 E(BOND)=1834.699 E(ANGL)=1700.500 | | E(DIHE)=1378.387 E(IMPR)=150.693 E(VDW )=364.934 E(ELEC)=-13558.944 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=58.899 | | 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 1500 steps ----------------------- | E(kin)+E(total)=493.055 E(kin)=44.979 temperature=3.749 | | Etotal =482.968 grad(E)=0.666 E(BOND)=66.346 E(ANGL)=42.341 | | E(DIHE)=76.172 E(IMPR)=11.953 E(VDW )=85.427 E(ELEC)=358.549 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=10.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2192.420 E(kin)=5991.173 temperature=499.362 | | Etotal =-8183.593 grad(E)=35.175 E(BOND)=1904.749 E(ANGL)=1714.198 | | E(DIHE)=1343.595 E(IMPR)=154.050 E(VDW )=268.227 E(ELEC)=-13628.444 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=54.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.061 E(kin)=5991.649 temperature=499.401 | | Etotal =-8201.711 grad(E)=34.667 E(BOND)=1841.471 E(ANGL)=1701.344 | | E(DIHE)=1339.696 E(IMPR)=150.561 E(VDW )=268.167 E(ELEC)=-13574.532 | | E(HARM)=0.000 E(CDIH)=13.435 E(NCS )=0.000 E(NOE )=58.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.785 E(kin)=39.737 temperature=3.312 | | Etotal =40.433 grad(E)=0.337 E(BOND)=40.302 E(ANGL)=24.004 | | E(DIHE)=12.823 E(IMPR)=5.355 E(VDW )=30.384 E(ELEC)=51.481 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=3.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2056.299 E(kin)=6006.229 temperature=500.616 | | Etotal =-8062.528 grad(E)=34.642 E(BOND)=1834.918 E(ANGL)=1700.527 | | E(DIHE)=1377.139 E(IMPR)=150.689 E(VDW )=361.812 E(ELEC)=-13559.447 | | E(HARM)=0.000 E(CDIH)=12.959 E(NCS )=0.000 E(NOE )=58.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=485.866 E(kin)=44.898 temperature=3.742 | | Etotal =475.849 grad(E)=0.658 E(BOND)=65.678 E(ANGL)=41.875 | | E(DIHE)=75.280 E(IMPR)=11.798 E(VDW )=85.933 E(ELEC)=352.851 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=10.577 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2131.086 E(kin)=5932.170 temperature=494.444 | | Etotal =-8063.256 grad(E)=35.204 E(BOND)=1871.478 E(ANGL)=1713.637 | | E(DIHE)=1324.513 E(IMPR)=131.502 E(VDW )=213.287 E(ELEC)=-13403.398 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=66.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2176.667 E(kin)=5989.745 temperature=499.243 | | Etotal =-8166.412 grad(E)=34.718 E(BOND)=1842.514 E(ANGL)=1668.910 | | E(DIHE)=1336.164 E(IMPR)=147.766 E(VDW )=237.131 E(ELEC)=-13470.635 | | E(HARM)=0.000 E(CDIH)=13.784 E(NCS )=0.000 E(NOE )=57.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.381 E(kin)=45.354 temperature=3.780 | | Etotal =54.959 grad(E)=0.269 E(BOND)=39.324 E(ANGL)=29.709 | | E(DIHE)=7.219 E(IMPR)=7.210 E(VDW )=38.064 E(ELEC)=57.929 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=7.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2060.060 E(kin)=6005.714 temperature=500.574 | | Etotal =-8065.774 grad(E)=34.645 E(BOND)=1835.155 E(ANGL)=1699.539 | | E(DIHE)=1375.858 E(IMPR)=150.598 E(VDW )=357.916 E(ELEC)=-13556.671 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=58.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=478.707 E(kin)=45.004 temperature=3.751 | | Etotal =468.804 grad(E)=0.649 E(BOND)=65.030 E(ANGL)=41.911 | | E(DIHE)=74.448 E(IMPR)=11.693 E(VDW )=87.576 E(ELEC)=347.788 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=10.490 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2173.241 E(kin)=5943.152 temperature=495.359 | | Etotal =-8116.393 grad(E)=35.142 E(BOND)=1856.000 E(ANGL)=1713.637 | | E(DIHE)=1350.280 E(IMPR)=153.926 E(VDW )=221.429 E(ELEC)=-13477.749 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=58.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2157.457 E(kin)=6004.289 temperature=500.455 | | Etotal =-8161.746 grad(E)=34.788 E(BOND)=1836.129 E(ANGL)=1695.288 | | E(DIHE)=1339.356 E(IMPR)=144.454 E(VDW )=142.522 E(ELEC)=-13393.072 | | E(HARM)=0.000 E(CDIH)=11.869 E(NCS )=0.000 E(NOE )=61.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.471 E(kin)=52.330 temperature=4.362 | | Etotal =78.812 grad(E)=0.238 E(BOND)=31.345 E(ANGL)=30.928 | | E(DIHE)=9.086 E(IMPR)=7.399 E(VDW )=45.842 E(ELEC)=63.124 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=4.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2063.011 E(kin)=6005.671 temperature=500.570 | | Etotal =-8068.682 grad(E)=34.649 E(BOND)=1835.185 E(ANGL)=1699.410 | | E(DIHE)=1374.752 E(IMPR)=150.411 E(VDW )=351.389 E(ELEC)=-13551.714 | | E(HARM)=0.000 E(CDIH)=12.951 E(NCS )=0.000 E(NOE )=58.933 | | 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 1650 steps ----------------------- | E(kin)+E(total)=471.831 E(kin)=45.244 temperature=3.771 | | Etotal =462.143 grad(E)=0.641 E(BOND)=64.269 E(ANGL)=41.627 | | E(DIHE)=73.594 E(IMPR)=11.634 E(VDW )=94.150 E(ELEC)=343.800 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=10.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2163.648 E(kin)=5972.498 temperature=497.805 | | Etotal =-8136.145 grad(E)=34.785 E(BOND)=1819.703 E(ANGL)=1707.811 | | E(DIHE)=1344.245 E(IMPR)=135.956 E(VDW )=218.570 E(ELEC)=-13430.306 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=60.638 | | 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)=-2126.126 E(kin)=5997.577 temperature=499.895 | | Etotal =-8123.703 grad(E)=34.758 E(BOND)=1838.120 E(ANGL)=1693.432 | | E(DIHE)=1354.971 E(IMPR)=144.737 E(VDW )=233.886 E(ELEC)=-13457.602 | | E(HARM)=0.000 E(CDIH)=11.794 E(NCS )=0.000 E(NOE )=56.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.097 E(kin)=48.060 temperature=4.006 | | Etotal =56.119 grad(E)=0.405 E(BOND)=44.672 E(ANGL)=31.840 | | E(DIHE)=6.188 E(IMPR)=6.485 E(VDW )=25.753 E(ELEC)=21.137 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=4.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2064.868 E(kin)=6005.433 temperature=500.550 | | Etotal =-8070.301 grad(E)=34.652 E(BOND)=1835.271 E(ANGL)=1699.235 | | E(DIHE)=1374.170 E(IMPR)=150.245 E(VDW )=347.933 E(ELEC)=-13548.946 | | E(HARM)=0.000 E(CDIH)=12.917 E(NCS )=0.000 E(NOE )=58.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=465.000 E(kin)=45.350 temperature=3.780 | | Etotal =455.493 grad(E)=0.636 E(BOND)=63.781 E(ANGL)=41.385 | | E(DIHE)=72.589 E(IMPR)=11.555 E(VDW )=94.958 E(ELEC)=339.099 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=10.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2147.756 E(kin)=6004.208 temperature=500.448 | | Etotal =-8151.964 grad(E)=34.885 E(BOND)=1810.979 E(ANGL)=1715.827 | | E(DIHE)=1332.124 E(IMPR)=155.616 E(VDW )=320.746 E(ELEC)=-13567.388 | | E(HARM)=0.000 E(CDIH)=12.552 E(NCS )=0.000 E(NOE )=67.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2176.933 E(kin)=5998.192 temperature=499.947 | | Etotal =-8175.125 grad(E)=34.714 E(BOND)=1827.905 E(ANGL)=1682.612 | | E(DIHE)=1337.218 E(IMPR)=140.632 E(VDW )=273.489 E(ELEC)=-13510.393 | | E(HARM)=0.000 E(CDIH)=13.563 E(NCS )=0.000 E(NOE )=59.848 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.884 E(kin)=39.479 temperature=3.291 | | Etotal =46.237 grad(E)=0.325 E(BOND)=32.106 E(ANGL)=41.527 | | E(DIHE)=15.229 E(IMPR)=6.840 E(VDW )=50.681 E(ELEC)=57.356 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=6.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2068.070 E(kin)=6005.226 temperature=500.533 | | Etotal =-8073.296 grad(E)=34.654 E(BOND)=1835.060 E(ANGL)=1698.760 | | E(DIHE)=1373.114 E(IMPR)=149.970 E(VDW )=345.806 E(ELEC)=-13547.844 | | E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=58.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=458.712 E(kin)=45.209 temperature=3.768 | | Etotal =449.346 grad(E)=0.629 E(BOND)=63.109 E(ANGL)=41.482 | | E(DIHE)=71.855 E(IMPR)=11.559 E(VDW )=94.798 E(ELEC)=334.422 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=10.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2201.693 E(kin)=6059.352 temperature=505.044 | | Etotal =-8261.045 grad(E)=34.410 E(BOND)=1772.987 E(ANGL)=1677.554 | | E(DIHE)=1313.808 E(IMPR)=166.285 E(VDW )=200.990 E(ELEC)=-13449.284 | | E(HARM)=0.000 E(CDIH)=11.826 E(NCS )=0.000 E(NOE )=44.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2118.328 E(kin)=6006.570 temperature=500.645 | | Etotal =-8124.898 grad(E)=34.819 E(BOND)=1844.975 E(ANGL)=1707.622 | | E(DIHE)=1325.120 E(IMPR)=154.842 E(VDW )=358.897 E(ELEC)=-13583.363 | | E(HARM)=0.000 E(CDIH)=10.086 E(NCS )=0.000 E(NOE )=56.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.146 E(kin)=43.520 temperature=3.627 | | Etotal =60.341 grad(E)=0.255 E(BOND)=31.720 E(ANGL)=40.571 | | E(DIHE)=11.030 E(IMPR)=6.582 E(VDW )=53.878 E(ELEC)=41.352 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=7.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2069.466 E(kin)=6005.263 temperature=500.536 | | Etotal =-8074.729 grad(E)=34.658 E(BOND)=1835.336 E(ANGL)=1699.006 | | E(DIHE)=1371.781 E(IMPR)=150.105 E(VDW )=346.170 E(ELEC)=-13548.831 | | E(HARM)=0.000 E(CDIH)=12.856 E(NCS )=0.000 E(NOE )=58.848 | | 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 1800 steps ----------------------- | E(kin)+E(total)=452.407 E(kin)=45.163 temperature=3.764 | | Etotal =443.257 grad(E)=0.622 E(BOND)=62.471 E(ANGL)=41.482 | | E(DIHE)=71.311 E(IMPR)=11.478 E(VDW )=93.927 E(ELEC)=329.868 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=10.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2236.129 E(kin)=5961.912 temperature=496.923 | | Etotal =-8198.040 grad(E)=34.511 E(BOND)=1803.952 E(ANGL)=1651.316 | | E(DIHE)=1323.342 E(IMPR)=151.387 E(VDW )=360.711 E(ELEC)=-13574.951 | | E(HARM)=0.000 E(CDIH)=14.786 E(NCS )=0.000 E(NOE )=71.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.352 E(kin)=5999.780 temperature=500.079 | | Etotal =-8210.132 grad(E)=34.732 E(BOND)=1833.955 E(ANGL)=1708.636 | | E(DIHE)=1321.006 E(IMPR)=147.201 E(VDW )=266.622 E(ELEC)=-13562.161 | | E(HARM)=0.000 E(CDIH)=11.454 E(NCS )=0.000 E(NOE )=63.154 | | 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)=16.794 E(kin)=34.358 temperature=2.864 | | Etotal =36.779 grad(E)=0.275 E(BOND)=33.394 E(ANGL)=38.959 | | E(DIHE)=4.124 E(IMPR)=5.764 E(VDW )=41.710 E(ELEC)=45.421 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=7.355 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2073.273 E(kin)=6005.115 temperature=500.524 | | Etotal =-8078.389 grad(E)=34.660 E(BOND)=1835.298 E(ANGL)=1699.266 | | E(DIHE)=1370.409 E(IMPR)=150.027 E(VDW )=344.020 E(ELEC)=-13549.191 | | E(HARM)=0.000 E(CDIH)=12.818 E(NCS )=0.000 E(NOE )=58.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=446.844 E(kin)=44.914 temperature=3.744 | | Etotal =437.819 grad(E)=0.616 E(BOND)=61.866 E(ANGL)=41.445 | | E(DIHE)=70.824 E(IMPR)=11.371 E(VDW )=93.794 E(ELEC)=325.473 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=10.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2107.891 E(kin)=6019.587 temperature=501.730 | | Etotal =-8127.479 grad(E)=34.744 E(BOND)=1832.498 E(ANGL)=1782.348 | | E(DIHE)=1312.584 E(IMPR)=151.721 E(VDW )=144.022 E(ELEC)=-13416.820 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=53.395 | | 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)=-2135.163 E(kin)=5985.298 temperature=498.872 | | Etotal =-8120.461 grad(E)=34.782 E(BOND)=1838.592 E(ANGL)=1718.582 | | E(DIHE)=1311.755 E(IMPR)=151.100 E(VDW )=250.033 E(ELEC)=-13460.495 | | E(HARM)=0.000 E(CDIH)=9.584 E(NCS )=0.000 E(NOE )=60.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.030 E(kin)=39.111 temperature=3.260 | | Etotal =46.000 grad(E)=0.323 E(BOND)=32.502 E(ANGL)=42.533 | | E(DIHE)=7.333 E(IMPR)=7.234 E(VDW )=53.292 E(ELEC)=57.817 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=7.034 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2074.902 E(kin)=6004.594 temperature=500.480 | | Etotal =-8079.496 grad(E)=34.664 E(BOND)=1835.385 E(ANGL)=1699.774 | | E(DIHE)=1368.865 E(IMPR)=150.055 E(VDW )=341.546 E(ELEC)=-13546.857 | | E(HARM)=0.000 E(CDIH)=12.733 E(NCS )=0.000 E(NOE )=59.002 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=441.085 E(kin)=44.883 temperature=3.741 | | Etotal =432.136 grad(E)=0.610 E(BOND)=61.276 E(ANGL)=41.589 | | E(DIHE)=70.524 E(IMPR)=11.283 E(VDW )=94.164 E(ELEC)=321.612 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=10.001 | | 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 478144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2173.459 E(kin)=6037.393 temperature=503.214 | | Etotal =-8210.852 grad(E)=34.828 E(BOND)=1818.838 E(ANGL)=1731.702 | | E(DIHE)=1314.463 E(IMPR)=165.345 E(VDW )=308.933 E(ELEC)=-13627.819 | | E(HARM)=0.000 E(CDIH)=13.454 E(NCS )=0.000 E(NOE )=64.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2129.871 E(kin)=6007.411 temperature=500.715 | | Etotal =-8137.282 grad(E)=34.849 E(BOND)=1838.418 E(ANGL)=1719.948 | | E(DIHE)=1316.993 E(IMPR)=154.309 E(VDW )=278.067 E(ELEC)=-13523.272 | | E(HARM)=0.000 E(CDIH)=12.895 E(NCS )=0.000 E(NOE )=65.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.479 E(kin)=40.305 temperature=3.359 | | Etotal =47.173 grad(E)=0.369 E(BOND)=36.127 E(ANGL)=34.682 | | E(DIHE)=6.334 E(IMPR)=4.470 E(VDW )=51.200 E(ELEC)=63.732 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=9.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2076.312 E(kin)=6004.666 temperature=500.486 | | Etotal =-8080.977 grad(E)=34.668 E(BOND)=1835.463 E(ANGL)=1700.292 | | E(DIHE)=1367.535 E(IMPR)=150.164 E(VDW )=339.919 E(ELEC)=-13546.252 | | E(HARM)=0.000 E(CDIH)=12.737 E(NCS )=0.000 E(NOE )=59.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=435.495 E(kin)=44.774 temperature=3.732 | | Etotal =426.725 grad(E)=0.606 E(BOND)=60.763 E(ANGL)=41.549 | | E(DIHE)=70.103 E(IMPR)=11.181 E(VDW )=93.848 E(ELEC)=317.648 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=10.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2202.692 E(kin)=5981.755 temperature=498.577 | | Etotal =-8184.448 grad(E)=35.276 E(BOND)=1920.897 E(ANGL)=1644.224 | | E(DIHE)=1353.364 E(IMPR)=152.478 E(VDW )=334.250 E(ELEC)=-13653.818 | | E(HARM)=0.000 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=53.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2170.202 E(kin)=6002.786 temperature=500.330 | | Etotal =-8172.988 grad(E)=34.855 E(BOND)=1851.541 E(ANGL)=1699.920 | | E(DIHE)=1335.632 E(IMPR)=156.571 E(VDW )=335.439 E(ELEC)=-13612.364 | | E(HARM)=0.000 E(CDIH)=11.163 E(NCS )=0.000 E(NOE )=49.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.830 E(kin)=36.506 temperature=3.043 | | Etotal =42.093 grad(E)=0.287 E(BOND)=32.342 E(ANGL)=40.383 | | E(DIHE)=17.919 E(IMPR)=5.096 E(VDW )=24.182 E(ELEC)=49.347 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=8.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2078.659 E(kin)=6004.619 temperature=500.482 | | Etotal =-8083.278 grad(E)=34.673 E(BOND)=1835.865 E(ANGL)=1700.282 | | E(DIHE)=1366.738 E(IMPR)=150.324 E(VDW )=339.807 E(ELEC)=-13547.905 | | E(HARM)=0.000 E(CDIH)=12.698 E(NCS )=0.000 E(NOE )=58.913 | | 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 2000 steps ----------------------- | E(kin)+E(total)=430.279 E(kin)=44.587 temperature=3.716 | | Etotal =421.654 grad(E)=0.601 E(BOND)=60.269 E(ANGL)=41.521 | | E(DIHE)=69.458 E(IMPR)=11.115 E(VDW )=92.749 E(ELEC)=313.919 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=10.144 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4025 SELRPN: 0 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : -0.07817 0.00798 -0.06141 ang. mom. [amu A/ps] : 151704.30393-136071.95458-109975.60151 kin. ener. [Kcal/mol] : 2.39202 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 476539 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)=-1236.205 E(kin)=5975.605 temperature=498.064 | | Etotal =-7211.811 grad(E)=34.721 E(BOND)=1883.082 E(ANGL)=1691.441 | | E(DIHE)=2255.607 E(IMPR)=213.469 E(VDW )=334.250 E(ELEC)=-13653.818 | | E(HARM)=0.000 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=53.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1291.270 E(kin)=5981.487 temperature=498.554 | | Etotal =-7272.757 grad(E)=35.277 E(BOND)=1925.838 E(ANGL)=1725.229 | | E(DIHE)=2069.166 E(IMPR)=190.500 E(VDW )=158.118 E(ELEC)=-13438.318 | | E(HARM)=0.000 E(CDIH)=17.331 E(NCS )=0.000 E(NOE )=79.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1232.744 E(kin)=6007.118 temperature=500.691 | | Etotal =-7239.861 grad(E)=35.617 E(BOND)=1914.094 E(ANGL)=1738.734 | | E(DIHE)=2128.295 E(IMPR)=197.610 E(VDW )=235.454 E(ELEC)=-13522.445 | | E(HARM)=0.000 E(CDIH)=11.709 E(NCS )=0.000 E(NOE )=56.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.745 E(kin)=63.783 temperature=5.316 | | Etotal =87.569 grad(E)=0.541 E(BOND)=40.058 E(ANGL)=44.335 | | E(DIHE)=49.305 E(IMPR)=6.104 E(VDW )=44.543 E(ELEC)=59.468 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=6.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1351.645 E(kin)=6052.697 temperature=504.490 | | Etotal =-7404.342 grad(E)=35.206 E(BOND)=1876.170 E(ANGL)=1677.060 | | E(DIHE)=2074.910 E(IMPR)=173.998 E(VDW )=238.861 E(ELEC)=-13519.872 | | E(HARM)=0.000 E(CDIH)=19.838 E(NCS )=0.000 E(NOE )=54.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1340.576 E(kin)=6008.547 temperature=500.810 | | Etotal =-7349.123 grad(E)=35.459 E(BOND)=1898.064 E(ANGL)=1750.764 | | E(DIHE)=2080.203 E(IMPR)=182.849 E(VDW )=208.066 E(ELEC)=-13545.146 | | E(HARM)=0.000 E(CDIH)=10.847 E(NCS )=0.000 E(NOE )=65.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.129 E(kin)=48.867 temperature=4.073 | | Etotal =50.133 grad(E)=0.257 E(BOND)=33.601 E(ANGL)=45.573 | | E(DIHE)=14.045 E(IMPR)=7.515 E(VDW )=23.884 E(ELEC)=57.864 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=8.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1286.660 E(kin)=6007.832 temperature=500.750 | | Etotal =-7294.492 grad(E)=35.538 E(BOND)=1906.079 E(ANGL)=1744.749 | | E(DIHE)=2104.249 E(IMPR)=190.230 E(VDW )=221.760 E(ELEC)=-13533.796 | | E(HARM)=0.000 E(CDIH)=11.278 E(NCS )=0.000 E(NOE )=60.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=72.363 E(kin)=56.821 temperature=4.736 | | Etotal =89.863 grad(E)=0.431 E(BOND)=37.830 E(ANGL)=45.359 | | E(DIHE)=43.501 E(IMPR)=10.067 E(VDW )=38.272 E(ELEC)=59.759 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=8.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1347.584 E(kin)=5980.772 temperature=498.495 | | Etotal =-7328.356 grad(E)=35.510 E(BOND)=1944.703 E(ANGL)=1662.594 | | E(DIHE)=2040.131 E(IMPR)=188.233 E(VDW )=302.481 E(ELEC)=-13535.253 | | E(HARM)=0.000 E(CDIH)=9.595 E(NCS )=0.000 E(NOE )=59.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1374.211 E(kin)=5997.540 temperature=499.892 | | Etotal =-7371.751 grad(E)=35.419 E(BOND)=1896.778 E(ANGL)=1692.965 | | E(DIHE)=2077.734 E(IMPR)=176.540 E(VDW )=278.324 E(ELEC)=-13566.064 | | E(HARM)=0.000 E(CDIH)=12.776 E(NCS )=0.000 E(NOE )=59.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.671 E(kin)=37.947 temperature=3.163 | | Etotal =41.698 grad(E)=0.229 E(BOND)=38.901 E(ANGL)=31.290 | | E(DIHE)=17.532 E(IMPR)=5.364 E(VDW )=31.936 E(ELEC)=21.897 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=5.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1315.844 E(kin)=6004.401 temperature=500.464 | | Etotal =-7320.245 grad(E)=35.498 E(BOND)=1902.979 E(ANGL)=1727.488 | | E(DIHE)=2095.411 E(IMPR)=185.666 E(VDW )=240.614 E(ELEC)=-13544.552 | | E(HARM)=0.000 E(CDIH)=11.777 E(NCS )=0.000 E(NOE )=60.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=73.150 E(kin)=51.536 temperature=4.296 | | Etotal =85.379 grad(E)=0.380 E(BOND)=38.441 E(ANGL)=47.894 | | E(DIHE)=38.990 E(IMPR)=10.899 E(VDW )=45.028 E(ELEC)=52.650 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=7.733 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1270.807 E(kin)=5944.083 temperature=495.437 | | Etotal =-7214.890 grad(E)=35.962 E(BOND)=1908.870 E(ANGL)=1784.064 | | E(DIHE)=2050.211 E(IMPR)=182.938 E(VDW )=241.733 E(ELEC)=-13448.697 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=61.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1282.193 E(kin)=5989.477 temperature=499.220 | | Etotal =-7271.670 grad(E)=35.523 E(BOND)=1909.061 E(ANGL)=1748.511 | | E(DIHE)=2055.025 E(IMPR)=179.929 E(VDW )=261.084 E(ELEC)=-13496.783 | | E(HARM)=0.000 E(CDIH)=12.733 E(NCS )=0.000 E(NOE )=58.769 | | 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)=27.979 E(kin)=41.428 temperature=3.453 | | Etotal =41.565 grad(E)=0.299 E(BOND)=34.707 E(ANGL)=38.710 | | E(DIHE)=14.121 E(IMPR)=5.004 E(VDW )=39.092 E(ELEC)=43.457 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=8.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1307.431 E(kin)=6000.670 temperature=500.153 | | Etotal =-7308.101 grad(E)=35.504 E(BOND)=1904.499 E(ANGL)=1732.744 | | E(DIHE)=2085.315 E(IMPR)=184.232 E(VDW )=245.732 E(ELEC)=-13532.610 | | E(HARM)=0.000 E(CDIH)=12.016 E(NCS )=0.000 E(NOE )=59.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=66.492 E(kin)=49.627 temperature=4.136 | | Etotal =79.633 grad(E)=0.362 E(BOND)=37.635 E(ANGL)=46.668 | | E(DIHE)=38.676 E(IMPR)=10.076 E(VDW )=44.511 E(ELEC)=54.580 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=7.978 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.00027 -0.03291 0.00139 ang. mom. [amu A/ps] : 10929.34956 36824.87300-230874.13772 kin. ener. [Kcal/mol] : 0.26090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-1398.362 E(kin)=5731.390 temperature=477.709 | | Etotal =-7129.752 grad(E)=35.430 E(BOND)=1871.040 E(ANGL)=1833.856 | | E(DIHE)=2050.211 E(IMPR)=256.113 E(VDW )=241.733 E(ELEC)=-13448.697 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=61.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1737.199 E(kin)=5726.942 temperature=477.338 | | Etotal =-7464.142 grad(E)=34.809 E(BOND)=1801.120 E(ANGL)=1675.805 | | E(DIHE)=2010.644 E(IMPR)=216.200 E(VDW )=316.434 E(ELEC)=-13560.082 | | E(HARM)=0.000 E(CDIH)=9.384 E(NCS )=0.000 E(NOE )=66.353 | | 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)=-1620.535 E(kin)=5740.600 temperature=478.476 | | Etotal =-7361.135 grad(E)=35.077 E(BOND)=1858.355 E(ANGL)=1717.396 | | E(DIHE)=2044.790 E(IMPR)=218.243 E(VDW )=225.138 E(ELEC)=-13498.195 | | E(HARM)=0.000 E(CDIH)=14.014 E(NCS )=0.000 E(NOE )=59.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.620 E(kin)=38.529 temperature=3.211 | | Etotal =85.622 grad(E)=0.281 E(BOND)=34.063 E(ANGL)=39.062 | | E(DIHE)=21.023 E(IMPR)=14.560 E(VDW )=29.105 E(ELEC)=45.080 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=4.175 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1869.116 E(kin)=5680.979 temperature=473.507 | | Etotal =-7550.095 grad(E)=35.189 E(BOND)=1869.480 E(ANGL)=1634.652 | | E(DIHE)=2062.608 E(IMPR)=191.286 E(VDW )=241.926 E(ELEC)=-13623.457 | | E(HARM)=0.000 E(CDIH)=13.554 E(NCS )=0.000 E(NOE )=59.856 | | 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)=-1777.965 E(kin)=5715.219 temperature=476.361 | | Etotal =-7493.184 grad(E)=34.862 E(BOND)=1839.745 E(ANGL)=1662.921 | | E(DIHE)=2053.063 E(IMPR)=201.003 E(VDW )=259.152 E(ELEC)=-13575.984 | | E(HARM)=0.000 E(CDIH)=11.146 E(NCS )=0.000 E(NOE )=55.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.919 E(kin)=37.331 temperature=3.112 | | Etotal =59.583 grad(E)=0.263 E(BOND)=30.417 E(ANGL)=22.593 | | E(DIHE)=15.040 E(IMPR)=6.014 E(VDW )=31.404 E(ELEC)=48.289 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=10.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1699.250 E(kin)=5727.910 temperature=477.419 | | Etotal =-7427.160 grad(E)=34.969 E(BOND)=1849.050 E(ANGL)=1690.159 | | E(DIHE)=2048.926 E(IMPR)=209.623 E(VDW )=242.145 E(ELEC)=-13537.090 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=57.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.195 E(kin)=40.001 temperature=3.334 | | Etotal =98.994 grad(E)=0.293 E(BOND)=33.606 E(ANGL)=41.953 | | E(DIHE)=18.740 E(IMPR)=14.085 E(VDW )=34.726 E(ELEC)=60.785 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=8.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1874.480 E(kin)=5712.706 temperature=476.151 | | Etotal =-7587.187 grad(E)=34.938 E(BOND)=1838.621 E(ANGL)=1637.859 | | E(DIHE)=2072.171 E(IMPR)=219.213 E(VDW )=346.233 E(ELEC)=-13765.553 | | E(HARM)=0.000 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=55.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1872.918 E(kin)=5700.363 temperature=475.123 | | Etotal =-7573.281 grad(E)=34.688 E(BOND)=1827.761 E(ANGL)=1662.575 | | E(DIHE)=2067.182 E(IMPR)=203.348 E(VDW )=321.314 E(ELEC)=-13728.769 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=60.179 | | 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)=19.788 E(kin)=38.857 temperature=3.239 | | Etotal =42.116 grad(E)=0.273 E(BOND)=37.118 E(ANGL)=36.308 | | E(DIHE)=14.220 E(IMPR)=9.415 E(VDW )=47.082 E(ELEC)=52.504 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=6.803 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1757.139 E(kin)=5718.727 temperature=476.653 | | Etotal =-7475.867 grad(E)=34.875 E(BOND)=1841.954 E(ANGL)=1680.964 | | E(DIHE)=2055.012 E(IMPR)=207.531 E(VDW )=268.535 E(ELEC)=-13600.983 | | E(HARM)=0.000 E(CDIH)=12.763 E(NCS )=0.000 E(NOE )=58.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.181 E(kin)=41.697 temperature=3.475 | | Etotal =108.946 grad(E)=0.316 E(BOND)=36.234 E(ANGL)=42.212 | | E(DIHE)=19.380 E(IMPR)=13.060 E(VDW )=54.182 E(ELEC)=107.456 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=7.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1954.443 E(kin)=5759.451 temperature=480.048 | | Etotal =-7713.894 grad(E)=34.476 E(BOND)=1845.482 E(ANGL)=1684.197 | | E(DIHE)=2070.855 E(IMPR)=205.037 E(VDW )=296.012 E(ELEC)=-13887.535 | | E(HARM)=0.000 E(CDIH)=11.155 E(NCS )=0.000 E(NOE )=60.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.661 E(kin)=5708.728 temperature=475.820 | | Etotal =-7646.390 grad(E)=34.503 E(BOND)=1825.784 E(ANGL)=1663.204 | | E(DIHE)=2088.674 E(IMPR)=209.383 E(VDW )=341.781 E(ELEC)=-13845.873 | | E(HARM)=0.000 E(CDIH)=10.722 E(NCS )=0.000 E(NOE )=59.935 | | 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)=30.843 E(kin)=43.115 temperature=3.594 | | Etotal =46.605 grad(E)=0.216 E(BOND)=34.260 E(ANGL)=31.189 | | E(DIHE)=12.726 E(IMPR)=5.994 E(VDW )=19.725 E(ELEC)=44.272 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=4.552 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1802.270 E(kin)=5716.228 temperature=476.445 | | Etotal =-7518.497 grad(E)=34.782 E(BOND)=1837.911 E(ANGL)=1676.524 | | E(DIHE)=2063.427 E(IMPR)=207.994 E(VDW )=286.846 E(ELEC)=-13662.205 | | E(HARM)=0.000 E(CDIH)=12.253 E(NCS )=0.000 E(NOE )=58.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.455 E(kin)=42.279 temperature=3.524 | | Etotal =122.054 grad(E)=0.335 E(BOND)=36.430 E(ANGL)=40.481 | | E(DIHE)=23.123 E(IMPR)=11.728 E(VDW )=57.489 E(ELEC)=142.810 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=7.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.00076 -0.00740 0.00960 ang. mom. [amu A/ps] : -81061.84725 56402.82844 246323.97408 kin. ener. [Kcal/mol] : 0.03549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-2198.150 E(kin)=5415.593 temperature=451.387 | | Etotal =-7613.743 grad(E)=34.095 E(BOND)=1813.241 E(ANGL)=1734.573 | | E(DIHE)=2070.855 E(IMPR)=287.051 E(VDW )=296.012 E(ELEC)=-13887.535 | | E(HARM)=0.000 E(CDIH)=11.155 E(NCS )=0.000 E(NOE )=60.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2559.824 E(kin)=5346.099 temperature=445.595 | | Etotal =-7905.923 grad(E)=33.523 E(BOND)=1758.625 E(ANGL)=1577.834 | | E(DIHE)=2052.756 E(IMPR)=226.865 E(VDW )=239.814 E(ELEC)=-13817.688 | | E(HARM)=0.000 E(CDIH)=7.501 E(NCS )=0.000 E(NOE )=48.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2442.126 E(kin)=5442.017 temperature=453.590 | | Etotal =-7884.142 grad(E)=33.473 E(BOND)=1747.921 E(ANGL)=1575.956 | | E(DIHE)=2063.501 E(IMPR)=237.886 E(VDW )=311.322 E(ELEC)=-13890.283 | | E(HARM)=0.000 E(CDIH)=11.096 E(NCS )=0.000 E(NOE )=58.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.747 E(kin)=50.488 temperature=4.208 | | Etotal =87.184 grad(E)=0.287 E(BOND)=30.967 E(ANGL)=52.548 | | E(DIHE)=10.701 E(IMPR)=15.659 E(VDW )=45.418 E(ELEC)=49.831 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=4.790 | | 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 483519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2508.070 E(kin)=5426.786 temperature=452.320 | | Etotal =-7934.857 grad(E)=33.292 E(BOND)=1725.430 E(ANGL)=1564.337 | | E(DIHE)=2063.167 E(IMPR)=217.123 E(VDW )=247.005 E(ELEC)=-13820.673 | | E(HARM)=0.000 E(CDIH)=11.239 E(NCS )=0.000 E(NOE )=57.517 | | 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)=-2535.570 E(kin)=5393.805 temperature=449.571 | | Etotal =-7929.375 grad(E)=33.370 E(BOND)=1731.455 E(ANGL)=1551.040 | | E(DIHE)=2063.242 E(IMPR)=224.278 E(VDW )=248.762 E(ELEC)=-13815.689 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=56.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.615 E(kin)=44.990 temperature=3.750 | | Etotal =47.165 grad(E)=0.356 E(BOND)=46.688 E(ANGL)=31.909 | | E(DIHE)=11.393 E(IMPR)=6.871 E(VDW )=23.490 E(ELEC)=27.075 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=6.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2488.848 E(kin)=5417.911 temperature=451.580 | | Etotal =-7906.759 grad(E)=33.422 E(BOND)=1739.688 E(ANGL)=1563.498 | | E(DIHE)=2063.371 E(IMPR)=231.082 E(VDW )=280.042 E(ELEC)=-13852.986 | | E(HARM)=0.000 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=57.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.338 E(kin)=53.551 temperature=4.463 | | Etotal =73.650 grad(E)=0.327 E(BOND)=40.462 E(ANGL)=45.221 | | E(DIHE)=11.053 E(IMPR)=13.875 E(VDW )=47.809 E(ELEC)=54.764 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2697.265 E(kin)=5416.187 temperature=451.437 | | Etotal =-8113.452 grad(E)=32.980 E(BOND)=1661.938 E(ANGL)=1482.342 | | E(DIHE)=2033.888 E(IMPR)=229.211 E(VDW )=343.051 E(ELEC)=-13948.050 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=77.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2596.704 E(kin)=5422.405 temperature=451.955 | | Etotal =-8019.108 grad(E)=33.273 E(BOND)=1723.848 E(ANGL)=1529.289 | | E(DIHE)=2037.962 E(IMPR)=219.529 E(VDW )=302.562 E(ELEC)=-13894.367 | | E(HARM)=0.000 E(CDIH)=10.302 E(NCS )=0.000 E(NOE )=51.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.957 E(kin)=44.547 temperature=3.713 | | Etotal =75.174 grad(E)=0.351 E(BOND)=42.890 E(ANGL)=42.990 | | E(DIHE)=11.287 E(IMPR)=6.252 E(VDW )=18.651 E(ELEC)=59.588 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=8.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2524.800 E(kin)=5419.409 temperature=451.705 | | Etotal =-7944.209 grad(E)=33.372 E(BOND)=1734.408 E(ANGL)=1552.095 | | E(DIHE)=2054.902 E(IMPR)=227.231 E(VDW )=287.548 E(ELEC)=-13866.780 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=55.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.041 E(kin)=50.771 temperature=4.232 | | Etotal =91.131 grad(E)=0.343 E(BOND)=41.957 E(ANGL)=47.322 | | E(DIHE)=16.352 E(IMPR)=13.078 E(VDW )=41.863 E(ELEC)=59.695 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=7.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2618.257 E(kin)=5427.331 temperature=452.366 | | Etotal =-8045.588 grad(E)=33.059 E(BOND)=1703.172 E(ANGL)=1479.990 | | E(DIHE)=2077.900 E(IMPR)=199.962 E(VDW )=325.239 E(ELEC)=-13906.208 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=65.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2639.536 E(kin)=5389.483 temperature=449.211 | | Etotal =-8029.019 grad(E)=33.172 E(BOND)=1724.463 E(ANGL)=1537.840 | | E(DIHE)=2055.764 E(IMPR)=215.957 E(VDW )=368.634 E(ELEC)=-14000.934 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=58.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.982 E(kin)=26.974 temperature=2.248 | | Etotal =29.803 grad(E)=0.179 E(BOND)=33.725 E(ANGL)=25.255 | | E(DIHE)=13.776 E(IMPR)=10.433 E(VDW )=27.445 E(ELEC)=44.404 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=9.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2553.484 E(kin)=5411.927 temperature=451.082 | | Etotal =-7965.411 grad(E)=33.322 E(BOND)=1731.922 E(ANGL)=1548.531 | | E(DIHE)=2055.117 E(IMPR)=224.412 E(VDW )=307.820 E(ELEC)=-13900.318 | | E(HARM)=0.000 E(CDIH)=10.751 E(NCS )=0.000 E(NOE )=56.354 | | 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 200 steps ----------------------- | E(kin)+E(total)=97.818 E(kin)=47.782 temperature=3.983 | | Etotal =88.314 grad(E)=0.322 E(BOND)=40.289 E(ANGL)=43.325 | | E(DIHE)=15.752 E(IMPR)=13.391 E(VDW )=52.302 E(ELEC)=80.871 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=8.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.05433 -0.04864 0.01517 ang. mom. [amu A/ps] : -48992.45371 -84106.98099 -13805.77377 kin. ener. [Kcal/mol] : 1.33407 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-2923.132 E(kin)=5032.242 temperature=419.435 | | Etotal =-7955.374 grad(E)=32.742 E(BOND)=1672.518 E(ANGL)=1520.873 | | E(DIHE)=2077.900 E(IMPR)=279.947 E(VDW )=325.239 E(ELEC)=-13906.208 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=65.958 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3251.304 E(kin)=5161.856 temperature=430.238 | | Etotal =-8413.160 grad(E)=32.341 E(BOND)=1620.434 E(ANGL)=1434.417 | | E(DIHE)=2029.369 E(IMPR)=239.405 E(VDW )=387.568 E(ELEC)=-14194.068 | | E(HARM)=0.000 E(CDIH)=11.849 E(NCS )=0.000 E(NOE )=57.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3097.906 E(kin)=5142.932 temperature=428.661 | | Etotal =-8240.838 grad(E)=32.398 E(BOND)=1679.463 E(ANGL)=1459.707 | | E(DIHE)=2044.861 E(IMPR)=244.954 E(VDW )=354.953 E(ELEC)=-14093.042 | | E(HARM)=0.000 E(CDIH)=8.894 E(NCS )=0.000 E(NOE )=59.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.031 E(kin)=43.683 temperature=3.641 | | Etotal =120.945 grad(E)=0.294 E(BOND)=36.482 E(ANGL)=27.395 | | E(DIHE)=20.105 E(IMPR)=12.350 E(VDW )=31.881 E(ELEC)=108.548 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=6.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3356.655 E(kin)=5064.417 temperature=422.117 | | Etotal =-8421.071 grad(E)=32.287 E(BOND)=1632.141 E(ANGL)=1457.473 | | E(DIHE)=2049.850 E(IMPR)=227.113 E(VDW )=213.549 E(ELEC)=-14080.976 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=75.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3324.450 E(kin)=5109.941 temperature=425.911 | | Etotal =-8434.390 grad(E)=32.056 E(BOND)=1649.341 E(ANGL)=1437.580 | | E(DIHE)=2031.960 E(IMPR)=230.006 E(VDW )=299.057 E(ELEC)=-14152.770 | | E(HARM)=0.000 E(CDIH)=8.770 E(NCS )=0.000 E(NOE )=61.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.401 E(kin)=28.149 temperature=2.346 | | Etotal =30.502 grad(E)=0.211 E(BOND)=33.304 E(ANGL)=24.544 | | E(DIHE)=8.388 E(IMPR)=9.689 E(VDW )=58.163 E(ELEC)=44.926 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=7.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3211.178 E(kin)=5126.436 temperature=427.286 | | Etotal =-8337.614 grad(E)=32.227 E(BOND)=1664.402 E(ANGL)=1448.643 | | E(DIHE)=2038.411 E(IMPR)=237.480 E(VDW )=327.005 E(ELEC)=-14122.906 | | E(HARM)=0.000 E(CDIH)=8.832 E(NCS )=0.000 E(NOE )=60.518 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.426 E(kin)=40.279 temperature=3.357 | | Etotal =130.937 grad(E)=0.307 E(BOND)=38.038 E(ANGL)=28.264 | | E(DIHE)=16.700 E(IMPR)=13.381 E(VDW )=54.596 E(ELEC)=88.274 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=6.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3290.825 E(kin)=5106.484 temperature=425.623 | | Etotal =-8397.309 grad(E)=31.899 E(BOND)=1654.777 E(ANGL)=1414.943 | | E(DIHE)=2074.300 E(IMPR)=245.619 E(VDW )=318.173 E(ELEC)=-14170.976 | | E(HARM)=0.000 E(CDIH)=12.461 E(NCS )=0.000 E(NOE )=53.393 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3303.416 E(kin)=5091.037 temperature=424.336 | | Etotal =-8394.453 grad(E)=32.103 E(BOND)=1647.850 E(ANGL)=1425.179 | | E(DIHE)=2059.056 E(IMPR)=236.226 E(VDW )=249.272 E(ELEC)=-14078.981 | | E(HARM)=0.000 E(CDIH)=11.712 E(NCS )=0.000 E(NOE )=55.234 | | 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)=28.033 E(kin)=32.531 temperature=2.711 | | Etotal =36.883 grad(E)=0.247 E(BOND)=33.082 E(ANGL)=31.244 | | E(DIHE)=7.323 E(IMPR)=7.415 E(VDW )=29.586 E(ELEC)=33.714 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=8.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3241.924 E(kin)=5114.636 temperature=426.303 | | Etotal =-8356.560 grad(E)=32.186 E(BOND)=1658.885 E(ANGL)=1440.822 | | E(DIHE)=2045.292 E(IMPR)=237.062 E(VDW )=301.094 E(ELEC)=-14108.264 | | E(HARM)=0.000 E(CDIH)=9.792 E(NCS )=0.000 E(NOE )=58.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.204 E(kin)=41.386 temperature=3.450 | | Etotal =112.255 grad(E)=0.294 E(BOND)=37.287 E(ANGL)=31.310 | | E(DIHE)=17.278 E(IMPR)=11.750 E(VDW )=60.181 E(ELEC)=77.476 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=8.008 | | 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 484527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3232.369 E(kin)=5150.116 temperature=429.260 | | Etotal =-8382.484 grad(E)=31.757 E(BOND)=1641.555 E(ANGL)=1476.863 | | E(DIHE)=2060.121 E(IMPR)=266.551 E(VDW )=371.700 E(ELEC)=-14267.026 | | E(HARM)=0.000 E(CDIH)=9.918 E(NCS )=0.000 E(NOE )=57.833 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3221.018 E(kin)=5092.425 temperature=424.451 | | Etotal =-8313.442 grad(E)=32.233 E(BOND)=1666.294 E(ANGL)=1472.229 | | E(DIHE)=2058.297 E(IMPR)=243.583 E(VDW )=384.499 E(ELEC)=-14200.741 | | E(HARM)=0.000 E(CDIH)=9.596 E(NCS )=0.000 E(NOE )=52.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.021 E(kin)=37.873 temperature=3.157 | | Etotal =36.681 grad(E)=0.255 E(BOND)=31.172 E(ANGL)=21.573 | | E(DIHE)=6.606 E(IMPR)=8.901 E(VDW )=27.953 E(ELEC)=50.879 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=4.137 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3236.697 E(kin)=5109.084 temperature=425.840 | | Etotal =-8345.781 grad(E)=32.198 E(BOND)=1660.737 E(ANGL)=1448.674 | | E(DIHE)=2048.544 E(IMPR)=238.692 E(VDW )=321.945 E(ELEC)=-14131.384 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=57.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.642 E(kin)=41.662 temperature=3.472 | | Etotal =100.677 grad(E)=0.286 E(BOND)=35.999 E(ANGL)=32.195 | | E(DIHE)=16.325 E(IMPR)=11.459 E(VDW )=64.930 E(ELEC)=82.174 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=7.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : -0.00546 0.02397 0.03638 ang. mom. [amu A/ps] : 10763.96261 -82168.34050 -7558.31313 kin. ener. [Kcal/mol] : 0.46367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-3428.288 E(kin)=4830.460 temperature=402.617 | | Etotal =-8258.748 grad(E)=31.577 E(BOND)=1615.926 E(ANGL)=1519.609 | | E(DIHE)=2060.121 E(IMPR)=373.171 E(VDW )=371.700 E(ELEC)=-14267.026 | | E(HARM)=0.000 E(CDIH)=9.918 E(NCS )=0.000 E(NOE )=57.833 | | 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 485525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3793.228 E(kin)=4905.369 temperature=408.860 | | Etotal =-8698.597 grad(E)=31.038 E(BOND)=1569.562 E(ANGL)=1368.941 | | E(DIHE)=2057.464 E(IMPR)=237.454 E(VDW )=368.163 E(ELEC)=-14376.603 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=66.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3605.647 E(kin)=4845.998 temperature=403.912 | | Etotal =-8451.645 grad(E)=31.503 E(BOND)=1634.792 E(ANGL)=1444.909 | | E(DIHE)=2069.632 E(IMPR)=280.607 E(VDW )=390.420 E(ELEC)=-14337.814 | | E(HARM)=0.000 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=57.002 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.583 E(kin)=40.714 temperature=3.393 | | Etotal =120.741 grad(E)=0.266 E(BOND)=53.713 E(ANGL)=48.253 | | E(DIHE)=8.280 E(IMPR)=38.273 E(VDW )=26.479 E(ELEC)=80.677 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=4.335 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3893.202 E(kin)=4795.031 temperature=399.664 | | Etotal =-8688.233 grad(E)=31.086 E(BOND)=1524.543 E(ANGL)=1420.745 | | E(DIHE)=2047.530 E(IMPR)=221.998 E(VDW )=338.500 E(ELEC)=-14316.125 | | E(HARM)=0.000 E(CDIH)=8.031 E(NCS )=0.000 E(NOE )=66.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3864.495 E(kin)=4809.161 temperature=400.841 | | Etotal =-8673.656 grad(E)=31.105 E(BOND)=1601.503 E(ANGL)=1398.850 | | E(DIHE)=2066.683 E(IMPR)=235.666 E(VDW )=372.418 E(ELEC)=-14419.893 | | E(HARM)=0.000 E(CDIH)=9.789 E(NCS )=0.000 E(NOE )=61.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.218 E(kin)=34.452 temperature=2.872 | | Etotal =34.632 grad(E)=0.245 E(BOND)=47.397 E(ANGL)=25.279 | | E(DIHE)=9.858 E(IMPR)=9.917 E(VDW )=20.602 E(ELEC)=45.872 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3735.071 E(kin)=4827.580 temperature=402.377 | | Etotal =-8562.651 grad(E)=31.304 E(BOND)=1618.148 E(ANGL)=1421.879 | | E(DIHE)=2068.158 E(IMPR)=258.136 E(VDW )=381.419 E(ELEC)=-14378.854 | | E(HARM)=0.000 E(CDIH)=9.298 E(NCS )=0.000 E(NOE )=59.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.319 E(kin)=41.971 temperature=3.498 | | Etotal =142.166 grad(E)=0.324 E(BOND)=53.318 E(ANGL)=44.878 | | E(DIHE)=9.222 E(IMPR)=35.868 E(VDW )=25.373 E(ELEC)=77.400 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4016.982 E(kin)=4770.006 temperature=397.578 | | Etotal =-8786.988 grad(E)=31.519 E(BOND)=1596.333 E(ANGL)=1347.596 | | E(DIHE)=2048.230 E(IMPR)=244.991 E(VDW )=370.227 E(ELEC)=-14457.208 | | E(HARM)=0.000 E(CDIH)=11.853 E(NCS )=0.000 E(NOE )=50.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3941.342 E(kin)=4815.195 temperature=401.344 | | Etotal =-8756.536 grad(E)=30.955 E(BOND)=1602.852 E(ANGL)=1375.737 | | E(DIHE)=2053.208 E(IMPR)=240.987 E(VDW )=359.771 E(ELEC)=-14457.043 | | E(HARM)=0.000 E(CDIH)=9.541 E(NCS )=0.000 E(NOE )=58.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.285 E(kin)=41.075 temperature=3.424 | | Etotal =60.993 grad(E)=0.313 E(BOND)=48.370 E(ANGL)=30.126 | | E(DIHE)=8.285 E(IMPR)=12.713 E(VDW )=23.125 E(ELEC)=60.887 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=8.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3803.828 E(kin)=4823.451 temperature=402.032 | | Etotal =-8627.279 grad(E)=31.188 E(BOND)=1613.049 E(ANGL)=1406.499 | | E(DIHE)=2063.174 E(IMPR)=252.420 E(VDW )=374.203 E(ELEC)=-14404.917 | | E(HARM)=0.000 E(CDIH)=9.379 E(NCS )=0.000 E(NOE )=58.913 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.745 E(kin)=42.081 temperature=3.507 | | Etotal =151.881 grad(E)=0.360 E(BOND)=52.221 E(ANGL)=46.026 | | E(DIHE)=11.369 E(IMPR)=31.255 E(VDW )=26.676 E(ELEC)=81.167 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=6.347 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3951.359 E(kin)=4831.644 temperature=402.715 | | Etotal =-8783.003 grad(E)=31.110 E(BOND)=1594.746 E(ANGL)=1389.060 | | E(DIHE)=2038.443 E(IMPR)=242.386 E(VDW )=390.759 E(ELEC)=-14504.271 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=57.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4005.921 E(kin)=4791.399 temperature=399.361 | | Etotal =-8797.320 grad(E)=30.885 E(BOND)=1592.468 E(ANGL)=1379.829 | | E(DIHE)=2040.024 E(IMPR)=235.197 E(VDW )=389.374 E(ELEC)=-14499.824 | | E(HARM)=0.000 E(CDIH)=9.398 E(NCS )=0.000 E(NOE )=56.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.730 E(kin)=38.953 temperature=3.247 | | Etotal =52.732 grad(E)=0.266 E(BOND)=53.512 E(ANGL)=35.747 | | E(DIHE)=5.816 E(IMPR)=9.202 E(VDW )=20.810 E(ELEC)=37.545 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=6.955 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3854.351 E(kin)=4815.438 temperature=401.365 | | Etotal =-8669.789 grad(E)=31.112 E(BOND)=1607.904 E(ANGL)=1399.831 | | E(DIHE)=2057.387 E(IMPR)=248.114 E(VDW )=377.996 E(ELEC)=-14428.644 | | E(HARM)=0.000 E(CDIH)=9.384 E(NCS )=0.000 E(NOE )=58.239 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.724 E(kin)=43.590 temperature=3.633 | | Etotal =153.027 grad(E)=0.364 E(BOND)=53.297 E(ANGL)=45.184 | | E(DIHE)=14.348 E(IMPR)=28.451 E(VDW )=26.175 E(ELEC)=83.560 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=6.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.06443 0.03564 -0.04284 ang. mom. [amu A/ps] : 63413.64756-138597.09928 101189.67964 kin. ener. [Kcal/mol] : 1.74499 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-4219.026 E(kin)=4454.773 temperature=371.303 | | Etotal =-8673.800 grad(E)=30.944 E(BOND)=1567.218 E(ANGL)=1428.837 | | E(DIHE)=2038.443 E(IMPR)=339.341 E(VDW )=390.759 E(ELEC)=-14504.271 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=57.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4507.702 E(kin)=4531.929 temperature=377.734 | | Etotal =-9039.631 grad(E)=30.430 E(BOND)=1493.177 E(ANGL)=1379.030 | | E(DIHE)=2048.894 E(IMPR)=266.535 E(VDW )=370.870 E(ELEC)=-14671.431 | | E(HARM)=0.000 E(CDIH)=14.892 E(NCS )=0.000 E(NOE )=58.403 | | 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)=-4380.879 E(kin)=4536.034 temperature=378.076 | | Etotal =-8916.913 grad(E)=30.522 E(BOND)=1566.132 E(ANGL)=1373.913 | | E(DIHE)=2047.461 E(IMPR)=257.169 E(VDW )=393.761 E(ELEC)=-14626.156 | | E(HARM)=0.000 E(CDIH)=9.800 E(NCS )=0.000 E(NOE )=61.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.630 E(kin)=36.310 temperature=3.026 | | Etotal =102.499 grad(E)=0.227 E(BOND)=49.056 E(ANGL)=32.351 | | E(DIHE)=4.463 E(IMPR)=26.863 E(VDW )=22.097 E(ELEC)=45.562 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=5.208 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 490154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4674.369 E(kin)=4498.355 temperature=374.936 | | Etotal =-9172.724 grad(E)=30.274 E(BOND)=1479.064 E(ANGL)=1352.251 | | E(DIHE)=2054.940 E(IMPR)=242.805 E(VDW )=495.698 E(ELEC)=-14874.698 | | E(HARM)=0.000 E(CDIH)=13.588 E(NCS )=0.000 E(NOE )=63.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4625.833 E(kin)=4519.272 temperature=376.679 | | Etotal =-9145.105 grad(E)=30.087 E(BOND)=1530.410 E(ANGL)=1319.538 | | E(DIHE)=2047.378 E(IMPR)=261.384 E(VDW )=403.174 E(ELEC)=-14777.999 | | E(HARM)=0.000 E(CDIH)=10.443 E(NCS )=0.000 E(NOE )=60.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.632 E(kin)=33.552 temperature=2.797 | | Etotal =37.006 grad(E)=0.191 E(BOND)=42.891 E(ANGL)=20.569 | | E(DIHE)=4.548 E(IMPR)=11.086 E(VDW )=38.606 E(ELEC)=57.556 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4503.356 E(kin)=4527.653 temperature=377.378 | | Etotal =-9031.009 grad(E)=30.304 E(BOND)=1548.271 E(ANGL)=1346.725 | | E(DIHE)=2047.419 E(IMPR)=259.277 E(VDW )=398.468 E(ELEC)=-14702.077 | | E(HARM)=0.000 E(CDIH)=10.121 E(NCS )=0.000 E(NOE )=60.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.445 E(kin)=35.949 temperature=2.996 | | Etotal =137.680 grad(E)=0.302 E(BOND)=49.417 E(ANGL)=38.393 | | E(DIHE)=4.506 E(IMPR)=20.657 E(VDW )=31.804 E(ELEC)=91.970 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=4.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4740.037 E(kin)=4528.099 temperature=377.415 | | Etotal =-9268.135 grad(E)=29.646 E(BOND)=1479.057 E(ANGL)=1331.850 | | E(DIHE)=2050.193 E(IMPR)=231.384 E(VDW )=487.213 E(ELEC)=-14922.399 | | E(HARM)=0.000 E(CDIH)=10.560 E(NCS )=0.000 E(NOE )=64.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4711.864 E(kin)=4507.651 temperature=375.711 | | Etotal =-9219.516 grad(E)=29.955 E(BOND)=1528.823 E(ANGL)=1299.996 | | E(DIHE)=2066.931 E(IMPR)=238.927 E(VDW )=495.967 E(ELEC)=-14916.263 | | E(HARM)=0.000 E(CDIH)=8.057 E(NCS )=0.000 E(NOE )=58.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.369 E(kin)=40.559 temperature=3.381 | | Etotal =52.925 grad(E)=0.322 E(BOND)=44.993 E(ANGL)=36.336 | | E(DIHE)=12.299 E(IMPR)=10.985 E(VDW )=33.115 E(ELEC)=35.769 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=7.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4572.859 E(kin)=4520.986 temperature=376.822 | | Etotal =-9093.845 grad(E)=30.188 E(BOND)=1541.788 E(ANGL)=1331.149 | | E(DIHE)=2053.923 E(IMPR)=252.494 E(VDW )=430.967 E(ELEC)=-14773.473 | | E(HARM)=0.000 E(CDIH)=9.433 E(NCS )=0.000 E(NOE )=59.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.282 E(kin)=38.714 temperature=3.227 | | Etotal =146.518 grad(E)=0.350 E(BOND)=48.856 E(ANGL)=43.681 | | E(DIHE)=12.188 E(IMPR)=20.414 E(VDW )=56.146 E(ELEC)=127.515 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=5.999 | | 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 495588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4707.769 E(kin)=4512.601 temperature=376.123 | | Etotal =-9220.369 grad(E)=29.696 E(BOND)=1555.085 E(ANGL)=1267.951 | | E(DIHE)=2065.915 E(IMPR)=271.723 E(VDW )=489.986 E(ELEC)=-14929.233 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=50.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4730.630 E(kin)=4494.607 temperature=374.623 | | Etotal =-9225.236 grad(E)=29.900 E(BOND)=1527.628 E(ANGL)=1307.113 | | E(DIHE)=2067.500 E(IMPR)=258.132 E(VDW )=523.222 E(ELEC)=-14978.318 | | E(HARM)=0.000 E(CDIH)=8.885 E(NCS )=0.000 E(NOE )=60.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.849 E(kin)=39.162 temperature=3.264 | | Etotal =40.587 grad(E)=0.364 E(BOND)=41.666 E(ANGL)=34.090 | | E(DIHE)=9.443 E(IMPR)=11.490 E(VDW )=16.856 E(ELEC)=41.959 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=9.986 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4612.302 E(kin)=4514.391 temperature=376.272 | | Etotal =-9126.692 grad(E)=30.116 E(BOND)=1538.248 E(ANGL)=1325.140 | | E(DIHE)=2057.317 E(IMPR)=253.903 E(VDW )=454.031 E(ELEC)=-14824.684 | | E(HARM)=0.000 E(CDIH)=9.296 E(NCS )=0.000 E(NOE )=60.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.767 E(kin)=40.472 temperature=3.373 | | Etotal =140.532 grad(E)=0.375 E(BOND)=47.558 E(ANGL)=42.777 | | E(DIHE)=12.972 E(IMPR)=18.749 E(VDW )=63.491 E(ELEC)=143.188 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=7.212 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : -0.01477 -0.02399 -0.01783 ang. mom. [amu A/ps] : -41121.07845 -88194.04928 -82491.82157 kin. ener. [Kcal/mol] : 0.26736 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-4935.932 E(kin)=4164.562 temperature=347.114 | | Etotal =-9100.494 grad(E)=29.597 E(BOND)=1528.886 E(ANGL)=1305.335 | | E(DIHE)=2065.915 E(IMPR)=380.412 E(VDW )=489.986 E(ELEC)=-14929.233 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=50.447 | | 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 496930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5314.490 E(kin)=4229.179 temperature=352.500 | | Etotal =-9543.669 grad(E)=28.596 E(BOND)=1476.598 E(ANGL)=1231.802 | | E(DIHE)=2072.300 E(IMPR)=230.939 E(VDW )=472.033 E(ELEC)=-15087.566 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=56.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5168.009 E(kin)=4246.671 temperature=353.958 | | Etotal =-9414.680 grad(E)=29.185 E(BOND)=1475.114 E(ANGL)=1235.269 | | E(DIHE)=2078.348 E(IMPR)=266.874 E(VDW )=461.727 E(ELEC)=-14999.304 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=59.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.924 E(kin)=46.969 temperature=3.915 | | Etotal =112.269 grad(E)=0.504 E(BOND)=33.306 E(ANGL)=38.506 | | E(DIHE)=10.057 E(IMPR)=31.233 E(VDW )=19.523 E(ELEC)=44.030 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=9.239 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5346.210 E(kin)=4226.822 temperature=352.304 | | Etotal =-9573.032 grad(E)=28.470 E(BOND)=1437.607 E(ANGL)=1226.349 | | E(DIHE)=2042.926 E(IMPR)=241.614 E(VDW )=543.249 E(ELEC)=-15151.680 | | E(HARM)=0.000 E(CDIH)=12.096 E(NCS )=0.000 E(NOE )=74.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5369.987 E(kin)=4202.555 temperature=350.281 | | Etotal =-9572.542 grad(E)=28.815 E(BOND)=1456.415 E(ANGL)=1217.230 | | E(DIHE)=2057.306 E(IMPR)=252.597 E(VDW )=492.749 E(ELEC)=-15115.609 | | E(HARM)=0.000 E(CDIH)=7.903 E(NCS )=0.000 E(NOE )=58.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.857 E(kin)=46.403 temperature=3.868 | | Etotal =49.362 grad(E)=0.402 E(BOND)=28.891 E(ANGL)=25.804 | | E(DIHE)=11.923 E(IMPR)=11.211 E(VDW )=43.236 E(ELEC)=32.944 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=9.450 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5268.998 E(kin)=4224.613 temperature=352.120 | | Etotal =-9493.611 grad(E)=29.000 E(BOND)=1465.764 E(ANGL)=1226.250 | | E(DIHE)=2067.827 E(IMPR)=259.736 E(VDW )=477.238 E(ELEC)=-15057.456 | | E(HARM)=0.000 E(CDIH)=7.857 E(NCS )=0.000 E(NOE )=59.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.714 E(kin)=51.636 temperature=4.304 | | Etotal =117.263 grad(E)=0.492 E(BOND)=32.548 E(ANGL)=33.995 | | E(DIHE)=15.243 E(IMPR)=24.526 E(VDW )=36.957 E(ELEC)=69.955 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=9.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5365.421 E(kin)=4255.657 temperature=354.707 | | Etotal =-9621.078 grad(E)=28.400 E(BOND)=1438.050 E(ANGL)=1194.112 | | E(DIHE)=2041.505 E(IMPR)=250.087 E(VDW )=519.496 E(ELEC)=-15134.582 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=63.137 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5354.651 E(kin)=4203.252 temperature=350.339 | | Etotal =-9557.904 grad(E)=28.837 E(BOND)=1459.262 E(ANGL)=1213.112 | | E(DIHE)=2055.717 E(IMPR)=243.145 E(VDW )=514.535 E(ELEC)=-15105.209 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=54.368 | | 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)=11.813 E(kin)=34.065 temperature=2.839 | | Etotal =35.603 grad(E)=0.369 E(BOND)=32.076 E(ANGL)=26.678 | | E(DIHE)=8.742 E(IMPR)=15.061 E(VDW )=12.745 E(ELEC)=28.743 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=7.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5297.549 E(kin)=4217.493 temperature=351.526 | | Etotal =-9515.042 grad(E)=28.946 E(BOND)=1463.597 E(ANGL)=1221.871 | | E(DIHE)=2063.790 E(IMPR)=254.205 E(VDW )=489.670 E(ELEC)=-15073.374 | | E(HARM)=0.000 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=57.572 | | 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 150 steps ----------------------- | E(kin)+E(total)=118.134 E(kin)=47.599 temperature=3.967 | | Etotal =102.509 grad(E)=0.461 E(BOND)=32.536 E(ANGL)=32.342 | | E(DIHE)=14.593 E(IMPR)=23.191 E(VDW )=35.691 E(ELEC)=63.597 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=9.136 | | 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 495332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5402.866 E(kin)=4278.415 temperature=356.604 | | Etotal =-9681.282 grad(E)=28.380 E(BOND)=1435.062 E(ANGL)=1211.499 | | E(DIHE)=2048.776 E(IMPR)=249.018 E(VDW )=521.161 E(ELEC)=-15208.037 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=55.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5401.000 E(kin)=4204.157 temperature=350.415 | | Etotal =-9605.157 grad(E)=28.749 E(BOND)=1451.536 E(ANGL)=1207.984 | | E(DIHE)=2054.263 E(IMPR)=249.888 E(VDW )=516.984 E(ELEC)=-15156.637 | | E(HARM)=0.000 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=63.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.581 E(kin)=34.916 temperature=2.910 | | Etotal =35.360 grad(E)=0.301 E(BOND)=25.488 E(ANGL)=29.928 | | E(DIHE)=6.412 E(IMPR)=8.742 E(VDW )=20.218 E(ELEC)=23.458 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5323.412 E(kin)=4214.159 temperature=351.248 | | Etotal =-9537.571 grad(E)=28.897 E(BOND)=1460.581 E(ANGL)=1218.399 | | E(DIHE)=2061.409 E(IMPR)=253.126 E(VDW )=496.499 E(ELEC)=-15094.190 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=58.998 | | 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 200 steps ----------------------- | E(kin)+E(total)=111.992 E(kin)=45.138 temperature=3.762 | | Etotal =98.571 grad(E)=0.435 E(BOND)=31.363 E(ANGL)=32.320 | | E(DIHE)=13.675 E(IMPR)=20.639 E(VDW )=34.604 E(ELEC)=66.865 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=8.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.00465 -0.03027 0.04721 ang. mom. [amu A/ps] : 31763.04392-212709.05827-136011.60795 kin. ener. [Kcal/mol] : 0.76164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-5635.705 E(kin)=3931.317 temperature=327.674 | | Etotal =-9567.022 grad(E)=28.403 E(BOND)=1411.879 E(ANGL)=1249.334 | | E(DIHE)=2048.776 E(IMPR)=348.625 E(VDW )=521.161 E(ELEC)=-15208.037 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=55.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5984.606 E(kin)=3920.902 temperature=326.805 | | Etotal =-9905.508 grad(E)=27.845 E(BOND)=1356.148 E(ANGL)=1181.580 | | E(DIHE)=2049.715 E(IMPR)=249.741 E(VDW )=604.349 E(ELEC)=-15411.920 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=55.601 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5848.528 E(kin)=3942.007 temperature=328.565 | | Etotal =-9790.535 grad(E)=28.219 E(BOND)=1395.057 E(ANGL)=1200.278 | | E(DIHE)=2058.147 E(IMPR)=261.826 E(VDW )=501.205 E(ELEC)=-15276.245 | | E(HARM)=0.000 E(CDIH)=7.559 E(NCS )=0.000 E(NOE )=61.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.162 E(kin)=32.841 temperature=2.737 | | Etotal =99.011 grad(E)=0.248 E(BOND)=26.498 E(ANGL)=41.380 | | E(DIHE)=5.269 E(IMPR)=23.661 E(VDW )=45.898 E(ELEC)=77.432 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=7.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6105.010 E(kin)=3925.285 temperature=327.171 | | Etotal =-10030.296 grad(E)=27.469 E(BOND)=1377.988 E(ANGL)=1144.965 | | E(DIHE)=2047.918 E(IMPR)=231.539 E(VDW )=659.823 E(ELEC)=-15564.946 | | E(HARM)=0.000 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=61.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6013.341 E(kin)=3914.108 temperature=326.239 | | Etotal =-9927.450 grad(E)=27.915 E(BOND)=1378.410 E(ANGL)=1164.899 | | E(DIHE)=2060.347 E(IMPR)=240.965 E(VDW )=595.005 E(ELEC)=-15433.218 | | E(HARM)=0.000 E(CDIH)=7.453 E(NCS )=0.000 E(NOE )=58.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.013 E(kin)=41.580 temperature=3.466 | | Etotal =78.256 grad(E)=0.275 E(BOND)=31.863 E(ANGL)=20.909 | | E(DIHE)=7.993 E(IMPR)=12.092 E(VDW )=27.680 E(ELEC)=70.663 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=6.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5930.935 E(kin)=3928.058 temperature=327.402 | | Etotal =-9858.992 grad(E)=28.067 E(BOND)=1386.734 E(ANGL)=1182.589 | | E(DIHE)=2059.247 E(IMPR)=251.395 E(VDW )=548.105 E(ELEC)=-15354.731 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=60.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.490 E(kin)=39.979 temperature=3.332 | | Etotal =112.472 grad(E)=0.303 E(BOND)=30.463 E(ANGL)=37.251 | | E(DIHE)=6.858 E(IMPR)=21.490 E(VDW )=60.299 E(ELEC)=107.957 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6174.678 E(kin)=3937.021 temperature=328.149 | | Etotal =-10111.699 grad(E)=27.628 E(BOND)=1339.639 E(ANGL)=1113.193 | | E(DIHE)=2035.083 E(IMPR)=237.505 E(VDW )=657.724 E(ELEC)=-15568.963 | | E(HARM)=0.000 E(CDIH)=8.331 E(NCS )=0.000 E(NOE )=65.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6132.670 E(kin)=3908.457 temperature=325.768 | | Etotal =-10041.127 grad(E)=27.685 E(BOND)=1367.539 E(ANGL)=1149.975 | | E(DIHE)=2046.598 E(IMPR)=233.440 E(VDW )=634.084 E(ELEC)=-15546.769 | | E(HARM)=0.000 E(CDIH)=8.761 E(NCS )=0.000 E(NOE )=65.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.580 E(kin)=25.068 temperature=2.089 | | Etotal =34.546 grad(E)=0.229 E(BOND)=23.541 E(ANGL)=28.668 | | E(DIHE)=8.747 E(IMPR)=6.910 E(VDW )=17.369 E(ELEC)=34.198 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=5.113 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5998.180 E(kin)=3921.524 temperature=326.857 | | Etotal =-9919.704 grad(E)=27.940 E(BOND)=1380.335 E(ANGL)=1171.717 | | E(DIHE)=2055.031 E(IMPR)=245.410 E(VDW )=576.765 E(ELEC)=-15418.744 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=61.857 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.519 E(kin)=36.883 temperature=3.074 | | Etotal =127.291 grad(E)=0.333 E(BOND)=29.753 E(ANGL)=37.887 | | E(DIHE)=9.613 E(IMPR)=19.886 E(VDW )=64.555 E(ELEC)=127.886 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=6.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6237.612 E(kin)=3913.235 temperature=326.166 | | Etotal =-10150.847 grad(E)=27.656 E(BOND)=1367.265 E(ANGL)=1103.699 | | E(DIHE)=2075.611 E(IMPR)=235.743 E(VDW )=641.274 E(ELEC)=-15633.998 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=52.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6200.378 E(kin)=3906.620 temperature=325.615 | | Etotal =-10106.998 grad(E)=27.607 E(BOND)=1366.835 E(ANGL)=1138.066 | | E(DIHE)=2051.934 E(IMPR)=235.291 E(VDW )=667.404 E(ELEC)=-15635.647 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=61.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.113 E(kin)=20.952 temperature=1.746 | | Etotal =31.786 grad(E)=0.137 E(BOND)=24.774 E(ANGL)=22.222 | | E(DIHE)=11.780 E(IMPR)=11.033 E(VDW )=11.058 E(ELEC)=40.910 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=4.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6048.729 E(kin)=3917.798 temperature=326.547 | | Etotal =-9966.527 grad(E)=27.856 E(BOND)=1376.960 E(ANGL)=1163.305 | | E(DIHE)=2054.257 E(IMPR)=242.880 E(VDW )=599.425 E(ELEC)=-15472.969 | | E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=61.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.925 E(kin)=34.230 temperature=2.853 | | Etotal =137.776 grad(E)=0.330 E(BOND)=29.182 E(ANGL)=37.581 | | E(DIHE)=10.286 E(IMPR)=18.607 E(VDW )=68.531 E(ELEC)=146.649 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=6.431 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.03929 0.03947 0.01529 ang. mom. [amu A/ps] :-118593.99931 -82236.37797 -27820.11421 kin. ener. [Kcal/mol] : 0.80216 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-6438.014 E(kin)=3609.074 temperature=300.815 | | Etotal =-10047.088 grad(E)=27.715 E(BOND)=1343.911 E(ANGL)=1139.127 | | E(DIHE)=2075.611 E(IMPR)=327.428 E(VDW )=641.274 E(ELEC)=-15633.998 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=52.148 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 503924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6735.999 E(kin)=3648.089 temperature=304.067 | | Etotal =-10384.088 grad(E)=26.910 E(BOND)=1267.480 E(ANGL)=1055.751 | | E(DIHE)=2044.322 E(IMPR)=213.949 E(VDW )=625.317 E(ELEC)=-15657.115 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=56.024 | | 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)=-6619.388 E(kin)=3636.972 temperature=303.140 | | Etotal =-10256.361 grad(E)=27.265 E(BOND)=1327.924 E(ANGL)=1097.301 | | E(DIHE)=2049.144 E(IMPR)=249.374 E(VDW )=603.460 E(ELEC)=-15651.433 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=60.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.739 E(kin)=24.098 temperature=2.009 | | Etotal =73.720 grad(E)=0.248 E(BOND)=26.593 E(ANGL)=23.267 | | E(DIHE)=12.910 E(IMPR)=19.861 E(VDW )=22.192 E(ELEC)=31.530 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=4.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6817.050 E(kin)=3681.004 temperature=306.810 | | Etotal =-10498.054 grad(E)=26.584 E(BOND)=1286.698 E(ANGL)=1059.362 | | E(DIHE)=2036.164 E(IMPR)=219.608 E(VDW )=603.175 E(ELEC)=-15761.693 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=53.185 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6742.371 E(kin)=3609.468 temperature=300.848 | | Etotal =-10351.839 grad(E)=27.081 E(BOND)=1322.716 E(ANGL)=1071.896 | | E(DIHE)=2050.599 E(IMPR)=226.697 E(VDW )=627.910 E(ELEC)=-15717.659 | | E(HARM)=0.000 E(CDIH)=8.312 E(NCS )=0.000 E(NOE )=57.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.726 E(kin)=31.779 temperature=2.649 | | Etotal =48.903 grad(E)=0.247 E(BOND)=25.772 E(ANGL)=19.772 | | E(DIHE)=9.876 E(IMPR)=17.278 E(VDW )=16.235 E(ELEC)=30.832 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=8.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6680.880 E(kin)=3623.220 temperature=301.994 | | Etotal =-10304.100 grad(E)=27.173 E(BOND)=1325.320 E(ANGL)=1084.599 | | E(DIHE)=2049.871 E(IMPR)=238.035 E(VDW )=615.685 E(ELEC)=-15684.546 | | E(HARM)=0.000 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=58.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=88.248 E(kin)=31.376 temperature=2.615 | | Etotal =78.690 grad(E)=0.264 E(BOND)=26.315 E(ANGL)=25.050 | | E(DIHE)=11.516 E(IMPR)=21.796 E(VDW )=22.967 E(ELEC)=45.484 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=6.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6783.328 E(kin)=3605.992 temperature=300.558 | | Etotal =-10389.319 grad(E)=27.130 E(BOND)=1335.986 E(ANGL)=1085.029 | | E(DIHE)=2044.109 E(IMPR)=227.595 E(VDW )=608.638 E(ELEC)=-15759.392 | | E(HARM)=0.000 E(CDIH)=7.720 E(NCS )=0.000 E(NOE )=60.997 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6834.767 E(kin)=3594.232 temperature=299.578 | | Etotal =-10428.999 grad(E)=26.946 E(BOND)=1307.126 E(ANGL)=1067.903 | | E(DIHE)=2046.716 E(IMPR)=218.420 E(VDW )=602.049 E(ELEC)=-15732.448 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=55.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.684 E(kin)=29.245 temperature=2.438 | | Etotal =42.879 grad(E)=0.231 E(BOND)=30.776 E(ANGL)=26.940 | | E(DIHE)=6.816 E(IMPR)=10.444 E(VDW )=16.340 E(ELEC)=29.488 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=4.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6732.175 E(kin)=3613.558 temperature=301.188 | | Etotal =-10345.733 grad(E)=27.097 E(BOND)=1319.255 E(ANGL)=1079.034 | | E(DIHE)=2048.820 E(IMPR)=231.497 E(VDW )=611.139 E(ELEC)=-15700.513 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=57.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.673 E(kin)=33.587 temperature=2.799 | | Etotal =90.596 grad(E)=0.276 E(BOND)=29.171 E(ANGL)=26.874 | | E(DIHE)=10.301 E(IMPR)=20.942 E(VDW )=21.954 E(ELEC)=46.680 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=6.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6909.189 E(kin)=3600.432 temperature=300.094 | | Etotal =-10509.621 grad(E)=27.110 E(BOND)=1319.236 E(ANGL)=1061.428 | | E(DIHE)=2048.438 E(IMPR)=207.955 E(VDW )=675.054 E(ELEC)=-15898.699 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=70.581 | | 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)=-6858.054 E(kin)=3614.951 temperature=301.304 | | Etotal =-10473.004 grad(E)=26.893 E(BOND)=1310.088 E(ANGL)=1074.296 | | E(DIHE)=2046.966 E(IMPR)=222.031 E(VDW )=675.021 E(ELEC)=-15870.036 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=61.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.338 E(kin)=17.819 temperature=1.485 | | Etotal =32.664 grad(E)=0.153 E(BOND)=28.308 E(ANGL)=22.182 | | E(DIHE)=6.376 E(IMPR)=8.424 E(VDW )=39.138 E(ELEC)=61.462 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=6.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6763.645 E(kin)=3613.906 temperature=301.217 | | Etotal =-10377.551 grad(E)=27.046 E(BOND)=1316.964 E(ANGL)=1077.849 | | E(DIHE)=2048.356 E(IMPR)=229.130 E(VDW )=627.110 E(ELEC)=-15742.894 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=58.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.348 E(kin)=30.427 temperature=2.536 | | Etotal =97.260 grad(E)=0.266 E(BOND)=29.229 E(ANGL)=25.863 | | E(DIHE)=9.507 E(IMPR)=19.065 E(VDW )=38.853 E(ELEC)=89.258 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=6.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.00785 -0.08187 0.03486 ang. mom. [amu A/ps] : -42183.77295 45636.77252 75186.68680 kin. ener. [Kcal/mol] : 1.91929 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-7168.524 E(kin)=3259.756 temperature=271.699 | | Etotal =-10428.280 grad(E)=27.266 E(BOND)=1297.601 E(ANGL)=1097.286 | | E(DIHE)=2048.438 E(IMPR)=275.073 E(VDW )=675.054 E(ELEC)=-15898.699 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=70.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7476.289 E(kin)=3346.756 temperature=278.951 | | Etotal =-10823.045 grad(E)=25.885 E(BOND)=1253.206 E(ANGL)=962.019 | | E(DIHE)=2040.856 E(IMPR)=202.751 E(VDW )=668.371 E(ELEC)=-16014.532 | | E(HARM)=0.000 E(CDIH)=8.665 E(NCS )=0.000 E(NOE )=55.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7334.872 E(kin)=3338.118 temperature=278.231 | | Etotal =-10672.991 grad(E)=26.331 E(BOND)=1247.618 E(ANGL)=1017.461 | | E(DIHE)=2039.598 E(IMPR)=224.574 E(VDW )=635.478 E(ELEC)=-15903.374 | | E(HARM)=0.000 E(CDIH)=8.489 E(NCS )=0.000 E(NOE )=57.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.044 E(kin)=30.629 temperature=2.553 | | Etotal =100.420 grad(E)=0.276 E(BOND)=24.336 E(ANGL)=23.909 | | E(DIHE)=6.678 E(IMPR)=13.499 E(VDW )=38.508 E(ELEC)=44.296 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=6.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 509183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7579.448 E(kin)=3311.782 temperature=276.036 | | Etotal =-10891.230 grad(E)=26.029 E(BOND)=1247.356 E(ANGL)=965.964 | | E(DIHE)=2049.399 E(IMPR)=189.655 E(VDW )=782.328 E(ELEC)=-16181.408 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=48.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7557.334 E(kin)=3311.445 temperature=276.007 | | Etotal =-10868.779 grad(E)=25.900 E(BOND)=1234.929 E(ANGL)=988.007 | | E(DIHE)=2044.162 E(IMPR)=201.187 E(VDW )=754.803 E(ELEC)=-16150.080 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=53.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.661 E(kin)=22.966 temperature=1.914 | | Etotal =21.770 grad(E)=0.193 E(BOND)=24.495 E(ANGL)=15.778 | | E(DIHE)=4.364 E(IMPR)=10.371 E(VDW )=25.692 E(ELEC)=38.820 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7446.103 E(kin)=3324.782 temperature=277.119 | | Etotal =-10770.885 grad(E)=26.116 E(BOND)=1241.274 E(ANGL)=1002.734 | | E(DIHE)=2041.880 E(IMPR)=212.880 E(VDW )=695.141 E(ELEC)=-16026.727 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=55.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.821 E(kin)=30.177 temperature=2.515 | | Etotal =121.911 grad(E)=0.321 E(BOND)=25.227 E(ANGL)=25.043 | | E(DIHE)=6.085 E(IMPR)=16.782 E(VDW )=68.052 E(ELEC)=130.195 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=5.993 | | 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 510278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7547.207 E(kin)=3322.531 temperature=276.931 | | Etotal =-10869.738 grad(E)=25.945 E(BOND)=1222.449 E(ANGL)=1006.427 | | E(DIHE)=2050.114 E(IMPR)=194.246 E(VDW )=691.125 E(ELEC)=-16100.708 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=58.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7580.191 E(kin)=3295.634 temperature=274.690 | | Etotal =-10875.825 grad(E)=25.857 E(BOND)=1235.134 E(ANGL)=991.730 | | E(DIHE)=2057.563 E(IMPR)=192.015 E(VDW )=737.415 E(ELEC)=-16150.629 | | E(HARM)=0.000 E(CDIH)=8.989 E(NCS )=0.000 E(NOE )=51.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.645 E(kin)=21.108 temperature=1.759 | | Etotal =26.359 grad(E)=0.219 E(BOND)=24.925 E(ANGL)=22.963 | | E(DIHE)=9.976 E(IMPR)=7.370 E(VDW )=35.347 E(ELEC)=47.350 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7490.799 E(kin)=3315.066 temperature=276.309 | | Etotal =-10805.865 grad(E)=26.029 E(BOND)=1239.227 E(ANGL)=999.066 | | E(DIHE)=2047.108 E(IMPR)=205.925 E(VDW )=709.232 E(ELEC)=-16068.028 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=54.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.476 E(kin)=30.731 temperature=2.561 | | Etotal =112.192 grad(E)=0.315 E(BOND)=25.293 E(ANGL)=24.916 | | E(DIHE)=10.607 E(IMPR)=17.396 E(VDW )=62.458 E(ELEC)=124.335 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=5.999 | | 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 512008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7626.994 E(kin)=3345.656 temperature=278.859 | | Etotal =-10972.649 grad(E)=25.474 E(BOND)=1248.219 E(ANGL)=953.843 | | E(DIHE)=2038.349 E(IMPR)=208.643 E(VDW )=709.922 E(ELEC)=-16202.053 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=58.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7604.529 E(kin)=3309.715 temperature=275.863 | | Etotal =-10914.245 grad(E)=25.791 E(BOND)=1233.307 E(ANGL)=967.377 | | E(DIHE)=2048.882 E(IMPR)=207.359 E(VDW )=739.656 E(ELEC)=-16170.589 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=52.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.539 E(kin)=21.060 temperature=1.755 | | Etotal =25.310 grad(E)=0.251 E(BOND)=22.973 E(ANGL)=20.073 | | E(DIHE)=11.733 E(IMPR)=10.693 E(VDW )=22.621 E(ELEC)=31.831 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=7.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7519.232 E(kin)=3313.728 temperature=276.198 | | Etotal =-10832.960 grad(E)=25.970 E(BOND)=1237.747 E(ANGL)=991.144 | | E(DIHE)=2047.551 E(IMPR)=206.284 E(VDW )=716.838 E(ELEC)=-16093.668 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=53.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.575 E(kin)=28.715 temperature=2.393 | | Etotal =108.641 grad(E)=0.318 E(BOND)=24.866 E(ANGL)=27.470 | | E(DIHE)=10.927 E(IMPR)=15.998 E(VDW )=56.809 E(ELEC)=117.559 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=6.424 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : -0.03938 0.00674 -0.02899 ang. mom. [amu A/ps] : 27592.31440 -16207.46748 -5370.70172 kin. ener. [Kcal/mol] : 0.58607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-7851.092 E(kin)=3044.185 temperature=253.731 | | Etotal =-10895.277 grad(E)=25.755 E(BOND)=1227.879 E(ANGL)=987.095 | | E(DIHE)=2038.349 E(IMPR)=273.103 E(VDW )=709.922 E(ELEC)=-16202.053 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=58.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8233.946 E(kin)=3006.147 temperature=250.561 | | Etotal =-11240.092 grad(E)=24.959 E(BOND)=1141.435 E(ANGL)=916.242 | | E(DIHE)=2045.097 E(IMPR)=211.541 E(VDW )=738.393 E(ELEC)=-16356.480 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=57.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8093.443 E(kin)=3046.194 temperature=253.899 | | Etotal =-11139.636 grad(E)=25.076 E(BOND)=1175.220 E(ANGL)=923.335 | | E(DIHE)=2052.640 E(IMPR)=204.989 E(VDW )=728.137 E(ELEC)=-16285.298 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=54.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.132 E(kin)=32.204 temperature=2.684 | | Etotal =91.286 grad(E)=0.353 E(BOND)=35.553 E(ANGL)=28.278 | | E(DIHE)=11.783 E(IMPR)=20.091 E(VDW )=17.538 E(ELEC)=60.388 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=10.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8299.858 E(kin)=2983.692 temperature=248.689 | | Etotal =-11283.550 grad(E)=24.738 E(BOND)=1178.895 E(ANGL)=916.519 | | E(DIHE)=2032.408 E(IMPR)=174.742 E(VDW )=827.712 E(ELEC)=-16481.810 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=62.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8269.152 E(kin)=3006.561 temperature=250.596 | | Etotal =-11275.713 grad(E)=24.718 E(BOND)=1165.257 E(ANGL)=904.593 | | E(DIHE)=2049.463 E(IMPR)=192.822 E(VDW )=738.749 E(ELEC)=-16387.411 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=53.797 | | 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)=15.143 E(kin)=18.045 temperature=1.504 | | Etotal =22.745 grad(E)=0.211 E(BOND)=30.265 E(ANGL)=16.032 | | E(DIHE)=6.036 E(IMPR)=11.074 E(VDW )=43.456 E(ELEC)=58.952 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=3.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8181.297 E(kin)=3026.378 temperature=252.247 | | Etotal =-11207.675 grad(E)=24.897 E(BOND)=1170.239 E(ANGL)=913.964 | | E(DIHE)=2051.051 E(IMPR)=198.906 E(VDW )=733.443 E(ELEC)=-16336.354 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=54.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.888 E(kin)=32.773 temperature=2.732 | | Etotal =95.155 grad(E)=0.341 E(BOND)=33.389 E(ANGL)=24.822 | | E(DIHE)=9.495 E(IMPR)=17.325 E(VDW )=33.558 E(ELEC)=78.535 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=7.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8335.721 E(kin)=2998.280 temperature=249.905 | | Etotal =-11334.001 grad(E)=24.414 E(BOND)=1139.520 E(ANGL)=886.937 | | E(DIHE)=2044.428 E(IMPR)=206.534 E(VDW )=778.186 E(ELEC)=-16455.289 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=60.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8299.324 E(kin)=3003.959 temperature=250.379 | | Etotal =-11303.283 grad(E)=24.613 E(BOND)=1160.326 E(ANGL)=903.581 | | E(DIHE)=2037.336 E(IMPR)=192.281 E(VDW )=792.804 E(ELEC)=-16448.354 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=53.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.008 E(kin)=20.290 temperature=1.691 | | Etotal =27.006 grad(E)=0.194 E(BOND)=30.338 E(ANGL)=15.407 | | E(DIHE)=5.331 E(IMPR)=9.898 E(VDW )=19.433 E(ELEC)=25.309 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8220.639 E(kin)=3018.905 temperature=251.624 | | Etotal =-11239.544 grad(E)=24.802 E(BOND)=1166.935 E(ANGL)=910.503 | | E(DIHE)=2046.480 E(IMPR)=196.697 E(VDW )=753.230 E(ELEC)=-16373.687 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=53.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.516 E(kin)=31.064 temperature=2.589 | | Etotal =91.163 grad(E)=0.329 E(BOND)=32.739 E(ANGL)=22.668 | | E(DIHE)=10.554 E(IMPR)=15.573 E(VDW )=40.739 E(ELEC)=84.338 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=7.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8341.552 E(kin)=2991.850 temperature=249.369 | | Etotal =-11333.402 grad(E)=24.462 E(BOND)=1146.793 E(ANGL)=897.777 | | E(DIHE)=2047.903 E(IMPR)=198.102 E(VDW )=821.957 E(ELEC)=-16513.765 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=59.955 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8355.014 E(kin)=2999.831 temperature=250.035 | | Etotal =-11354.845 grad(E)=24.485 E(BOND)=1161.139 E(ANGL)=905.042 | | E(DIHE)=2040.931 E(IMPR)=193.809 E(VDW )=826.299 E(ELEC)=-16546.429 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=58.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.505 E(kin)=22.697 temperature=1.892 | | Etotal =25.943 grad(E)=0.155 E(BOND)=31.982 E(ANGL)=16.600 | | E(DIHE)=5.642 E(IMPR)=9.399 E(VDW )=24.268 E(ELEC)=43.241 | | E(HARM)=0.000 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=3.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8254.233 E(kin)=3014.136 temperature=251.227 | | Etotal =-11268.369 grad(E)=24.723 E(BOND)=1165.486 E(ANGL)=909.138 | | E(DIHE)=2045.092 E(IMPR)=195.975 E(VDW )=771.497 E(ELEC)=-16416.873 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=55.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.051 E(kin)=30.343 temperature=2.529 | | Etotal =94.308 grad(E)=0.326 E(BOND)=32.648 E(ANGL)=21.445 | | E(DIHE)=9.862 E(IMPR)=14.336 E(VDW )=48.919 E(ELEC)=106.757 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=6.934 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.00023 0.00515 -0.00380 ang. mom. [amu A/ps] : 21621.82439 -80670.46360 84219.42184 kin. ener. [Kcal/mol] : 0.00986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-8541.444 E(kin)=2726.316 temperature=227.237 | | Etotal =-11267.760 grad(E)=24.881 E(BOND)=1125.925 E(ANGL)=928.108 | | E(DIHE)=2047.903 E(IMPR)=254.281 E(VDW )=821.957 E(ELEC)=-16513.765 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=59.955 | | 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 515591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8969.266 E(kin)=2679.134 temperature=223.305 | | Etotal =-11648.400 grad(E)=24.161 E(BOND)=1111.808 E(ANGL)=864.192 | | E(DIHE)=2043.935 E(IMPR)=208.185 E(VDW )=716.915 E(ELEC)=-16652.083 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=52.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8817.021 E(kin)=2751.107 temperature=229.304 | | Etotal =-11568.128 grad(E)=24.057 E(BOND)=1118.653 E(ANGL)=860.660 | | E(DIHE)=2047.326 E(IMPR)=200.974 E(VDW )=770.460 E(ELEC)=-16628.440 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=56.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.596 E(kin)=32.443 temperature=2.704 | | Etotal =109.520 grad(E)=0.313 E(BOND)=33.967 E(ANGL)=22.607 | | E(DIHE)=4.663 E(IMPR)=14.448 E(VDW )=35.085 E(ELEC)=40.102 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=3.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9024.766 E(kin)=2701.325 temperature=225.154 | | Etotal =-11726.091 grad(E)=23.624 E(BOND)=1113.845 E(ANGL)=841.666 | | E(DIHE)=2045.003 E(IMPR)=183.181 E(VDW )=769.751 E(ELEC)=-16734.466 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=50.488 | | 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)=-9008.610 E(kin)=2706.397 temperature=225.577 | | Etotal =-11715.006 grad(E)=23.644 E(BOND)=1095.665 E(ANGL)=831.832 | | E(DIHE)=2049.323 E(IMPR)=180.778 E(VDW )=770.306 E(ELEC)=-16701.418 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=52.003 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.260 E(kin)=13.037 temperature=1.087 | | Etotal =20.331 grad(E)=0.117 E(BOND)=20.641 E(ANGL)=13.960 | | E(DIHE)=2.873 E(IMPR)=7.413 E(VDW )=22.509 E(ELEC)=25.985 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=4.490 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8912.815 E(kin)=2728.752 temperature=227.440 | | Etotal =-11641.567 grad(E)=23.851 E(BOND)=1107.159 E(ANGL)=846.246 | | E(DIHE)=2048.324 E(IMPR)=190.876 E(VDW )=770.383 E(ELEC)=-16664.929 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=54.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.870 E(kin)=33.332 temperature=2.778 | | Etotal =107.691 grad(E)=0.314 E(BOND)=30.365 E(ANGL)=23.680 | | E(DIHE)=3.999 E(IMPR)=15.291 E(VDW )=29.476 E(ELEC)=49.731 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=4.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9099.446 E(kin)=2690.527 temperature=224.254 | | Etotal =-11789.973 grad(E)=23.309 E(BOND)=1097.625 E(ANGL)=826.568 | | E(DIHE)=2043.041 E(IMPR)=173.135 E(VDW )=807.243 E(ELEC)=-16797.926 | | E(HARM)=0.000 E(CDIH)=8.902 E(NCS )=0.000 E(NOE )=51.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9065.445 E(kin)=2707.656 temperature=225.682 | | Etotal =-11773.101 grad(E)=23.544 E(BOND)=1092.944 E(ANGL)=828.575 | | E(DIHE)=2047.981 E(IMPR)=177.966 E(VDW )=781.039 E(ELEC)=-16761.182 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=52.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.560 E(kin)=15.198 temperature=1.267 | | Etotal =27.199 grad(E)=0.196 E(BOND)=24.359 E(ANGL)=16.883 | | E(DIHE)=7.431 E(IMPR)=7.122 E(VDW )=12.527 E(ELEC)=28.737 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=3.554 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8963.692 E(kin)=2721.720 temperature=226.854 | | Etotal =-11685.412 grad(E)=23.748 E(BOND)=1102.421 E(ANGL)=840.356 | | E(DIHE)=2048.210 E(IMPR)=186.573 E(VDW )=773.935 E(ELEC)=-16697.013 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=53.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.048 E(kin)=30.275 temperature=2.523 | | Etotal =108.733 grad(E)=0.315 E(BOND)=29.281 E(ANGL)=23.200 | | E(DIHE)=5.394 E(IMPR)=14.485 E(VDW )=25.627 E(ELEC)=63.110 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=4.241 | | 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 518454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9055.750 E(kin)=2694.537 temperature=224.588 | | Etotal =-11750.287 grad(E)=23.740 E(BOND)=1091.954 E(ANGL)=833.838 | | E(DIHE)=2061.845 E(IMPR)=172.828 E(VDW )=861.089 E(ELEC)=-16826.803 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=49.803 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9088.956 E(kin)=2695.113 temperature=224.636 | | Etotal =-11784.068 grad(E)=23.487 E(BOND)=1084.392 E(ANGL)=830.770 | | E(DIHE)=2057.448 E(IMPR)=178.132 E(VDW )=838.509 E(ELEC)=-16831.301 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=52.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.799 E(kin)=16.846 temperature=1.404 | | Etotal =23.116 grad(E)=0.205 E(BOND)=22.882 E(ANGL)=18.127 | | E(DIHE)=7.683 E(IMPR)=7.059 E(VDW )=11.160 E(ELEC)=26.297 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=5.506 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8995.008 E(kin)=2715.068 temperature=226.300 | | Etotal =-11710.076 grad(E)=23.683 E(BOND)=1097.913 E(ANGL)=837.959 | | E(DIHE)=2050.519 E(IMPR)=184.462 E(VDW )=790.079 E(ELEC)=-16730.585 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=53.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.512 E(kin)=29.851 temperature=2.488 | | Etotal =104.046 grad(E)=0.313 E(BOND)=28.894 E(ANGL)=22.429 | | E(DIHE)=7.251 E(IMPR)=13.535 E(VDW )=36.132 E(ELEC)=80.878 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=4.644 | | 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] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : -0.00911 0.02380 0.03850 ang. mom. [amu A/ps] : 9318.56984-114084.13127 108966.78259 kin. ener. [Kcal/mol] : 0.51266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-9332.819 E(kin)=2390.999 temperature=199.289 | | Etotal =-11723.818 grad(E)=23.881 E(BOND)=1075.287 E(ANGL)=863.802 | | E(DIHE)=2061.845 E(IMPR)=186.001 E(VDW )=861.089 E(ELEC)=-16826.803 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=49.803 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 520505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9671.209 E(kin)=2410.769 temperature=200.937 | | Etotal =-12081.978 grad(E)=22.415 E(BOND)=1042.375 E(ANGL)=744.897 | | E(DIHE)=2042.389 E(IMPR)=179.905 E(VDW )=832.744 E(ELEC)=-16995.873 | | E(HARM)=0.000 E(CDIH)=10.500 E(NCS )=0.000 E(NOE )=61.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9557.274 E(kin)=2441.079 temperature=203.463 | | Etotal =-11998.353 grad(E)=22.657 E(BOND)=1047.306 E(ANGL)=778.698 | | E(DIHE)=2046.681 E(IMPR)=174.718 E(VDW )=837.036 E(ELEC)=-16942.245 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=53.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.565 E(kin)=38.130 temperature=3.178 | | Etotal =90.306 grad(E)=0.549 E(BOND)=21.179 E(ANGL)=33.505 | | E(DIHE)=8.083 E(IMPR)=8.322 E(VDW )=10.654 E(ELEC)=50.707 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=3.973 | | 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 521231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9756.307 E(kin)=2409.000 temperature=200.789 | | Etotal =-12165.307 grad(E)=22.068 E(BOND)=1042.271 E(ANGL)=753.846 | | E(DIHE)=2069.071 E(IMPR)=161.657 E(VDW )=833.441 E(ELEC)=-17087.318 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=56.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9733.997 E(kin)=2409.670 temperature=200.845 | | Etotal =-12143.667 grad(E)=22.266 E(BOND)=1030.836 E(ANGL)=750.799 | | E(DIHE)=2052.742 E(IMPR)=165.656 E(VDW )=809.288 E(ELEC)=-17012.499 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=52.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.839 E(kin)=22.288 temperature=1.858 | | Etotal =27.854 grad(E)=0.299 E(BOND)=15.548 E(ANGL)=15.550 | | E(DIHE)=7.371 E(IMPR)=7.018 E(VDW )=17.354 E(ELEC)=33.560 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9645.636 E(kin)=2425.374 temperature=202.154 | | Etotal =-12071.010 grad(E)=22.462 E(BOND)=1039.071 E(ANGL)=764.749 | | E(DIHE)=2049.711 E(IMPR)=170.187 E(VDW )=823.162 E(ELEC)=-16977.372 | | E(HARM)=0.000 E(CDIH)=6.705 E(NCS )=0.000 E(NOE )=52.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.123 E(kin)=34.956 temperature=2.914 | | Etotal =98.715 grad(E)=0.484 E(BOND)=20.321 E(ANGL)=29.611 | | E(DIHE)=8.308 E(IMPR)=8.932 E(VDW )=19.996 E(ELEC)=55.522 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=3.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9785.308 E(kin)=2415.261 temperature=201.311 | | Etotal =-12200.569 grad(E)=22.165 E(BOND)=1039.465 E(ANGL)=731.500 | | E(DIHE)=2055.972 E(IMPR)=184.862 E(VDW )=928.551 E(ELEC)=-17188.436 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=42.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9771.626 E(kin)=2403.656 temperature=200.344 | | Etotal =-12175.281 grad(E)=22.141 E(BOND)=1022.789 E(ANGL)=731.445 | | E(DIHE)=2059.971 E(IMPR)=169.861 E(VDW )=858.983 E(ELEC)=-17075.508 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=50.572 | | 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)=12.503 E(kin)=16.115 temperature=1.343 | | Etotal =19.718 grad(E)=0.165 E(BOND)=17.199 E(ANGL)=12.258 | | E(DIHE)=9.655 E(IMPR)=10.041 E(VDW )=45.323 E(ELEC)=63.558 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=3.880 | | 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)=-9687.632 E(kin)=2418.135 temperature=201.550 | | Etotal =-12105.767 grad(E)=22.355 E(BOND)=1033.644 E(ANGL)=753.647 | | E(DIHE)=2053.131 E(IMPR)=170.079 E(VDW )=835.102 E(ELEC)=-17010.084 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=52.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.497 E(kin)=31.718 temperature=2.644 | | Etotal =95.090 grad(E)=0.433 E(BOND)=20.804 E(ANGL)=29.683 | | E(DIHE)=10.024 E(IMPR)=9.318 E(VDW )=35.163 E(ELEC)=74.443 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=3.952 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9780.643 E(kin)=2415.644 temperature=201.343 | | Etotal =-12196.287 grad(E)=21.773 E(BOND)=1049.171 E(ANGL)=746.655 | | E(DIHE)=2032.823 E(IMPR)=174.023 E(VDW )=927.836 E(ELEC)=-17187.710 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=56.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9795.245 E(kin)=2398.415 temperature=199.907 | | Etotal =-12193.660 grad(E)=22.024 E(BOND)=1030.066 E(ANGL)=752.476 | | E(DIHE)=2044.906 E(IMPR)=173.938 E(VDW )=906.771 E(ELEC)=-17158.610 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=51.503 | | 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)=8.017 E(kin)=16.128 temperature=1.344 | | Etotal =17.255 grad(E)=0.155 E(BOND)=17.978 E(ANGL)=16.582 | | E(DIHE)=6.083 E(IMPR)=8.436 E(VDW )=15.573 E(ELEC)=19.458 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=5.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9714.536 E(kin)=2413.205 temperature=201.140 | | Etotal =-12127.740 grad(E)=22.272 E(BOND)=1032.749 E(ANGL)=753.355 | | E(DIHE)=2051.075 E(IMPR)=171.044 E(VDW )=853.019 E(ELEC)=-17047.215 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=51.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.851 E(kin)=29.874 temperature=2.490 | | Etotal =91.129 grad(E)=0.409 E(BOND)=20.195 E(ANGL)=27.015 | | E(DIHE)=9.864 E(IMPR)=9.257 E(VDW )=44.170 E(ELEC)=91.582 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=4.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.01691 0.00578 0.00505 ang. mom. [amu A/ps] : -15530.51122 115747.14162 7981.30238 kin. ener. [Kcal/mol] : 0.08297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-10086.776 E(kin)=2092.896 temperature=174.442 | | Etotal =-12179.671 grad(E)=21.840 E(BOND)=1031.659 E(ANGL)=774.176 | | E(DIHE)=2032.823 E(IMPR)=180.629 E(VDW )=927.836 E(ELEC)=-17187.710 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=56.831 | | 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 526168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10412.838 E(kin)=2092.478 temperature=174.407 | | Etotal =-12505.316 grad(E)=20.907 E(BOND)=989.588 E(ANGL)=694.603 | | E(DIHE)=2043.214 E(IMPR)=164.032 E(VDW )=960.154 E(ELEC)=-17412.346 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=49.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10286.394 E(kin)=2139.565 temperature=178.332 | | Etotal =-12425.959 grad(E)=20.999 E(BOND)=986.632 E(ANGL)=709.332 | | E(DIHE)=2038.117 E(IMPR)=158.806 E(VDW )=926.033 E(ELEC)=-17302.622 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=53.171 | | 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)=104.464 E(kin)=24.802 temperature=2.067 | | Etotal =90.078 grad(E)=0.332 E(BOND)=19.100 E(ANGL)=18.889 | | E(DIHE)=4.327 E(IMPR)=8.195 E(VDW )=11.358 E(ELEC)=60.671 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10466.528 E(kin)=2101.010 temperature=175.118 | | Etotal =-12567.538 grad(E)=20.666 E(BOND)=976.410 E(ANGL)=679.692 | | E(DIHE)=2037.020 E(IMPR)=138.072 E(VDW )=934.220 E(ELEC)=-17397.636 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=56.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10443.691 E(kin)=2106.048 temperature=175.538 | | Etotal =-12549.739 grad(E)=20.607 E(BOND)=964.463 E(ANGL)=685.221 | | E(DIHE)=2038.437 E(IMPR)=150.470 E(VDW )=944.447 E(ELEC)=-17390.252 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=52.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.659 E(kin)=13.546 temperature=1.129 | | Etotal =20.350 grad(E)=0.140 E(BOND)=15.857 E(ANGL)=11.462 | | E(DIHE)=2.809 E(IMPR)=7.878 E(VDW )=23.467 E(ELEC)=19.059 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10365.043 E(kin)=2122.806 temperature=176.935 | | Etotal =-12487.849 grad(E)=20.803 E(BOND)=975.548 E(ANGL)=697.276 | | E(DIHE)=2038.277 E(IMPR)=154.638 E(VDW )=935.240 E(ELEC)=-17346.437 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=52.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.618 E(kin)=26.080 temperature=2.174 | | Etotal =89.969 grad(E)=0.321 E(BOND)=20.760 E(ANGL)=19.734 | | E(DIHE)=3.651 E(IMPR)=9.055 E(VDW )=20.606 E(ELEC)=62.784 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10501.260 E(kin)=2096.914 temperature=174.777 | | Etotal =-12598.174 grad(E)=20.370 E(BOND)=977.439 E(ANGL)=671.291 | | E(DIHE)=2032.667 E(IMPR)=156.951 E(VDW )=873.630 E(ELEC)=-17363.495 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=47.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10476.656 E(kin)=2103.539 temperature=175.329 | | Etotal =-12580.194 grad(E)=20.570 E(BOND)=958.644 E(ANGL)=679.108 | | E(DIHE)=2037.170 E(IMPR)=150.643 E(VDW )=888.975 E(ELEC)=-17352.552 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=52.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.160 E(kin)=10.512 temperature=0.876 | | Etotal =16.319 grad(E)=0.126 E(BOND)=13.057 E(ANGL)=12.126 | | E(DIHE)=6.598 E(IMPR)=5.985 E(VDW )=27.088 E(ELEC)=26.224 | | E(HARM)=0.000 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=4.685 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10402.247 E(kin)=2116.384 temperature=176.400 | | Etotal =-12518.631 grad(E)=20.725 E(BOND)=969.913 E(ANGL)=691.220 | | E(DIHE)=2037.908 E(IMPR)=153.306 E(VDW )=919.818 E(ELEC)=-17348.475 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=52.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.320 E(kin)=23.933 temperature=1.995 | | Etotal =85.907 grad(E)=0.294 E(BOND)=20.190 E(ANGL)=19.544 | | E(DIHE)=4.865 E(IMPR)=8.375 E(VDW )=31.675 E(ELEC)=53.530 | | E(HARM)=0.000 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=4.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 527287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10557.588 E(kin)=2119.262 temperature=176.640 | | Etotal =-12676.850 grad(E)=20.324 E(BOND)=970.809 E(ANGL)=674.297 | | E(DIHE)=2040.905 E(IMPR)=144.502 E(VDW )=924.575 E(ELEC)=-17485.408 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=48.701 | | 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)=-10517.175 E(kin)=2107.279 temperature=175.641 | | Etotal =-12624.454 grad(E)=20.523 E(BOND)=962.159 E(ANGL)=687.317 | | E(DIHE)=2037.020 E(IMPR)=149.310 E(VDW )=943.498 E(ELEC)=-17460.370 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=51.128 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.469 E(kin)=13.338 temperature=1.112 | | Etotal =26.697 grad(E)=0.160 E(BOND)=18.096 E(ANGL)=7.584 | | E(DIHE)=5.603 E(IMPR)=5.726 E(VDW )=23.788 E(ELEC)=40.337 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=2.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10430.979 E(kin)=2114.108 temperature=176.210 | | Etotal =-12545.086 grad(E)=20.675 E(BOND)=967.975 E(ANGL)=690.244 | | E(DIHE)=2037.686 E(IMPR)=152.307 E(VDW )=925.738 E(ELEC)=-17376.449 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=52.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.848 E(kin)=22.127 temperature=1.844 | | Etotal =88.391 grad(E)=0.281 E(BOND)=19.972 E(ANGL)=17.428 | | E(DIHE)=5.074 E(IMPR)=7.987 E(VDW )=31.608 E(ELEC)=70.025 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=3.794 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : -0.02292 0.02728 0.00264 ang. mom. [amu A/ps] : 53334.38658 -54312.24642 125055.36791 kin. ener. [Kcal/mol] : 0.30702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-10860.338 E(kin)=1793.832 temperature=149.515 | | Etotal =-12654.170 grad(E)=20.458 E(BOND)=962.749 E(ANGL)=699.093 | | E(DIHE)=2040.905 E(IMPR)=150.446 E(VDW )=924.575 E(ELEC)=-17485.408 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=48.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11132.088 E(kin)=1813.669 temperature=151.168 | | Etotal =-12945.757 grad(E)=19.346 E(BOND)=928.509 E(ANGL)=607.603 | | E(DIHE)=2038.852 E(IMPR)=141.775 E(VDW )=896.047 E(ELEC)=-17608.588 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=46.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11012.097 E(kin)=1833.221 temperature=152.798 | | Etotal =-12845.318 grad(E)=19.777 E(BOND)=922.483 E(ANGL)=627.820 | | E(DIHE)=2051.278 E(IMPR)=143.725 E(VDW )=927.848 E(ELEC)=-17571.900 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=49.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.284 E(kin)=17.102 temperature=1.425 | | Etotal =77.948 grad(E)=0.314 E(BOND)=17.394 E(ANGL)=16.708 | | E(DIHE)=6.007 E(IMPR)=6.644 E(VDW )=14.252 E(ELEC)=45.718 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=2.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11200.782 E(kin)=1790.755 temperature=149.259 | | Etotal =-12991.537 grad(E)=19.262 E(BOND)=940.790 E(ANGL)=603.296 | | E(DIHE)=2037.959 E(IMPR)=135.873 E(VDW )=1016.741 E(ELEC)=-17784.025 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=50.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11169.321 E(kin)=1807.440 temperature=150.649 | | Etotal =-12976.762 grad(E)=19.356 E(BOND)=908.152 E(ANGL)=614.352 | | E(DIHE)=2038.325 E(IMPR)=137.091 E(VDW )=969.441 E(ELEC)=-17698.580 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=50.598 | | 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)=21.776 E(kin)=13.575 temperature=1.131 | | Etotal =24.110 grad(E)=0.196 E(BOND)=16.204 E(ANGL)=9.140 | | E(DIHE)=4.879 E(IMPR)=4.448 E(VDW )=52.737 E(ELEC)=75.709 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=1.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11090.709 E(kin)=1820.331 temperature=151.724 | | Etotal =-12911.040 grad(E)=19.566 E(BOND)=915.317 E(ANGL)=621.086 | | E(DIHE)=2044.801 E(IMPR)=140.408 E(VDW )=948.644 E(ELEC)=-17635.240 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=49.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.844 E(kin)=20.113 temperature=1.676 | | Etotal =87.452 grad(E)=0.336 E(BOND)=18.273 E(ANGL)=15.056 | | E(DIHE)=8.479 E(IMPR)=6.555 E(VDW )=43.871 E(ELEC)=89.011 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.265 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 531250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11233.052 E(kin)=1810.121 temperature=150.873 | | Etotal =-13043.173 grad(E)=19.279 E(BOND)=904.724 E(ANGL)=601.994 | | E(DIHE)=2035.239 E(IMPR)=150.617 E(VDW )=997.161 E(ELEC)=-17789.958 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=52.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11204.920 E(kin)=1804.244 temperature=150.383 | | Etotal =-13009.163 grad(E)=19.281 E(BOND)=908.589 E(ANGL)=611.975 | | E(DIHE)=2032.291 E(IMPR)=138.559 E(VDW )=980.380 E(ELEC)=-17737.000 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=51.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.134 E(kin)=11.422 temperature=0.952 | | Etotal =18.918 grad(E)=0.115 E(BOND)=15.218 E(ANGL)=10.979 | | E(DIHE)=2.867 E(IMPR)=4.856 E(VDW )=16.836 E(ELEC)=26.464 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=3.834 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11128.779 E(kin)=1814.968 temperature=151.277 | | Etotal =-12943.748 grad(E)=19.471 E(BOND)=913.075 E(ANGL)=618.049 | | E(DIHE)=2040.631 E(IMPR)=139.792 E(VDW )=959.223 E(ELEC)=-17669.160 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=50.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.947 E(kin)=19.253 temperature=1.605 | | Etotal =85.776 grad(E)=0.312 E(BOND)=17.602 E(ANGL)=14.483 | | E(DIHE)=9.244 E(IMPR)=6.104 E(VDW )=40.018 E(ELEC)=88.411 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=3.009 | | 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 534238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11196.809 E(kin)=1787.981 temperature=149.027 | | Etotal =-12984.790 grad(E)=19.403 E(BOND)=926.424 E(ANGL)=630.408 | | E(DIHE)=2041.342 E(IMPR)=136.464 E(VDW )=1027.090 E(ELEC)=-17802.180 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=51.946 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11216.401 E(kin)=1794.759 temperature=149.592 | | Etotal =-13011.160 grad(E)=19.282 E(BOND)=911.601 E(ANGL)=605.758 | | E(DIHE)=2034.088 E(IMPR)=141.505 E(VDW )=1021.047 E(ELEC)=-17780.836 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=50.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.829 E(kin)=9.298 temperature=0.775 | | Etotal =15.562 grad(E)=0.155 E(BOND)=13.681 E(ANGL)=12.839 | | E(DIHE)=4.703 E(IMPR)=6.328 E(VDW )=9.647 E(ELEC)=10.644 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=4.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11150.685 E(kin)=1809.916 temperature=150.856 | | Etotal =-12960.601 grad(E)=19.424 E(BOND)=912.706 E(ANGL)=614.976 | | E(DIHE)=2038.995 E(IMPR)=140.220 E(VDW )=974.679 E(ELEC)=-17697.079 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=50.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.145 E(kin)=19.396 temperature=1.617 | | Etotal =80.192 grad(E)=0.293 E(BOND)=16.721 E(ANGL)=15.062 | | E(DIHE)=8.811 E(IMPR)=6.206 E(VDW )=44.057 E(ELEC)=90.715 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=3.554 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : -0.01145 -0.00034 -0.03009 ang. mom. [amu A/ps] : -29969.37195 -18746.01924 -52763.10216 kin. ener. [Kcal/mol] : 0.24938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-11462.692 E(kin)=1493.836 temperature=124.511 | | Etotal =-12956.528 grad(E)=19.605 E(BOND)=926.424 E(ANGL)=655.088 | | E(DIHE)=2041.342 E(IMPR)=140.047 E(VDW )=1027.090 E(ELEC)=-17802.180 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=51.946 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 535484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11822.622 E(kin)=1515.153 temperature=126.287 | | Etotal =-13337.776 grad(E)=17.877 E(BOND)=841.986 E(ANGL)=548.066 | | E(DIHE)=2027.075 E(IMPR)=130.924 E(VDW )=1047.396 E(ELEC)=-17997.176 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=59.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11681.895 E(kin)=1543.676 temperature=128.665 | | Etotal =-13225.571 grad(E)=18.248 E(BOND)=856.653 E(ANGL)=563.517 | | E(DIHE)=2032.575 E(IMPR)=135.719 E(VDW )=986.489 E(ELEC)=-17861.064 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=55.290 | | 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)=108.679 E(kin)=23.524 temperature=1.961 | | Etotal =92.558 grad(E)=0.380 E(BOND)=17.405 E(ANGL)=25.338 | | E(DIHE)=7.355 E(IMPR)=5.348 E(VDW )=28.125 E(ELEC)=69.860 | | E(HARM)=0.000 E(CDIH)=1.224 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 535409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11883.134 E(kin)=1498.807 temperature=124.925 | | Etotal =-13381.941 grad(E)=17.760 E(BOND)=856.292 E(ANGL)=542.803 | | E(DIHE)=2037.677 E(IMPR)=134.236 E(VDW )=1049.988 E(ELEC)=-18060.622 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=50.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11848.765 E(kin)=1506.871 temperature=125.597 | | Etotal =-13355.636 grad(E)=17.786 E(BOND)=841.545 E(ANGL)=545.579 | | E(DIHE)=2036.445 E(IMPR)=131.792 E(VDW )=1067.584 E(ELEC)=-18035.805 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=52.477 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.216 E(kin)=13.040 temperature=1.087 | | Etotal =21.234 grad(E)=0.149 E(BOND)=14.943 E(ANGL)=8.895 | | E(DIHE)=5.239 E(IMPR)=4.393 E(VDW )=12.524 E(ELEC)=18.797 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=2.668 | | 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)=-11765.330 E(kin)=1525.274 temperature=127.131 | | Etotal =-13290.603 grad(E)=18.017 E(BOND)=849.099 E(ANGL)=554.548 | | E(DIHE)=2034.510 E(IMPR)=133.756 E(VDW )=1027.036 E(ELEC)=-17948.435 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=53.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.942 E(kin)=26.465 temperature=2.206 | | Etotal =93.478 grad(E)=0.369 E(BOND)=17.894 E(ANGL)=21.000 | | E(DIHE)=6.672 E(IMPR)=5.273 E(VDW )=46.022 E(ELEC)=101.245 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=3.563 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 535423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11880.481 E(kin)=1508.978 temperature=125.773 | | Etotal =-13389.459 grad(E)=17.411 E(BOND)=826.899 E(ANGL)=542.801 | | E(DIHE)=2035.291 E(IMPR)=130.158 E(VDW )=1019.019 E(ELEC)=-17994.772 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=47.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11884.644 E(kin)=1499.299 temperature=124.966 | | Etotal =-13383.943 grad(E)=17.700 E(BOND)=839.153 E(ANGL)=539.952 | | E(DIHE)=2035.187 E(IMPR)=126.256 E(VDW )=1045.781 E(ELEC)=-18027.466 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=53.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.510 E(kin)=10.720 temperature=0.893 | | Etotal =11.374 grad(E)=0.220 E(BOND)=11.828 E(ANGL)=10.804 | | E(DIHE)=4.558 E(IMPR)=4.611 E(VDW )=8.015 E(ELEC)=15.501 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=2.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11805.101 E(kin)=1516.616 temperature=126.409 | | Etotal =-13321.717 grad(E)=17.911 E(BOND)=845.784 E(ANGL)=549.682 | | E(DIHE)=2034.736 E(IMPR)=131.256 E(VDW )=1033.284 E(ELEC)=-17974.778 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=53.627 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.723 E(kin)=25.596 temperature=2.133 | | Etotal =88.344 grad(E)=0.360 E(BOND)=16.795 E(ANGL)=19.500 | | E(DIHE)=6.058 E(IMPR)=6.175 E(VDW )=38.878 E(ELEC)=91.114 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=3.252 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 535891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11841.208 E(kin)=1485.329 temperature=123.802 | | Etotal =-13326.537 grad(E)=17.725 E(BOND)=845.381 E(ANGL)=545.670 | | E(DIHE)=2027.789 E(IMPR)=138.950 E(VDW )=1069.202 E(ELEC)=-18012.342 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=55.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11861.162 E(kin)=1494.347 temperature=124.553 | | Etotal =-13355.509 grad(E)=17.773 E(BOND)=833.890 E(ANGL)=537.154 | | E(DIHE)=2038.746 E(IMPR)=128.960 E(VDW )=1031.227 E(ELEC)=-17979.542 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=49.476 | | 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)=10.137 E(kin)=8.992 temperature=0.749 | | Etotal =14.165 grad(E)=0.163 E(BOND)=14.176 E(ANGL)=8.989 | | E(DIHE)=5.712 E(IMPR)=4.641 E(VDW )=15.782 E(ELEC)=15.780 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11819.116 E(kin)=1511.048 temperature=125.945 | | Etotal =-13330.165 grad(E)=17.877 E(BOND)=842.810 E(ANGL)=546.550 | | E(DIHE)=2035.738 E(IMPR)=130.682 E(VDW )=1032.770 E(ELEC)=-17975.969 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=52.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.368 E(kin)=24.588 temperature=2.049 | | Etotal =78.216 grad(E)=0.328 E(BOND)=16.980 E(ANGL)=18.298 | | E(DIHE)=6.221 E(IMPR)=5.913 E(VDW )=34.593 E(ELEC)=79.327 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=3.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.02057 0.00562 0.00344 ang. mom. [amu A/ps] : -85691.18518 16599.27618 -68826.36163 kin. ener. [Kcal/mol] : 0.11224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-12112.477 E(kin)=1194.157 temperature=99.532 | | Etotal =-13306.633 grad(E)=17.858 E(BOND)=845.381 E(ANGL)=565.574 | | E(DIHE)=2027.789 E(IMPR)=138.950 E(VDW )=1069.202 E(ELEC)=-18012.342 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=55.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12474.896 E(kin)=1218.357 temperature=101.550 | | Etotal =-13693.253 grad(E)=15.735 E(BOND)=766.294 E(ANGL)=476.096 | | E(DIHE)=2022.915 E(IMPR)=117.837 E(VDW )=1074.149 E(ELEC)=-18203.430 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=49.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12344.043 E(kin)=1243.936 temperature=103.681 | | Etotal =-13587.979 grad(E)=16.324 E(BOND)=777.810 E(ANGL)=493.539 | | E(DIHE)=2028.425 E(IMPR)=117.954 E(VDW )=1076.373 E(ELEC)=-18134.297 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=48.633 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.181 E(kin)=27.877 temperature=2.324 | | Etotal =92.950 grad(E)=0.393 E(BOND)=22.968 E(ANGL)=23.413 | | E(DIHE)=2.857 E(IMPR)=4.580 E(VDW )=10.983 E(ELEC)=48.974 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=3.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12526.008 E(kin)=1219.099 temperature=101.611 | | Etotal =-13745.107 grad(E)=15.750 E(BOND)=778.632 E(ANGL)=468.560 | | E(DIHE)=2023.663 E(IMPR)=111.057 E(VDW )=1181.989 E(ELEC)=-18366.564 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=52.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12509.529 E(kin)=1206.189 temperature=100.535 | | Etotal =-13715.719 grad(E)=15.813 E(BOND)=764.396 E(ANGL)=477.424 | | E(DIHE)=2022.246 E(IMPR)=115.654 E(VDW )=1117.891 E(ELEC)=-18270.471 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=53.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.738 E(kin)=10.563 temperature=0.880 | | Etotal =15.827 grad(E)=0.132 E(BOND)=15.278 E(ANGL)=7.142 | | E(DIHE)=3.138 E(IMPR)=3.915 E(VDW )=33.215 E(ELEC)=45.862 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=2.259 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12426.786 E(kin)=1225.063 temperature=102.108 | | Etotal =-13651.849 grad(E)=16.069 E(BOND)=771.103 E(ANGL)=485.481 | | E(DIHE)=2025.335 E(IMPR)=116.804 E(VDW )=1097.132 E(ELEC)=-18202.384 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=50.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.651 E(kin)=28.294 temperature=2.358 | | Etotal =92.328 grad(E)=0.389 E(BOND)=20.626 E(ANGL)=19.092 | | E(DIHE)=4.307 E(IMPR)=4.413 E(VDW )=32.294 E(ELEC)=82.986 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=3.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12538.384 E(kin)=1212.092 temperature=101.027 | | Etotal =-13750.476 grad(E)=15.575 E(BOND)=747.825 E(ANGL)=467.857 | | E(DIHE)=2022.361 E(IMPR)=122.582 E(VDW )=1095.406 E(ELEC)=-18264.022 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=54.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12537.864 E(kin)=1201.073 temperature=100.109 | | Etotal =-13738.937 grad(E)=15.716 E(BOND)=762.131 E(ANGL)=471.570 | | E(DIHE)=2026.999 E(IMPR)=114.306 E(VDW )=1143.355 E(ELEC)=-18311.592 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=50.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.735 E(kin)=11.716 temperature=0.976 | | Etotal =11.491 grad(E)=0.117 E(BOND)=13.994 E(ANGL)=7.724 | | E(DIHE)=6.271 E(IMPR)=4.312 E(VDW )=36.859 E(ELEC)=40.929 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=3.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12463.812 E(kin)=1217.066 temperature=101.442 | | Etotal =-13680.878 grad(E)=15.951 E(BOND)=768.112 E(ANGL)=480.844 | | E(DIHE)=2025.890 E(IMPR)=115.971 E(VDW )=1112.540 E(ELEC)=-18238.787 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=50.731 | | 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 150 steps ----------------------- | E(kin)+E(total)=108.026 E(kin)=26.596 temperature=2.217 | | Etotal =86.095 grad(E)=0.365 E(BOND)=19.152 E(ANGL)=17.490 | | E(DIHE)=5.108 E(IMPR)=4.535 E(VDW )=40.285 E(ELEC)=88.317 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=3.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12536.553 E(kin)=1187.023 temperature=98.938 | | Etotal =-13723.576 grad(E)=15.693 E(BOND)=777.273 E(ANGL)=478.809 | | E(DIHE)=2025.783 E(IMPR)=114.494 E(VDW )=1134.688 E(ELEC)=-18307.392 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=48.038 | | 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)=-12535.302 E(kin)=1198.905 temperature=99.928 | | Etotal =-13734.207 grad(E)=15.732 E(BOND)=761.173 E(ANGL)=472.594 | | E(DIHE)=2019.105 E(IMPR)=117.805 E(VDW )=1096.118 E(ELEC)=-18257.899 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=52.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.088 E(kin)=11.195 temperature=0.933 | | Etotal =11.356 grad(E)=0.148 E(BOND)=13.630 E(ANGL)=10.118 | | E(DIHE)=2.543 E(IMPR)=4.755 E(VDW )=10.508 E(ELEC)=18.420 | | E(HARM)=0.000 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=2.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12481.684 E(kin)=1212.526 temperature=101.063 | | Etotal =-13694.210 grad(E)=15.896 E(BOND)=766.377 E(ANGL)=478.782 | | E(DIHE)=2024.193 E(IMPR)=116.430 E(VDW )=1108.434 E(ELEC)=-18243.565 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=51.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.575 E(kin)=24.973 temperature=2.082 | | Etotal =78.261 grad(E)=0.338 E(BOND)=18.182 E(ANGL)=16.364 | | E(DIHE)=5.460 E(IMPR)=4.659 E(VDW )=35.991 E(ELEC)=77.480 | | E(HARM)=0.000 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=3.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.02239 -0.00520 -0.00642 ang. mom. [amu A/ps] : -14406.30775 13087.59998 -58613.12703 kin. ener. [Kcal/mol] : 0.13696 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-12838.011 E(kin)=885.565 temperature=73.811 | | Etotal =-13723.576 grad(E)=15.693 E(BOND)=777.273 E(ANGL)=478.809 | | E(DIHE)=2025.783 E(IMPR)=114.494 E(VDW )=1134.688 E(ELEC)=-18307.392 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=48.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13147.438 E(kin)=908.413 temperature=75.716 | | Etotal =-14055.851 grad(E)=13.696 E(BOND)=693.161 E(ANGL)=409.566 | | E(DIHE)=2018.508 E(IMPR)=101.101 E(VDW )=1173.271 E(ELEC)=-18506.451 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=51.686 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13035.585 E(kin)=937.767 temperature=78.162 | | Etotal =-13973.352 grad(E)=14.004 E(BOND)=703.544 E(ANGL)=421.932 | | E(DIHE)=2019.596 E(IMPR)=102.955 E(VDW )=1106.803 E(ELEC)=-18381.079 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=48.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.513 E(kin)=23.369 temperature=1.948 | | Etotal =81.772 grad(E)=0.478 E(BOND)=18.594 E(ANGL)=19.482 | | E(DIHE)=2.344 E(IMPR)=3.958 E(VDW )=26.318 E(ELEC)=63.040 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13188.784 E(kin)=901.902 temperature=75.173 | | Etotal =-14090.686 grad(E)=13.438 E(BOND)=713.326 E(ANGL)=396.578 | | E(DIHE)=2019.810 E(IMPR)=97.083 E(VDW )=1213.090 E(ELEC)=-18583.727 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=48.421 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13174.290 E(kin)=904.722 temperature=75.408 | | Etotal =-14079.012 grad(E)=13.514 E(BOND)=688.524 E(ANGL)=402.688 | | E(DIHE)=2020.243 E(IMPR)=99.867 E(VDW )=1194.619 E(ELEC)=-18534.907 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=46.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.755 E(kin)=9.458 temperature=0.788 | | Etotal =12.461 grad(E)=0.252 E(BOND)=15.647 E(ANGL)=8.340 | | E(DIHE)=3.237 E(IMPR)=3.953 E(VDW )=16.101 E(ELEC)=26.491 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=1.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13104.938 E(kin)=921.244 temperature=76.785 | | Etotal =-14026.182 grad(E)=13.759 E(BOND)=696.034 E(ANGL)=412.310 | | E(DIHE)=2019.920 E(IMPR)=101.411 E(VDW )=1150.711 E(ELEC)=-18457.993 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=47.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.590 E(kin)=24.306 temperature=2.026 | | Etotal =78.816 grad(E)=0.454 E(BOND)=18.753 E(ANGL)=17.808 | | E(DIHE)=2.844 E(IMPR)=4.246 E(VDW )=49.029 E(ELEC)=90.849 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=2.490 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13179.771 E(kin)=912.489 temperature=76.056 | | Etotal =-14092.260 grad(E)=13.315 E(BOND)=685.454 E(ANGL)=400.335 | | E(DIHE)=2020.711 E(IMPR)=92.469 E(VDW )=1132.167 E(ELEC)=-18474.585 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=47.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13192.895 E(kin)=898.836 temperature=74.918 | | Etotal =-14091.731 grad(E)=13.444 E(BOND)=688.054 E(ANGL)=402.577 | | E(DIHE)=2020.680 E(IMPR)=96.969 E(VDW )=1163.606 E(ELEC)=-18515.936 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=48.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.316 E(kin)=8.589 temperature=0.716 | | Etotal =10.991 grad(E)=0.170 E(BOND)=14.110 E(ANGL)=6.778 | | E(DIHE)=2.194 E(IMPR)=3.233 E(VDW )=34.398 E(ELEC)=41.663 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=1.813 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13134.257 E(kin)=913.775 temperature=76.163 | | Etotal =-14048.032 grad(E)=13.654 E(BOND)=693.374 E(ANGL)=409.066 | | E(DIHE)=2020.173 E(IMPR)=99.930 E(VDW )=1155.010 E(ELEC)=-18477.307 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=47.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.623 E(kin)=23.022 temperature=1.919 | | Etotal =71.669 grad(E)=0.411 E(BOND)=17.747 E(ANGL)=15.741 | | E(DIHE)=2.670 E(IMPR)=4.459 E(VDW )=45.099 E(ELEC)=82.626 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=2.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13198.871 E(kin)=897.438 temperature=74.801 | | Etotal =-14096.309 grad(E)=13.442 E(BOND)=693.195 E(ANGL)=400.898 | | E(DIHE)=2022.655 E(IMPR)=102.420 E(VDW )=1160.006 E(ELEC)=-18532.624 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=53.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13188.992 E(kin)=901.914 temperature=75.174 | | Etotal =-14090.906 grad(E)=13.471 E(BOND)=686.827 E(ANGL)=403.206 | | E(DIHE)=2022.378 E(IMPR)=100.250 E(VDW )=1145.548 E(ELEC)=-18499.524 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=47.062 | | 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)=4.803 E(kin)=5.819 temperature=0.485 | | Etotal =7.524 grad(E)=0.126 E(BOND)=13.843 E(ANGL)=8.067 | | E(DIHE)=3.090 E(IMPR)=3.638 E(VDW )=9.521 E(ELEC)=21.417 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=2.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13147.941 E(kin)=910.810 temperature=75.916 | | Etotal =-14058.750 grad(E)=13.608 E(BOND)=691.737 E(ANGL)=407.601 | | E(DIHE)=2020.724 E(IMPR)=100.010 E(VDW )=1152.644 E(ELEC)=-18482.861 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=47.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.018 E(kin)=20.793 temperature=1.733 | | Etotal =64.893 grad(E)=0.370 E(BOND)=17.093 E(ANGL)=14.441 | | E(DIHE)=2.940 E(IMPR)=4.271 E(VDW )=39.559 E(ELEC)=72.990 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=2.396 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.00239 -0.00352 0.01213 ang. mom. [amu A/ps] : -6298.36806 109951.06172 -39727.72608 kin. ener. [Kcal/mol] : 0.03974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-13494.225 E(kin)=602.084 temperature=50.183 | | Etotal =-14096.309 grad(E)=13.442 E(BOND)=693.195 E(ANGL)=400.898 | | E(DIHE)=2022.655 E(IMPR)=102.420 E(VDW )=1160.006 E(ELEC)=-18532.624 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=53.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13808.971 E(kin)=616.789 temperature=51.409 | | Etotal =-14425.760 grad(E)=10.925 E(BOND)=619.068 E(ANGL)=334.123 | | E(DIHE)=2018.775 E(IMPR)=81.939 E(VDW )=1146.722 E(ELEC)=-18676.600 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=47.309 | | 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)=-13692.316 E(kin)=638.299 temperature=53.202 | | Etotal =-14330.616 grad(E)=11.593 E(BOND)=630.024 E(ANGL)=352.522 | | E(DIHE)=2018.489 E(IMPR)=90.448 E(VDW )=1144.098 E(ELEC)=-18616.603 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=47.201 | | 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 50 steps ----------------------- | E(kin)+E(total)=96.243 E(kin)=21.289 temperature=1.774 | | Etotal =79.845 grad(E)=0.505 E(BOND)=16.606 E(ANGL)=17.184 | | E(DIHE)=2.840 E(IMPR)=4.798 E(VDW )=9.671 E(ELEC)=45.783 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=2.118 | | 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 543019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13851.517 E(kin)=597.679 temperature=49.816 | | Etotal =-14449.196 grad(E)=10.885 E(BOND)=632.176 E(ANGL)=328.633 | | E(DIHE)=2017.031 E(IMPR)=81.798 E(VDW )=1249.779 E(ELEC)=-18808.412 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=45.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13830.868 E(kin)=604.597 temperature=50.393 | | Etotal =-14435.465 grad(E)=10.994 E(BOND)=618.247 E(ANGL)=336.009 | | E(DIHE)=2016.433 E(IMPR)=85.122 E(VDW )=1210.802 E(ELEC)=-18751.059 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=46.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.502 E(kin)=7.774 temperature=0.648 | | Etotal =14.538 grad(E)=0.210 E(BOND)=13.556 E(ANGL)=6.062 | | E(DIHE)=2.331 E(IMPR)=2.079 E(VDW )=38.009 E(ELEC)=49.617 | | E(HARM)=0.000 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=1.768 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13761.592 E(kin)=621.448 temperature=51.797 | | Etotal =-14383.040 grad(E)=11.293 E(BOND)=624.135 E(ANGL)=344.266 | | E(DIHE)=2017.461 E(IMPR)=87.785 E(VDW )=1177.450 E(ELEC)=-18683.831 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=46.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.513 E(kin)=23.255 temperature=1.938 | | Etotal =77.728 grad(E)=0.489 E(BOND)=16.262 E(ANGL)=15.304 | | E(DIHE)=2.794 E(IMPR)=4.557 E(VDW )=43.376 E(ELEC)=82.453 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=2.021 | | 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 543768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13854.130 E(kin)=599.830 temperature=49.996 | | Etotal =-14453.960 grad(E)=10.784 E(BOND)=609.771 E(ANGL)=337.883 | | E(DIHE)=2010.726 E(IMPR)=84.096 E(VDW )=1202.558 E(ELEC)=-18751.606 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=49.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13854.264 E(kin)=600.255 temperature=50.031 | | Etotal =-14454.519 grad(E)=10.898 E(BOND)=614.911 E(ANGL)=332.415 | | E(DIHE)=2012.050 E(IMPR)=83.633 E(VDW )=1219.022 E(ELEC)=-18767.113 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=47.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.642 E(kin)=6.503 temperature=0.542 | | Etotal =6.306 grad(E)=0.153 E(BOND)=12.848 E(ANGL)=5.438 | | E(DIHE)=2.280 E(IMPR)=2.719 E(VDW )=20.515 E(ELEC)=25.458 | | E(HARM)=0.000 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=1.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13792.483 E(kin)=614.384 temperature=51.209 | | Etotal =-14406.866 grad(E)=11.162 E(BOND)=621.060 E(ANGL)=340.315 | | E(DIHE)=2015.658 E(IMPR)=86.401 E(VDW )=1191.307 E(ELEC)=-18711.592 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=46.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.821 E(kin)=21.782 temperature=1.815 | | Etotal =71.947 grad(E)=0.449 E(BOND)=15.819 E(ANGL)=14.043 | | E(DIHE)=3.666 E(IMPR)=4.487 E(VDW )=42.174 E(ELEC)=79.308 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=1.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13835.893 E(kin)=582.372 temperature=48.540 | | Etotal =-14418.265 grad(E)=11.285 E(BOND)=644.253 E(ANGL)=342.462 | | E(DIHE)=2018.134 E(IMPR)=87.321 E(VDW )=1228.961 E(ELEC)=-18784.755 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=43.372 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13846.923 E(kin)=597.507 temperature=49.802 | | Etotal =-14444.430 grad(E)=10.947 E(BOND)=619.889 E(ANGL)=337.067 | | E(DIHE)=2014.616 E(IMPR)=84.622 E(VDW )=1201.542 E(ELEC)=-18751.732 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=46.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.118 E(kin)=5.350 temperature=0.446 | | Etotal =7.644 grad(E)=0.134 E(BOND)=12.881 E(ANGL)=7.516 | | E(DIHE)=2.797 E(IMPR)=2.733 E(VDW )=10.540 E(ELEC)=14.934 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=3.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13806.093 E(kin)=610.164 temperature=50.857 | | Etotal =-14416.257 grad(E)=11.108 E(BOND)=620.768 E(ANGL)=339.503 | | E(DIHE)=2015.397 E(IMPR)=85.956 E(VDW )=1193.866 E(ELEC)=-18721.627 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=46.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.136 E(kin)=20.406 temperature=1.701 | | Etotal =64.509 grad(E)=0.406 E(BOND)=15.146 E(ANGL)=12.806 | | E(DIHE)=3.499 E(IMPR)=4.191 E(VDW )=37.167 E(ELEC)=71.240 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=2.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 velocity [A/ps] : 0.01009 0.00239 -0.00675 ang. mom. [amu A/ps] : 9738.97728 17889.63448 18870.36050 kin. ener. [Kcal/mol] : 0.03681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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)=-14113.031 E(kin)=305.235 temperature=25.441 | | Etotal =-14418.265 grad(E)=11.285 E(BOND)=644.253 E(ANGL)=342.462 | | E(DIHE)=2018.134 E(IMPR)=87.321 E(VDW )=1228.961 E(ELEC)=-18784.755 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=43.372 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14453.056 E(kin)=311.279 temperature=25.945 | | Etotal =-14764.335 grad(E)=7.706 E(BOND)=551.388 E(ANGL)=282.575 | | E(DIHE)=2003.918 E(IMPR)=69.342 E(VDW )=1222.271 E(ELEC)=-18940.272 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=43.822 | | 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)=-14332.081 E(kin)=341.221 temperature=28.441 | | Etotal =-14673.301 grad(E)=8.472 E(BOND)=560.797 E(ANGL)=289.088 | | E(DIHE)=2009.611 E(IMPR)=73.654 E(VDW )=1203.312 E(ELEC)=-18857.862 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=44.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.679 E(kin)=23.817 temperature=1.985 | | Etotal =83.928 grad(E)=0.723 E(BOND)=16.656 E(ANGL)=14.756 | | E(DIHE)=3.926 E(IMPR)=2.515 E(VDW )=11.323 E(ELEC)=49.973 | | E(HARM)=0.000 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=1.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14493.065 E(kin)=299.914 temperature=24.998 | | Etotal =-14792.980 grad(E)=7.411 E(BOND)=556.430 E(ANGL)=265.302 | | E(DIHE)=2009.495 E(IMPR)=69.302 E(VDW )=1286.673 E(ELEC)=-19028.342 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=44.431 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14475.844 E(kin)=304.486 temperature=25.379 | | Etotal =-14780.331 grad(E)=7.623 E(BOND)=549.491 E(ANGL)=270.264 | | E(DIHE)=2005.805 E(IMPR)=69.545 E(VDW )=1266.460 E(ELEC)=-18989.779 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=45.056 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.577 E(kin)=5.577 temperature=0.465 | | Etotal =10.890 grad(E)=0.224 E(BOND)=7.969 E(ANGL)=4.645 | | E(DIHE)=1.798 E(IMPR)=1.798 E(VDW )=19.718 E(ELEC)=30.645 | | E(HARM)=0.000 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=0.964 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14403.962 E(kin)=322.854 temperature=26.910 | | Etotal =-14726.816 grad(E)=8.047 E(BOND)=555.144 E(ANGL)=279.676 | | E(DIHE)=2007.708 E(IMPR)=71.600 E(VDW )=1234.886 E(ELEC)=-18923.820 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=44.966 | | 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 100 steps ----------------------- | E(kin)+E(total)=102.945 E(kin)=25.230 temperature=2.103 | | Etotal =80.281 grad(E)=0.683 E(BOND)=14.227 E(ANGL)=14.430 | | E(DIHE)=3.598 E(IMPR)=3.000 E(VDW )=35.432 E(ELEC)=77.902 | | E(HARM)=0.000 E(CDIH)=0.469 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 | ------------------------------------------------------------------------------- NBONDS: found 546196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14491.399 E(kin)=303.954 temperature=25.334 | | Etotal =-14795.353 grad(E)=7.386 E(BOND)=543.800 E(ANGL)=263.007 | | E(DIHE)=2011.348 E(IMPR)=65.589 E(VDW )=1249.386 E(ELEC)=-18974.773 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=42.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14492.039 E(kin)=299.872 temperature=24.994 | | Etotal =-14791.911 grad(E)=7.520 E(BOND)=546.063 E(ANGL)=266.405 | | E(DIHE)=2009.483 E(IMPR)=68.485 E(VDW )=1266.901 E(ELEC)=-18996.348 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=44.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.590 E(kin)=4.059 temperature=0.338 | | Etotal =4.230 grad(E)=0.146 E(BOND)=6.197 E(ANGL)=3.280 | | E(DIHE)=1.909 E(IMPR)=1.609 E(VDW )=13.306 E(ELEC)=16.437 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=0.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14433.321 E(kin)=315.193 temperature=26.271 | | Etotal =-14748.514 grad(E)=7.872 E(BOND)=552.117 E(ANGL)=275.252 | | E(DIHE)=2008.299 E(IMPR)=70.561 E(VDW )=1245.558 E(ELEC)=-18947.996 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=44.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.754 E(kin)=23.393 temperature=1.950 | | Etotal =72.417 grad(E)=0.616 E(BOND)=12.887 E(ANGL)=13.474 | | E(DIHE)=3.247 E(IMPR)=3.003 E(VDW )=33.522 E(ELEC)=72.834 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=1.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 546935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14476.242 E(kin)=291.941 temperature=24.333 | | Etotal =-14768.183 grad(E)=7.891 E(BOND)=557.016 E(ANGL)=275.865 | | E(DIHE)=2014.625 E(IMPR)=71.071 E(VDW )=1236.111 E(ELEC)=-18970.637 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=45.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14484.602 E(kin)=298.002 temperature=24.838 | | Etotal =-14782.605 grad(E)=7.572 E(BOND)=545.749 E(ANGL)=270.441 | | E(DIHE)=2012.932 E(IMPR)=68.920 E(VDW )=1239.908 E(ELEC)=-18967.783 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=44.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.625 E(kin)=3.113 temperature=0.259 | | Etotal =5.825 grad(E)=0.137 E(BOND)=6.124 E(ANGL)=4.871 | | E(DIHE)=2.256 E(IMPR)=1.659 E(VDW )=4.661 E(ELEC)=5.703 | | E(HARM)=0.000 E(CDIH)=0.338 E(NCS )=0.000 E(NOE )=1.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14446.141 E(kin)=310.895 temperature=25.913 | | Etotal =-14757.037 grad(E)=7.797 E(BOND)=550.525 E(ANGL)=274.049 | | E(DIHE)=2009.458 E(IMPR)=70.151 E(VDW )=1244.145 E(ELEC)=-18952.943 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=44.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.207 E(kin)=21.639 temperature=1.804 | | Etotal =64.495 grad(E)=0.554 E(BOND)=11.897 E(ANGL)=12.101 | | E(DIHE)=3.634 E(IMPR)=2.821 E(VDW )=29.227 E(ELEC)=63.720 | | E(HARM)=0.000 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=1.551 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.92498 -15.07911 -2.51031 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= 12075 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14768.183 grad(E)=7.891 E(BOND)=557.016 E(ANGL)=275.865 | | E(DIHE)=2014.625 E(IMPR)=71.071 E(VDW )=1236.111 E(ELEC)=-18970.637 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=45.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14775.905 grad(E)=7.556 E(BOND)=553.174 E(ANGL)=272.722 | | E(DIHE)=2014.556 E(IMPR)=70.445 E(VDW )=1236.054 E(ELEC)=-18970.609 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=45.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14830.255 grad(E)=4.838 E(BOND)=524.921 E(ANGL)=251.573 | | E(DIHE)=2013.996 E(IMPR)=66.237 E(VDW )=1235.659 E(ELEC)=-18970.364 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=45.052 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14860.657 grad(E)=4.018 E(BOND)=503.937 E(ANGL)=243.903 | | E(DIHE)=2013.362 E(IMPR)=64.707 E(VDW )=1235.461 E(ELEC)=-18970.009 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=44.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14882.883 grad(E)=4.965 E(BOND)=487.716 E(ANGL)=238.297 | | E(DIHE)=2012.542 E(IMPR)=66.981 E(VDW )=1234.693 E(ELEC)=-18970.548 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=44.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14883.001 grad(E)=4.621 E(BOND)=488.411 E(ANGL)=238.560 | | E(DIHE)=2012.592 E(IMPR)=65.742 E(VDW )=1234.736 E(ELEC)=-18970.511 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=44.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14905.196 grad(E)=2.454 E(BOND)=481.850 E(ANGL)=233.337 | | E(DIHE)=2012.047 E(IMPR)=59.020 E(VDW )=1233.891 E(ELEC)=-18972.204 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=44.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14905.197 grad(E)=2.437 E(BOND)=481.838 E(ANGL)=233.346 | | E(DIHE)=2012.051 E(IMPR)=58.999 E(VDW )=1233.895 E(ELEC)=-18972.192 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=44.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14913.827 grad(E)=1.949 E(BOND)=479.100 E(ANGL)=230.881 | | E(DIHE)=2012.030 E(IMPR)=57.868 E(VDW )=1233.169 E(ELEC)=-18973.610 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=43.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-14915.460 grad(E)=2.807 E(BOND)=478.164 E(ANGL)=229.781 | | E(DIHE)=2012.058 E(IMPR)=59.684 E(VDW )=1232.721 E(ELEC)=-18974.552 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=43.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14926.931 grad(E)=2.386 E(BOND)=475.685 E(ANGL)=226.164 | | E(DIHE)=2012.006 E(IMPR)=58.623 E(VDW )=1231.582 E(ELEC)=-18977.520 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=43.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14927.095 grad(E)=2.679 E(BOND)=475.715 E(ANGL)=225.873 | | E(DIHE)=2012.005 E(IMPR)=59.264 E(VDW )=1231.449 E(ELEC)=-18977.919 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=43.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-14938.909 grad(E)=1.903 E(BOND)=474.170 E(ANGL)=223.497 | | E(DIHE)=2012.101 E(IMPR)=57.291 E(VDW )=1230.619 E(ELEC)=-18982.607 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=43.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14939.068 grad(E)=2.121 E(BOND)=474.342 E(ANGL)=223.456 | | E(DIHE)=2012.127 E(IMPR)=57.708 E(VDW )=1230.541 E(ELEC)=-18983.214 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=43.175 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14948.880 grad(E)=1.960 E(BOND)=473.699 E(ANGL)=222.291 | | E(DIHE)=2011.712 E(IMPR)=57.538 E(VDW )=1229.609 E(ELEC)=-18989.222 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=42.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14949.904 grad(E)=2.668 E(BOND)=474.471 E(ANGL)=222.365 | | E(DIHE)=2011.581 E(IMPR)=58.960 E(VDW )=1229.288 E(ELEC)=-18991.880 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=42.686 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-14958.590 grad(E)=3.376 E(BOND)=476.081 E(ANGL)=221.900 | | E(DIHE)=2011.634 E(IMPR)=60.831 E(VDW )=1228.269 E(ELEC)=-19002.199 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=42.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14958.947 grad(E)=2.782 E(BOND)=475.523 E(ANGL)=221.739 | | E(DIHE)=2011.619 E(IMPR)=59.327 E(VDW )=1228.390 E(ELEC)=-19000.494 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=42.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14969.180 grad(E)=1.924 E(BOND)=476.388 E(ANGL)=221.606 | | E(DIHE)=2012.006 E(IMPR)=58.070 E(VDW )=1227.696 E(ELEC)=-19009.677 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=41.895 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14969.361 grad(E)=2.176 E(BOND)=476.871 E(ANGL)=221.835 | | E(DIHE)=2012.080 E(IMPR)=58.576 E(VDW )=1227.639 E(ELEC)=-19011.069 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=41.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14977.989 grad(E)=1.378 E(BOND)=477.382 E(ANGL)=220.567 | | E(DIHE)=2012.146 E(IMPR)=57.399 E(VDW )=1226.936 E(ELEC)=-19016.901 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=41.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-14979.220 grad(E)=1.767 E(BOND)=479.023 E(ANGL)=220.443 | | E(DIHE)=2012.201 E(IMPR)=58.093 E(VDW )=1226.689 E(ELEC)=-19020.082 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=41.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14983.973 grad(E)=2.356 E(BOND)=480.275 E(ANGL)=218.870 | | E(DIHE)=2012.019 E(IMPR)=58.500 E(VDW )=1226.071 E(ELEC)=-19024.045 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=41.733 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-14984.345 grad(E)=1.817 E(BOND)=479.654 E(ANGL)=218.987 | | E(DIHE)=2012.048 E(IMPR)=57.659 E(VDW )=1226.169 E(ELEC)=-19023.205 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=41.713 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-14988.971 grad(E)=2.053 E(BOND)=479.770 E(ANGL)=217.657 | | E(DIHE)=2011.879 E(IMPR)=58.152 E(VDW )=1225.500 E(ELEC)=-19026.377 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=41.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14989.015 grad(E)=1.864 E(BOND)=479.668 E(ANGL)=217.717 | | E(DIHE)=2011.891 E(IMPR)=57.820 E(VDW )=1225.549 E(ELEC)=-19026.097 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=41.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-14995.223 grad(E)=1.508 E(BOND)=478.276 E(ANGL)=217.106 | | E(DIHE)=2012.164 E(IMPR)=57.020 E(VDW )=1224.949 E(ELEC)=-19029.370 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=42.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-14995.980 grad(E)=2.053 E(BOND)=478.212 E(ANGL)=217.229 | | E(DIHE)=2012.324 E(IMPR)=57.743 E(VDW )=1224.743 E(ELEC)=-19030.977 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=42.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-15000.505 grad(E)=2.628 E(BOND)=476.935 E(ANGL)=217.623 | | E(DIHE)=2012.640 E(IMPR)=58.632 E(VDW )=1224.560 E(ELEC)=-19035.800 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=42.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-15001.138 grad(E)=1.871 E(BOND)=476.897 E(ANGL)=217.306 | | E(DIHE)=2012.548 E(IMPR)=57.255 E(VDW )=1224.553 E(ELEC)=-19034.551 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=42.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-15005.402 grad(E)=1.425 E(BOND)=475.870 E(ANGL)=217.350 | | E(DIHE)=2012.361 E(IMPR)=56.874 E(VDW )=1224.522 E(ELEC)=-19037.213 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=42.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15005.402 grad(E)=1.421 E(BOND)=475.870 E(ANGL)=217.348 | | E(DIHE)=2012.361 E(IMPR)=56.868 E(VDW )=1224.522 E(ELEC)=-19037.206 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=42.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-15008.823 grad(E)=1.001 E(BOND)=475.056 E(ANGL)=216.650 | | E(DIHE)=2012.161 E(IMPR)=56.503 E(VDW )=1224.363 E(ELEC)=-19038.399 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=42.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-15009.434 grad(E)=1.366 E(BOND)=474.992 E(ANGL)=216.473 | | E(DIHE)=2012.058 E(IMPR)=57.036 E(VDW )=1224.303 E(ELEC)=-19039.158 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=42.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-15014.284 grad(E)=1.302 E(BOND)=474.158 E(ANGL)=214.841 | | E(DIHE)=2012.051 E(IMPR)=57.231 E(VDW )=1224.294 E(ELEC)=-19041.880 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=42.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-15014.774 grad(E)=1.770 E(BOND)=474.311 E(ANGL)=214.511 | | E(DIHE)=2012.063 E(IMPR)=57.931 E(VDW )=1224.353 E(ELEC)=-19043.056 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=42.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-15015.943 grad(E)=3.100 E(BOND)=475.720 E(ANGL)=214.100 | | E(DIHE)=2012.251 E(IMPR)=60.826 E(VDW )=1224.714 E(ELEC)=-19048.811 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=42.652 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-15017.773 grad(E)=1.559 E(BOND)=474.792 E(ANGL)=214.068 | | E(DIHE)=2012.159 E(IMPR)=57.815 E(VDW )=1224.502 E(ELEC)=-19046.295 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=42.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15021.271 grad(E)=1.028 E(BOND)=475.219 E(ANGL)=213.676 | | E(DIHE)=2012.189 E(IMPR)=57.380 E(VDW )=1224.620 E(ELEC)=-19049.531 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=42.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-15022.456 grad(E)=1.336 E(BOND)=476.503 E(ANGL)=213.817 | | E(DIHE)=2012.238 E(IMPR)=57.740 E(VDW )=1224.834 E(ELEC)=-19052.791 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=42.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-15025.929 grad(E)=1.509 E(BOND)=476.715 E(ANGL)=213.262 | | E(DIHE)=2011.928 E(IMPR)=57.998 E(VDW )=1225.198 E(ELEC)=-19056.429 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=42.828 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-15025.930 grad(E)=1.528 E(BOND)=476.729 E(ANGL)=213.263 | | E(DIHE)=2011.925 E(IMPR)=58.024 E(VDW )=1225.204 E(ELEC)=-19056.474 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=42.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-15028.716 grad(E)=1.526 E(BOND)=477.375 E(ANGL)=212.739 | | E(DIHE)=2011.992 E(IMPR)=57.480 E(VDW )=1225.755 E(ELEC)=-19059.601 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=42.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15028.829 grad(E)=1.248 E(BOND)=477.129 E(ANGL)=212.748 | | E(DIHE)=2011.977 E(IMPR)=57.240 E(VDW )=1225.648 E(ELEC)=-19059.087 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=42.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-15031.550 grad(E)=0.865 E(BOND)=477.245 E(ANGL)=212.255 | | E(DIHE)=2011.786 E(IMPR)=56.811 E(VDW )=1225.955 E(ELEC)=-19061.006 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=42.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-15032.108 grad(E)=1.179 E(BOND)=477.761 E(ANGL)=212.167 | | E(DIHE)=2011.671 E(IMPR)=57.077 E(VDW )=1226.219 E(ELEC)=-19062.345 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=42.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-15034.820 grad(E)=1.443 E(BOND)=478.515 E(ANGL)=212.419 | | E(DIHE)=2010.988 E(IMPR)=57.311 E(VDW )=1226.678 E(ELEC)=-19066.033 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=42.714 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-15034.836 grad(E)=1.338 E(BOND)=478.410 E(ANGL)=212.366 | | E(DIHE)=2011.034 E(IMPR)=57.183 E(VDW )=1226.639 E(ELEC)=-19065.771 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=42.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-15036.890 grad(E)=1.744 E(BOND)=478.462 E(ANGL)=212.699 | | E(DIHE)=2010.706 E(IMPR)=57.597 E(VDW )=1227.007 E(ELEC)=-19068.710 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=42.737 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-15037.023 grad(E)=1.374 E(BOND)=478.360 E(ANGL)=212.569 | | E(DIHE)=2010.769 E(IMPR)=57.155 E(VDW )=1226.919 E(ELEC)=-19068.130 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=42.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15039.726 grad(E)=0.904 E(BOND)=477.599 E(ANGL)=212.415 | | E(DIHE)=2010.782 E(IMPR)=56.560 E(VDW )=1227.294 E(ELEC)=-19069.695 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=42.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-15039.884 grad(E)=1.105 E(BOND)=477.547 E(ANGL)=212.482 | | E(DIHE)=2010.794 E(IMPR)=56.711 E(VDW )=1227.434 E(ELEC)=-19070.174 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=42.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-15042.174 grad(E)=0.842 E(BOND)=476.258 E(ANGL)=212.217 | | E(DIHE)=2010.654 E(IMPR)=56.510 E(VDW )=1228.048 E(ELEC)=-19071.028 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=42.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-15042.317 grad(E)=1.053 E(BOND)=476.026 E(ANGL)=212.255 | | E(DIHE)=2010.616 E(IMPR)=56.695 E(VDW )=1228.264 E(ELEC)=-19071.300 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=42.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-15043.037 grad(E)=1.790 E(BOND)=475.658 E(ANGL)=212.184 | | E(DIHE)=2010.207 E(IMPR)=58.080 E(VDW )=1229.345 E(ELEC)=-19073.595 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=42.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-15043.638 grad(E)=0.982 E(BOND)=475.650 E(ANGL)=212.117 | | E(DIHE)=2010.367 E(IMPR)=56.909 E(VDW )=1228.894 E(ELEC)=-19072.672 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=42.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-15045.179 grad(E)=0.693 E(BOND)=475.754 E(ANGL)=211.894 | | E(DIHE)=2010.294 E(IMPR)=56.771 E(VDW )=1229.576 E(ELEC)=-19074.593 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=42.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-15045.383 grad(E)=0.920 E(BOND)=475.993 E(ANGL)=211.897 | | E(DIHE)=2010.264 E(IMPR)=56.960 E(VDW )=1229.944 E(ELEC)=-19075.588 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=42.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-15047.063 grad(E)=1.117 E(BOND)=476.128 E(ANGL)=211.724 | | E(DIHE)=2010.270 E(IMPR)=57.120 E(VDW )=1231.029 E(ELEC)=-19078.360 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=42.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-15047.080 grad(E)=1.237 E(BOND)=476.181 E(ANGL)=211.733 | | E(DIHE)=2010.271 E(IMPR)=57.233 E(VDW )=1231.154 E(ELEC)=-19078.667 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=42.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-15048.722 grad(E)=0.962 E(BOND)=476.526 E(ANGL)=211.457 | | E(DIHE)=2010.184 E(IMPR)=57.181 E(VDW )=1232.496 E(ELEC)=-19081.447 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=42.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-15048.724 grad(E)=0.932 E(BOND)=476.505 E(ANGL)=211.458 | | E(DIHE)=2010.186 E(IMPR)=57.151 E(VDW )=1232.453 E(ELEC)=-19081.361 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=42.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-15050.134 grad(E)=0.631 E(BOND)=476.384 E(ANGL)=211.060 | | E(DIHE)=2010.086 E(IMPR)=56.809 E(VDW )=1233.243 E(ELEC)=-19082.606 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=42.467 | | 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= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-15050.652 grad(E)=0.839 E(BOND)=476.615 E(ANGL)=210.868 | | E(DIHE)=2009.993 E(IMPR)=56.772 E(VDW )=1234.128 E(ELEC)=-19083.944 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=42.457 | | 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= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-15052.215 grad(E)=0.937 E(BOND)=477.340 E(ANGL)=210.757 | | E(DIHE)=2010.076 E(IMPR)=56.668 E(VDW )=1235.386 E(ELEC)=-19087.360 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=42.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-15052.215 grad(E)=0.935 E(BOND)=477.336 E(ANGL)=210.757 | | E(DIHE)=2010.076 E(IMPR)=56.667 E(VDW )=1235.382 E(ELEC)=-19087.350 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=42.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-15053.604 grad(E)=1.086 E(BOND)=478.085 E(ANGL)=210.575 | | E(DIHE)=2010.288 E(IMPR)=56.522 E(VDW )=1236.862 E(ELEC)=-19090.796 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=42.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-15053.621 grad(E)=0.973 E(BOND)=477.976 E(ANGL)=210.569 | | E(DIHE)=2010.265 E(IMPR)=56.446 E(VDW )=1236.709 E(ELEC)=-19090.452 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=42.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-15054.919 grad(E)=0.951 E(BOND)=478.157 E(ANGL)=209.954 | | E(DIHE)=2010.248 E(IMPR)=56.708 E(VDW )=1238.187 E(ELEC)=-19093.014 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=42.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15054.927 grad(E)=0.879 E(BOND)=478.123 E(ANGL)=209.985 | | E(DIHE)=2010.248 E(IMPR)=56.628 E(VDW )=1238.078 E(ELEC)=-19092.830 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=42.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-15056.195 grad(E)=0.771 E(BOND)=477.714 E(ANGL)=209.382 | | E(DIHE)=2010.277 E(IMPR)=56.713 E(VDW )=1239.167 E(ELEC)=-19094.331 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=42.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-15056.243 grad(E)=0.932 E(BOND)=477.684 E(ANGL)=209.283 | | E(DIHE)=2010.286 E(IMPR)=56.863 E(VDW )=1239.434 E(ELEC)=-19094.690 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=42.402 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-15057.130 grad(E)=1.190 E(BOND)=477.317 E(ANGL)=208.971 | | E(DIHE)=2010.309 E(IMPR)=57.131 E(VDW )=1240.907 E(ELEC)=-19096.692 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=42.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-15057.236 grad(E)=0.867 E(BOND)=477.353 E(ANGL)=209.014 | | E(DIHE)=2010.301 E(IMPR)=56.841 E(VDW )=1240.537 E(ELEC)=-19096.200 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=42.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-15058.430 grad(E)=0.559 E(BOND)=477.168 E(ANGL)=209.072 | | E(DIHE)=2010.196 E(IMPR)=56.589 E(VDW )=1241.559 E(ELEC)=-19097.904 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=42.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-15058.649 grad(E)=0.729 E(BOND)=477.244 E(ANGL)=209.228 | | E(DIHE)=2010.130 E(IMPR)=56.632 E(VDW )=1242.242 E(ELEC)=-19099.010 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=42.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-15059.860 grad(E)=0.630 E(BOND)=477.199 E(ANGL)=209.562 | | E(DIHE)=2010.025 E(IMPR)=56.400 E(VDW )=1243.549 E(ELEC)=-19101.451 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=42.342 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-15059.916 grad(E)=0.773 E(BOND)=477.269 E(ANGL)=209.708 | | E(DIHE)=2010.000 E(IMPR)=56.451 E(VDW )=1243.905 E(ELEC)=-19102.099 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=42.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-15060.783 grad(E)=1.122 E(BOND)=477.161 E(ANGL)=209.760 | | E(DIHE)=2009.891 E(IMPR)=56.541 E(VDW )=1245.757 E(ELEC)=-19104.771 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=42.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-15060.879 grad(E)=0.832 E(BOND)=477.120 E(ANGL)=209.705 | | E(DIHE)=2009.914 E(IMPR)=56.338 E(VDW )=1245.304 E(ELEC)=-19104.130 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=42.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-15061.707 grad(E)=0.930 E(BOND)=476.967 E(ANGL)=209.621 | | E(DIHE)=2009.915 E(IMPR)=56.289 E(VDW )=1246.657 E(ELEC)=-19106.050 | | E(HARM)=0.000 E(CDIH)=2.499 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-15061.723 grad(E)=0.809 E(BOND)=476.964 E(ANGL)=209.616 | | E(DIHE)=2009.914 E(IMPR)=56.219 E(VDW )=1246.487 E(ELEC)=-19105.814 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=42.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-15062.774 grad(E)=0.555 E(BOND)=477.069 E(ANGL)=209.495 | | E(DIHE)=2009.932 E(IMPR)=56.065 E(VDW )=1247.496 E(ELEC)=-19107.719 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=42.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-15062.885 grad(E)=0.718 E(BOND)=477.220 E(ANGL)=209.515 | | E(DIHE)=2009.944 E(IMPR)=56.156 E(VDW )=1247.959 E(ELEC)=-19108.569 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=42.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-15063.804 grad(E)=0.810 E(BOND)=477.787 E(ANGL)=209.845 | | E(DIHE)=2009.855 E(IMPR)=56.204 E(VDW )=1249.252 E(ELEC)=-19111.645 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=42.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15063.804 grad(E)=0.820 E(BOND)=477.797 E(ANGL)=209.851 | | E(DIHE)=2009.854 E(IMPR)=56.210 E(VDW )=1249.269 E(ELEC)=-19111.683 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=42.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-15064.651 grad(E)=0.708 E(BOND)=478.561 E(ANGL)=210.188 | | E(DIHE)=2009.875 E(IMPR)=55.874 E(VDW )=1250.778 E(ELEC)=-19114.865 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=42.436 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-15064.656 grad(E)=0.653 E(BOND)=478.489 E(ANGL)=210.153 | | E(DIHE)=2009.873 E(IMPR)=55.860 E(VDW )=1250.665 E(ELEC)=-19114.631 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=42.435 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-15065.478 grad(E)=0.457 E(BOND)=478.481 E(ANGL)=209.838 | | E(DIHE)=2009.794 E(IMPR)=55.816 E(VDW )=1251.619 E(ELEC)=-19116.004 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=42.482 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-15065.789 grad(E)=0.633 E(BOND)=478.713 E(ANGL)=209.646 | | E(DIHE)=2009.714 E(IMPR)=55.918 E(VDW )=1252.689 E(ELEC)=-19117.512 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=42.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-15066.601 grad(E)=1.026 E(BOND)=478.548 E(ANGL)=209.371 | | E(DIHE)=2009.545 E(IMPR)=56.316 E(VDW )=1254.575 E(ELEC)=-19120.062 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=42.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-15066.650 grad(E)=0.820 E(BOND)=478.527 E(ANGL)=209.390 | | E(DIHE)=2009.577 E(IMPR)=56.132 E(VDW )=1254.207 E(ELEC)=-19119.573 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=42.623 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-15067.297 grad(E)=0.904 E(BOND)=478.657 E(ANGL)=209.414 | | E(DIHE)=2009.400 E(IMPR)=56.388 E(VDW )=1255.747 E(ELEC)=-19122.014 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=42.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-15067.339 grad(E)=0.705 E(BOND)=478.599 E(ANGL)=209.388 | | E(DIHE)=2009.434 E(IMPR)=56.224 E(VDW )=1255.436 E(ELEC)=-19121.528 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=42.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15068.105 grad(E)=0.485 E(BOND)=478.720 E(ANGL)=209.449 | | E(DIHE)=2009.283 E(IMPR)=56.185 E(VDW )=1256.418 E(ELEC)=-19123.247 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=42.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-15068.357 grad(E)=0.665 E(BOND)=478.988 E(ANGL)=209.617 | | E(DIHE)=2009.139 E(IMPR)=56.363 E(VDW )=1257.409 E(ELEC)=-19124.951 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=42.623 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-15069.196 grad(E)=0.753 E(BOND)=478.940 E(ANGL)=209.616 | | E(DIHE)=2009.232 E(IMPR)=56.124 E(VDW )=1259.209 E(ELEC)=-19127.392 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=42.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-15069.201 grad(E)=0.700 E(BOND)=478.926 E(ANGL)=209.606 | | E(DIHE)=2009.225 E(IMPR)=56.109 E(VDW )=1259.085 E(ELEC)=-19127.227 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=42.554 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-15069.794 grad(E)=0.871 E(BOND)=478.621 E(ANGL)=209.357 | | E(DIHE)=2009.286 E(IMPR)=56.220 E(VDW )=1260.727 E(ELEC)=-19129.065 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=42.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-15069.851 grad(E)=0.652 E(BOND)=478.652 E(ANGL)=209.389 | | E(DIHE)=2009.271 E(IMPR)=56.074 E(VDW )=1260.347 E(ELEC)=-19128.645 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=42.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-15070.572 grad(E)=0.501 E(BOND)=478.390 E(ANGL)=209.140 | | E(DIHE)=2009.258 E(IMPR)=56.017 E(VDW )=1261.428 E(ELEC)=-19129.837 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=42.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-15070.633 grad(E)=0.647 E(BOND)=478.347 E(ANGL)=209.086 | | E(DIHE)=2009.256 E(IMPR)=56.102 E(VDW )=1261.851 E(ELEC)=-19130.297 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=42.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-15071.403 grad(E)=0.754 E(BOND)=478.471 E(ANGL)=209.270 | | E(DIHE)=2009.125 E(IMPR)=56.082 E(VDW )=1263.396 E(ELEC)=-19132.749 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=42.475 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-15071.403 grad(E)=0.757 E(BOND)=478.473 E(ANGL)=209.271 | | E(DIHE)=2009.124 E(IMPR)=56.084 E(VDW )=1263.403 E(ELEC)=-19132.761 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=42.475 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-15071.977 grad(E)=0.832 E(BOND)=478.878 E(ANGL)=209.436 | | E(DIHE)=2009.024 E(IMPR)=56.226 E(VDW )=1265.084 E(ELEC)=-19135.637 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=42.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.017 grad(E)=0.645 E(BOND)=478.767 E(ANGL)=209.384 | | E(DIHE)=2009.043 E(IMPR)=56.095 E(VDW )=1264.740 E(ELEC)=-19135.056 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=42.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-15072.677 grad(E)=0.429 E(BOND)=478.879 E(ANGL)=209.340 | | E(DIHE)=2009.038 E(IMPR)=55.966 E(VDW )=1265.786 E(ELEC)=-19136.714 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=42.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-15072.897 grad(E)=0.561 E(BOND)=479.136 E(ANGL)=209.396 | | E(DIHE)=2009.038 E(IMPR)=56.000 E(VDW )=1266.842 E(ELEC)=-19138.365 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=42.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-15073.709 grad(E)=0.503 E(BOND)=479.269 E(ANGL)=209.261 | | E(DIHE)=2008.917 E(IMPR)=56.036 E(VDW )=1268.234 E(ELEC)=-19140.467 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=42.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-15073.748 grad(E)=0.621 E(BOND)=479.373 E(ANGL)=209.268 | | E(DIHE)=2008.885 E(IMPR)=56.106 E(VDW )=1268.619 E(ELEC)=-19141.039 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=42.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-15073.965 grad(E)=1.216 E(BOND)=479.932 E(ANGL)=209.260 | | E(DIHE)=2008.956 E(IMPR)=56.347 E(VDW )=1270.460 E(ELEC)=-19144.042 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=42.651 | | 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= 112 ------ stepsize= -0.0002 ----------------------- | Etotal =-15074.236 grad(E)=0.645 E(BOND)=479.635 E(ANGL)=209.228 | | E(DIHE)=2008.924 E(IMPR)=55.985 E(VDW )=1269.668 E(ELEC)=-19142.762 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=42.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15074.893 grad(E)=0.458 E(BOND)=479.899 E(ANGL)=209.189 | | E(DIHE)=2008.878 E(IMPR)=55.898 E(VDW )=1270.774 E(ELEC)=-19144.695 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=42.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-15074.984 grad(E)=0.609 E(BOND)=480.125 E(ANGL)=209.223 | | E(DIHE)=2008.856 E(IMPR)=55.956 E(VDW )=1271.373 E(ELEC)=-19145.727 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=42.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-15075.553 grad(E)=0.852 E(BOND)=480.220 E(ANGL)=209.230 | | E(DIHE)=2008.865 E(IMPR)=56.235 E(VDW )=1272.855 E(ELEC)=-19148.175 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=42.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-15075.567 grad(E)=0.736 E(BOND)=480.190 E(ANGL)=209.219 | | E(DIHE)=2008.863 E(IMPR)=56.142 E(VDW )=1272.658 E(ELEC)=-19147.853 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=42.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-15076.253 grad(E)=0.510 E(BOND)=480.114 E(ANGL)=209.225 | | E(DIHE)=2008.875 E(IMPR)=56.057 E(VDW )=1273.964 E(ELEC)=-19149.682 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=42.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-15076.276 grad(E)=0.600 E(BOND)=480.131 E(ANGL)=209.248 | | E(DIHE)=2008.879 E(IMPR)=56.104 E(VDW )=1274.252 E(ELEC)=-19150.079 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=42.708 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-15076.914 grad(E)=0.420 E(BOND)=479.898 E(ANGL)=209.152 | | E(DIHE)=2008.788 E(IMPR)=55.960 E(VDW )=1275.346 E(ELEC)=-19151.261 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=42.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-15077.009 grad(E)=0.561 E(BOND)=479.844 E(ANGL)=209.153 | | E(DIHE)=2008.739 E(IMPR)=55.992 E(VDW )=1275.971 E(ELEC)=-19151.927 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=42.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-15077.664 grad(E)=0.563 E(BOND)=479.811 E(ANGL)=209.270 | | E(DIHE)=2008.612 E(IMPR)=55.885 E(VDW )=1277.502 E(ELEC)=-19153.971 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=42.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15077.665 grad(E)=0.573 E(BOND)=479.814 E(ANGL)=209.274 | | E(DIHE)=2008.610 E(IMPR)=55.889 E(VDW )=1277.531 E(ELEC)=-19154.010 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=42.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-15078.204 grad(E)=0.797 E(BOND)=480.094 E(ANGL)=209.355 | | E(DIHE)=2008.529 E(IMPR)=56.067 E(VDW )=1279.143 E(ELEC)=-19156.519 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=42.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15078.221 grad(E)=0.672 E(BOND)=480.029 E(ANGL)=209.328 | | E(DIHE)=2008.541 E(IMPR)=55.985 E(VDW )=1278.899 E(ELEC)=-19156.142 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=42.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-15078.753 grad(E)=0.598 E(BOND)=480.326 E(ANGL)=209.430 | | E(DIHE)=2008.432 E(IMPR)=55.935 E(VDW )=1280.257 E(ELEC)=-19158.193 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=42.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15078.754 grad(E)=0.572 E(BOND)=480.308 E(ANGL)=209.422 | | E(DIHE)=2008.436 E(IMPR)=55.923 E(VDW )=1280.198 E(ELEC)=-19158.106 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=42.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15079.296 grad(E)=0.446 E(BOND)=480.271 E(ANGL)=209.264 | | E(DIHE)=2008.387 E(IMPR)=55.913 E(VDW )=1281.055 E(ELEC)=-19159.239 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=42.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-15079.391 grad(E)=0.631 E(BOND)=480.320 E(ANGL)=209.209 | | E(DIHE)=2008.358 E(IMPR)=56.020 E(VDW )=1281.601 E(ELEC)=-19159.949 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=42.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-15079.852 grad(E)=0.757 E(BOND)=480.213 E(ANGL)=209.105 | | E(DIHE)=2008.232 E(IMPR)=56.180 E(VDW )=1283.052 E(ELEC)=-19161.701 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=42.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-15079.890 grad(E)=0.579 E(BOND)=480.209 E(ANGL)=209.112 | | E(DIHE)=2008.259 E(IMPR)=56.056 E(VDW )=1282.735 E(ELEC)=-19161.323 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=42.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-15080.451 grad(E)=0.398 E(BOND)=480.178 E(ANGL)=209.114 | | E(DIHE)=2008.222 E(IMPR)=55.974 E(VDW )=1283.727 E(ELEC)=-19162.709 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=42.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-15080.520 grad(E)=0.520 E(BOND)=480.231 E(ANGL)=209.158 | | E(DIHE)=2008.205 E(IMPR)=56.020 E(VDW )=1284.226 E(ELEC)=-19163.396 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=42.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-15081.074 grad(E)=0.497 E(BOND)=480.778 E(ANGL)=209.407 | | E(DIHE)=2008.064 E(IMPR)=56.089 E(VDW )=1285.280 E(ELEC)=-19165.722 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=42.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-15081.079 grad(E)=0.544 E(BOND)=480.847 E(ANGL)=209.441 | | E(DIHE)=2008.051 E(IMPR)=56.121 E(VDW )=1285.386 E(ELEC)=-19165.954 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=42.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-15081.458 grad(E)=0.818 E(BOND)=481.311 E(ANGL)=209.620 | | E(DIHE)=2007.963 E(IMPR)=56.151 E(VDW )=1286.525 E(ELEC)=-19168.104 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=42.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-15081.501 grad(E)=0.605 E(BOND)=481.167 E(ANGL)=209.558 | | E(DIHE)=2007.983 E(IMPR)=56.062 E(VDW )=1286.246 E(ELEC)=-19167.582 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=42.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-15081.946 grad(E)=0.484 E(BOND)=481.213 E(ANGL)=209.511 | | E(DIHE)=2007.926 E(IMPR)=55.964 E(VDW )=1287.096 E(ELEC)=-19168.750 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=42.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-15081.947 grad(E)=0.509 E(BOND)=481.220 E(ANGL)=209.511 | | E(DIHE)=2007.923 E(IMPR)=55.973 E(VDW )=1287.142 E(ELEC)=-19168.813 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=42.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15082.411 grad(E)=0.358 E(BOND)=480.962 E(ANGL)=209.388 | | E(DIHE)=2007.893 E(IMPR)=55.966 E(VDW )=1287.702 E(ELEC)=-19169.404 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=42.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-15082.556 grad(E)=0.500 E(BOND)=480.823 E(ANGL)=209.342 | | E(DIHE)=2007.867 E(IMPR)=56.059 E(VDW )=1288.241 E(ELEC)=-19169.962 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=42.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-15082.959 grad(E)=0.800 E(BOND)=481.001 E(ANGL)=209.445 | | E(DIHE)=2007.773 E(IMPR)=56.106 E(VDW )=1289.220 E(ELEC)=-19171.584 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=42.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-15083.004 grad(E)=0.596 E(BOND)=480.928 E(ANGL)=209.399 | | E(DIHE)=2007.795 E(IMPR)=56.012 E(VDW )=1288.982 E(ELEC)=-19171.196 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=42.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-15083.482 grad(E)=0.447 E(BOND)=481.205 E(ANGL)=209.587 | | E(DIHE)=2007.612 E(IMPR)=55.914 E(VDW )=1289.694 E(ELEC)=-19172.614 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=42.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-15083.485 grad(E)=0.478 E(BOND)=481.233 E(ANGL)=209.607 | | E(DIHE)=2007.599 E(IMPR)=55.923 E(VDW )=1289.746 E(ELEC)=-19172.717 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=42.627 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15083.936 grad(E)=0.350 E(BOND)=481.088 E(ANGL)=209.615 | | E(DIHE)=2007.559 E(IMPR)=55.826 E(VDW )=1290.228 E(ELEC)=-19173.410 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=42.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-15084.056 grad(E)=0.502 E(BOND)=481.064 E(ANGL)=209.686 | | E(DIHE)=2007.528 E(IMPR)=55.824 E(VDW )=1290.643 E(ELEC)=-19173.994 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=42.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0004 ----------------------- | Etotal =-15084.204 grad(E)=1.054 E(BOND)=480.806 E(ANGL)=209.713 | | E(DIHE)=2007.236 E(IMPR)=56.237 E(VDW )=1291.561 E(ELEC)=-19174.988 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=42.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0002 ----------------------- | Etotal =-15084.384 grad(E)=0.568 E(BOND)=480.874 E(ANGL)=209.676 | | E(DIHE)=2007.359 E(IMPR)=55.893 E(VDW )=1291.167 E(ELEC)=-19174.567 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=42.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-15084.805 grad(E)=0.372 E(BOND)=480.784 E(ANGL)=209.563 | | E(DIHE)=2007.229 E(IMPR)=55.923 E(VDW )=1291.678 E(ELEC)=-19175.214 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=42.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-15084.840 grad(E)=0.468 E(BOND)=480.787 E(ANGL)=209.543 | | E(DIHE)=2007.180 E(IMPR)=55.994 E(VDW )=1291.880 E(ELEC)=-19175.465 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=42.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-15085.254 grad(E)=0.351 E(BOND)=480.936 E(ANGL)=209.458 | | E(DIHE)=2007.138 E(IMPR)=55.944 E(VDW )=1292.359 E(ELEC)=-19176.391 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=42.790 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-15085.311 grad(E)=0.476 E(BOND)=481.064 E(ANGL)=209.445 | | E(DIHE)=2007.119 E(IMPR)=55.989 E(VDW )=1292.617 E(ELEC)=-19176.882 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=42.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-15085.710 grad(E)=0.606 E(BOND)=481.414 E(ANGL)=209.330 | | E(DIHE)=2006.902 E(IMPR)=56.095 E(VDW )=1293.362 E(ELEC)=-19178.194 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=42.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-15085.719 grad(E)=0.523 E(BOND)=481.352 E(ANGL)=209.335 | | E(DIHE)=2006.930 E(IMPR)=56.049 E(VDW )=1293.263 E(ELEC)=-19178.022 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=42.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-15086.076 grad(E)=0.568 E(BOND)=481.592 E(ANGL)=209.133 | | E(DIHE)=2006.770 E(IMPR)=56.090 E(VDW )=1293.870 E(ELEC)=-19178.869 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=42.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-15086.082 grad(E)=0.500 E(BOND)=481.556 E(ANGL)=209.150 | | E(DIHE)=2006.788 E(IMPR)=56.057 E(VDW )=1293.801 E(ELEC)=-19178.774 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=42.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15086.488 grad(E)=0.391 E(BOND)=481.627 E(ANGL)=208.994 | | E(DIHE)=2006.760 E(IMPR)=55.911 E(VDW )=1294.196 E(ELEC)=-19179.286 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=42.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-15086.513 grad(E)=0.487 E(BOND)=481.679 E(ANGL)=208.964 | | E(DIHE)=2006.752 E(IMPR)=55.912 E(VDW )=1294.322 E(ELEC)=-19179.446 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=42.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-15086.790 grad(E)=0.703 E(BOND)=481.780 E(ANGL)=209.018 | | E(DIHE)=2006.625 E(IMPR)=56.002 E(VDW )=1294.758 E(ELEC)=-19180.298 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=42.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-15086.823 grad(E)=0.516 E(BOND)=481.736 E(ANGL)=208.993 | | E(DIHE)=2006.656 E(IMPR)=55.913 E(VDW )=1294.649 E(ELEC)=-19180.089 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=42.775 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-15087.202 grad(E)=0.339 E(BOND)=481.791 E(ANGL)=209.226 | | E(DIHE)=2006.610 E(IMPR)=55.777 E(VDW )=1294.945 E(ELEC)=-19180.897 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=42.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-15087.222 grad(E)=0.409 E(BOND)=481.833 E(ANGL)=209.309 | | E(DIHE)=2006.597 E(IMPR)=55.778 E(VDW )=1295.032 E(ELEC)=-19181.127 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=42.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15087.596 grad(E)=0.291 E(BOND)=481.764 E(ANGL)=209.365 | | E(DIHE)=2006.558 E(IMPR)=55.808 E(VDW )=1295.251 E(ELEC)=-19181.644 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=42.798 | | 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= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-15087.714 grad(E)=0.410 E(BOND)=481.802 E(ANGL)=209.482 | | E(DIHE)=2006.524 E(IMPR)=55.890 E(VDW )=1295.468 E(ELEC)=-19182.135 | | E(HARM)=0.000 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=42.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0005 ----------------------- | Etotal =-15088.098 grad(E)=0.591 E(BOND)=481.557 E(ANGL)=209.225 | | E(DIHE)=2006.603 E(IMPR)=55.846 E(VDW )=1295.761 E(ELEC)=-19182.449 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=42.862 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-15088.117 grad(E)=0.481 E(BOND)=481.571 E(ANGL)=209.252 | | E(DIHE)=2006.588 E(IMPR)=55.820 E(VDW )=1295.707 E(ELEC)=-19182.395 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=42.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-15088.280 grad(E)=0.771 E(BOND)=481.363 E(ANGL)=209.042 | | E(DIHE)=2006.536 E(IMPR)=56.023 E(VDW )=1295.947 E(ELEC)=-19182.623 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=42.904 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-15088.369 grad(E)=0.449 E(BOND)=481.415 E(ANGL)=209.104 | | E(DIHE)=2006.555 E(IMPR)=55.844 E(VDW )=1295.855 E(ELEC)=-19182.539 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=42.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15088.670 grad(E)=0.320 E(BOND)=481.265 E(ANGL)=209.128 | | E(DIHE)=2006.511 E(IMPR)=55.786 E(VDW )=1295.989 E(ELEC)=-19182.762 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=42.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-15088.726 grad(E)=0.435 E(BOND)=481.210 E(ANGL)=209.172 | | E(DIHE)=2006.483 E(IMPR)=55.812 E(VDW )=1296.080 E(ELEC)=-19182.907 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=42.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-15089.016 grad(E)=0.537 E(BOND)=481.312 E(ANGL)=209.279 | | E(DIHE)=2006.525 E(IMPR)=55.801 E(VDW )=1296.234 E(ELEC)=-19183.582 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=42.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-15089.023 grad(E)=0.465 E(BOND)=481.290 E(ANGL)=209.259 | | E(DIHE)=2006.519 E(IMPR)=55.775 E(VDW )=1296.214 E(ELEC)=-19183.495 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=42.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15089.328 grad(E)=0.409 E(BOND)=481.508 E(ANGL)=209.228 | | E(DIHE)=2006.485 E(IMPR)=55.870 E(VDW )=1296.315 E(ELEC)=-19184.147 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=42.952 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-15089.328 grad(E)=0.422 E(BOND)=481.518 E(ANGL)=209.229 | | E(DIHE)=2006.484 E(IMPR)=55.878 E(VDW )=1296.318 E(ELEC)=-19184.168 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=42.952 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-15089.649 grad(E)=0.304 E(BOND)=481.646 E(ANGL)=209.009 | | E(DIHE)=2006.332 E(IMPR)=55.941 E(VDW )=1296.452 E(ELEC)=-19184.444 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=42.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-15089.675 grad(E)=0.386 E(BOND)=481.722 E(ANGL)=208.944 | | E(DIHE)=2006.276 E(IMPR)=56.007 E(VDW )=1296.505 E(ELEC)=-19184.547 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=42.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-15090.012 grad(E)=0.389 E(BOND)=481.796 E(ANGL)=208.868 | | E(DIHE)=2006.076 E(IMPR)=56.081 E(VDW )=1296.715 E(ELEC)=-19184.905 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=42.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-15090.022 grad(E)=0.461 E(BOND)=481.831 E(ANGL)=208.864 | | E(DIHE)=2006.036 E(IMPR)=56.119 E(VDW )=1296.759 E(ELEC)=-19184.978 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=42.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-15090.159 grad(E)=0.747 E(BOND)=482.136 E(ANGL)=208.944 | | E(DIHE)=2005.936 E(IMPR)=56.191 E(VDW )=1296.990 E(ELEC)=-19185.657 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=42.880 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-15090.238 grad(E)=0.434 E(BOND)=482.002 E(ANGL)=208.902 | | E(DIHE)=2005.973 E(IMPR)=56.068 E(VDW )=1296.901 E(ELEC)=-19185.402 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=42.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15090.523 grad(E)=0.290 E(BOND)=482.163 E(ANGL)=208.931 | | E(DIHE)=2005.959 E(IMPR)=55.920 E(VDW )=1297.008 E(ELEC)=-19185.828 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=42.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-15090.610 grad(E)=0.383 E(BOND)=482.379 E(ANGL)=209.000 | | E(DIHE)=2005.947 E(IMPR)=55.842 E(VDW )=1297.113 E(ELEC)=-19186.226 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=42.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-15090.900 grad(E)=0.435 E(BOND)=482.211 E(ANGL)=209.005 | | E(DIHE)=2005.925 E(IMPR)=55.725 E(VDW )=1297.197 E(ELEC)=-19186.316 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=42.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-15090.900 grad(E)=0.440 E(BOND)=482.210 E(ANGL)=209.006 | | E(DIHE)=2005.925 E(IMPR)=55.725 E(VDW )=1297.198 E(ELEC)=-19186.317 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=42.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-15091.143 grad(E)=0.457 E(BOND)=481.886 E(ANGL)=208.974 | | E(DIHE)=2005.946 E(IMPR)=55.621 E(VDW )=1297.304 E(ELEC)=-19186.204 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=42.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15091.150 grad(E)=0.389 E(BOND)=481.922 E(ANGL)=208.973 | | E(DIHE)=2005.943 E(IMPR)=55.612 E(VDW )=1297.289 E(ELEC)=-19186.220 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=42.854 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15091.410 grad(E)=0.278 E(BOND)=481.722 E(ANGL)=208.914 | | E(DIHE)=2005.886 E(IMPR)=55.639 E(VDW )=1297.358 E(ELEC)=-19186.226 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=42.823 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-15091.451 grad(E)=0.371 E(BOND)=481.641 E(ANGL)=208.902 | | E(DIHE)=2005.854 E(IMPR)=55.703 E(VDW )=1297.401 E(ELEC)=-19186.228 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=42.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-15091.712 grad(E)=0.478 E(BOND)=481.655 E(ANGL)=208.906 | | E(DIHE)=2005.829 E(IMPR)=55.843 E(VDW )=1297.406 E(ELEC)=-19186.621 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=42.778 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-15091.713 grad(E)=0.447 E(BOND)=481.650 E(ANGL)=208.903 | | E(DIHE)=2005.830 E(IMPR)=55.825 E(VDW )=1297.406 E(ELEC)=-19186.596 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=42.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15091.940 grad(E)=0.483 E(BOND)=481.656 E(ANGL)=209.044 | | E(DIHE)=2005.811 E(IMPR)=55.821 E(VDW )=1297.385 E(ELEC)=-19186.938 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=42.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15091.944 grad(E)=0.424 E(BOND)=481.649 E(ANGL)=209.024 | | E(DIHE)=2005.813 E(IMPR)=55.802 E(VDW )=1297.387 E(ELEC)=-19186.898 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=42.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15092.216 grad(E)=0.290 E(BOND)=481.534 E(ANGL)=209.099 | | E(DIHE)=2005.678 E(IMPR)=55.751 E(VDW )=1297.394 E(ELEC)=-19186.945 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=42.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-15092.239 grad(E)=0.366 E(BOND)=481.512 E(ANGL)=209.143 | | E(DIHE)=2005.626 E(IMPR)=55.772 E(VDW )=1297.399 E(ELEC)=-19186.962 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=42.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-15092.519 grad(E)=0.284 E(BOND)=481.355 E(ANGL)=209.153 | | E(DIHE)=2005.505 E(IMPR)=55.661 E(VDW )=1297.368 E(ELEC)=-19186.815 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=42.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-15092.548 grad(E)=0.373 E(BOND)=481.316 E(ANGL)=209.179 | | E(DIHE)=2005.453 E(IMPR)=55.651 E(VDW )=1297.356 E(ELEC)=-19186.749 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=42.798 | | 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= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-15092.708 grad(E)=0.631 E(BOND)=481.503 E(ANGL)=209.248 | | E(DIHE)=2005.336 E(IMPR)=55.740 E(VDW )=1297.290 E(ELEC)=-19187.081 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=42.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-15092.757 grad(E)=0.410 E(BOND)=481.422 E(ANGL)=209.213 | | E(DIHE)=2005.374 E(IMPR)=55.646 E(VDW )=1297.310 E(ELEC)=-19186.973 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=42.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-15092.993 grad(E)=0.319 E(BOND)=481.683 E(ANGL)=209.287 | | E(DIHE)=2005.370 E(IMPR)=55.615 E(VDW )=1297.239 E(ELEC)=-19187.446 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=42.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-15092.997 grad(E)=0.361 E(BOND)=481.732 E(ANGL)=209.303 | | E(DIHE)=2005.369 E(IMPR)=55.627 E(VDW )=1297.229 E(ELEC)=-19187.517 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=42.797 | | 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 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 134 ========== set-i-atoms 27 SER HA set-j-atoms 64 GLY HA1 R= 4.773 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.203 E(NOE)= 2.068 ========== spectrum 1 restraint 216 ========== set-i-atoms 3 GLU HA set-j-atoms 3 GLU HG2 R= 3.568 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.238 E(NOE)= 2.842 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.219 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.259 E(NOE)= 3.365 ========== spectrum 1 restraint 837 ========== set-i-atoms 10 THR HB set-j-atoms 11 THR HN R= 3.059 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.229 E(NOE)= 2.617 ========== spectrum 1 restraint 943 ========== set-i-atoms 48 ILE HN set-j-atoms 60 GLU HG2 R= 5.770 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.270 E(NOE)= 3.649 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 5 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 5 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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 6 ========== set-i-atoms 67 SER HB1 set-j-atoms 68 LEU HN R= 3.466 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.097 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.197 E(NOE)= 1.945 ========== spectrum 1 restraint 46 ========== set-i-atoms 24 ALA HA set-j-atoms 25 GLY HN R= 3.364 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.124 E(NOE)= 0.770 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.298 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.128 E(NOE)= 0.813 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.412 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.142 E(NOE)= 1.013 ========== spectrum 1 restraint 134 ========== set-i-atoms 27 SER HA set-j-atoms 64 GLY HA1 R= 4.773 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.203 E(NOE)= 2.068 ========== spectrum 1 restraint 184 ========== set-i-atoms 63 ASP HB2 set-j-atoms 66 LYS HN R= 4.459 NOE= 0.00 (- 0.00/+ 4.26) Delta= -0.199 E(NOE)= 1.980 ========== spectrum 1 restraint 192 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HB1 R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 216 ========== set-i-atoms 3 GLU HA set-j-atoms 3 GLU HG2 R= 3.568 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.238 E(NOE)= 2.842 ========== spectrum 1 restraint 262 ========== set-i-atoms 20 LYS HA set-j-atoms 20 LYS HD1 R= 4.538 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 712 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HB1 R= 3.463 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 742 ========== set-i-atoms 89 GLU HA set-j-atoms 90 ASP HN R= 3.290 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.150 E(NOE)= 1.123 ========== spectrum 1 restraint 750 ========== set-i-atoms 43 VAL HA set-j-atoms 46 MET HN R= 3.967 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 760 ========== set-i-atoms 52 ASP HN set-j-atoms 52 ASP HB2 R= 3.549 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.129 E(NOE)= 0.826 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.219 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.259 E(NOE)= 3.365 ========== spectrum 1 restraint 837 ========== set-i-atoms 10 THR HB set-j-atoms 11 THR HN R= 3.059 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.229 E(NOE)= 2.617 ========== spectrum 1 restraint 841 ========== set-i-atoms 37 LEU HA set-j-atoms 40 GLY HN R= 3.991 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 853 ========== set-i-atoms 28 LEU HN set-j-atoms 66 LYS HN R= 4.482 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.132 E(NOE)= 0.874 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.658 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.148 E(NOE)= 1.098 ========== spectrum 1 restraint 943 ========== set-i-atoms 48 ILE HN set-j-atoms 60 GLU HG2 R= 5.770 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.270 E(NOE)= 3.649 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.133 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.193 E(NOE)= 1.871 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 21 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 21 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 21.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.222303E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 114 overall scale = 200.0000 Number of dihedral angle restraints= 114 Number of violations greater than 5.000: 0 RMS deviation= 0.596 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.595666 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 6 C | 7 N ) 1.255 1.329 -0.074 1.360 250.000 ( 10 C | 11 N ) 1.271 1.329 -0.058 0.841 250.000 ( 45 N | 45 CA ) 1.407 1.458 -0.051 0.657 250.000 ( 48 CA | 48 CB ) 1.597 1.540 0.057 0.818 250.000 ( 89 C | 90 N ) 1.261 1.329 -0.068 1.158 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191521E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 N | 8 CA | 8 C ) 104.993 111.140 -6.147 2.877 250.000 ( 10 HB | 10 CB | 10 OG1 ) 103.526 108.693 -5.167 0.407 50.000 ( 11 N | 11 CA | 11 C ) 105.876 111.140 -5.264 2.110 250.000 ( 11 HB | 11 CB | 11 OG1 ) 115.934 108.693 7.241 0.799 50.000 ( 10 C | 11 N | 11 HN ) 114.113 119.249 -5.136 0.402 50.000 ( 27 N | 27 CA | 27 HA ) 117.666 108.051 9.615 1.408 50.000 ( 27 CB | 27 OG | 27 HG ) 103.500 109.497 -5.997 0.548 50.000 ( 45 HN | 45 N | 45 CA ) 114.139 119.237 -5.098 0.396 50.000 ( 44 C | 45 N | 45 HN ) 124.249 119.249 5.000 0.381 50.000 ( 47 HH11| 47 NH1 | 47 HH12) 114.565 120.002 -5.437 0.450 50.000 ( 56 N | 56 CA | 56 C ) 117.033 111.140 5.893 2.645 250.000 ( 61 N | 61 CA | 61 C ) 116.797 111.140 5.657 2.437 250.000 ( 61 HA | 61 CA | 61 C ) 97.409 108.991 -11.583 2.043 50.000 ( 61 CB | 61 CA | 61 C ) 116.464 110.109 6.354 3.075 250.000 ( 61 C | 62 N | 62 HN ) 110.431 119.249 -8.818 1.184 50.000 ( 63 CA | 63 CB | 63 HB2 ) 117.457 109.283 8.174 1.018 50.000 ( 64 N | 64 CA | 64 HA1 ) 117.528 108.851 8.677 1.147 50.000 ( 66 CG | 66 CD | 66 CE ) 116.463 111.312 5.151 2.020 250.000 ( 78 HH11| 78 NH1 | 78 HH12) 114.785 120.002 -5.217 0.415 50.000 ( 80 HE2 | 80 NE2 | 80 CE1 ) 119.241 125.190 -5.949 0.539 50.000 ( 89 N | 89 CA | 89 HA ) 101.459 108.051 -6.592 0.662 50.000 ( 89 N | 89 CA | 89 C ) 116.975 111.140 5.835 2.593 250.000 ( 89 HA | 89 CA | 89 C ) 101.053 108.991 -7.938 0.960 50.000 ( 88 C | 89 N | 89 CA ) 127.367 121.654 5.712 2.485 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.210 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.21033 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) -171.709 180.000 -8.291 2.094 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -171.158 180.000 -8.842 2.382 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -174.759 180.000 -5.241 0.837 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.888 180.000 5.112 0.796 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -173.593 180.000 -6.407 1.250 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -172.187 180.000 -7.813 1.859 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) 174.877 180.000 5.123 0.799 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -164.352 180.000 -15.648 7.459 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 173.105 180.000 6.895 1.448 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.037 180.000 5.963 1.083 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) 174.185 180.000 5.815 1.030 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -171.617 180.000 -8.383 2.141 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -173.021 180.000 -6.979 1.484 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.467 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.46733 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4025 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4025 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 7752 exclusions, 3543 interactions(1-4) and 4209 GB exclusions NBONDS: found 149524 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3531.209 grad(E)=2.861 E(BOND)=56.404 E(ANGL)=174.128 | | E(DIHE)=401.074 E(IMPR)=55.627 E(VDW )=-348.378 E(ELEC)=-3915.325 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=42.797 | | 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 | ------------------------------------------------------------------------------- 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: 1385 atoms have been selected out of 4025 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_8.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4025 current= 0 HEAP: maximum use= 2159647 current use= 822672 X-PLOR: total CPU time= 750.4000 s X-PLOR: entry time at 18:08:58 3-Mar-04 X-PLOR: exit time at 18:21:28 3-Mar-04